QMMM workflow using GROMACS and VOTCA-XTP

What is this tutorial about

In this tutorial, we will learn how to set and perform excited state calculation using the Votca XTP library. We will use methane as our QM region.

Requirements

• You will need to install VOTCA using the instructions described here

• Once the installation is completed you need to activate the VOTCA enviroment by running the VOTCARC.bash script that has been installed at the bin subfolder for the path that you have provided for the installation step above

Interacting with the XTP command line interface

The XTP package offers the following command line interface that the user can interact with:

• xtp_map

• xtp_parallel

• xtp_run

• xtp_tools

Run the following command to view the help message of xtp_tools:

!xtp_tools -h

==================================================
========   VOTCA (http://www.votca.org)   ========
==================================================

please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues

xtp_tools, version 2026-dev gitid: fb6b339 (compiled Oct 22 2026, 18:30:16)

Runs excitation/charge transport tools



Allowed options:
  -h [ --help ]                 display this help and exit
  --verbose                     be loud and noisy
  --verbose1                    be very loud and noisy
  -v [ --verbose2 ]             be extremly loud and noisy
  -o [ --options ] arg          Tool user options.
  -t [ --nthreads ] arg (=1)    number of threads to create
  -M [ --memory ] arg (=0)      memory in GB for the whole process, used to
                              choose caches and batch sizes (shared equally by
                              concurrent jobs; 0: built-in defaults)
  -e [ --execute ] arg        Name of Tool to run
  -l [ --list ]               Lists all available Tools
  -d [ --description ] arg    Short description of a Tools
  -c [ --cmdoptions ] arg     Modify options via command line by e.g. '-c
                              xmltag.subtag=value'. Use whitespace to separate
                              multiple options
  -p [ --printoptions ] arg   Prints xml options of a Tool

Note

• In Jupyter the ! symbol means: run the following command as a standard unix command

• In Jupyter the command %env set an environmental variable

Setting the environment

Remove previous hdf5 file

!rm -f state.hdf5

Generate the topology from the Gromacs file

runs the mapping from MD coordinates to segments and creates an hdf5 file. You can explore the generated state.hdf5 file with e.g. hdf5itebrowser. In Python, you can use the h5py library.

!xtp_map -t MD_FILES/topol.tpr -c MD_FILES/conf.gro -s system.xml -f state.hdf5

==================================================
========   VOTCA (http://www.votca.org)   ========
==================================================

please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues

xtp_map, version 2026-dev gitid: fb6b339 (compiled Oct 22 2026, 18:30:16)

Reading file MD_FILES/topol.tpr, VERSION 5.1.1 (single precision)
Note: file tpx version 103, software tpx version 138
adding Methane
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209
209
First loop done...
210
1
209
209
First loop done...
210
1
209
209
First loop done...
210
1
209
209
1
Methane
First loop done...
215
1
214
214
First loop done...
215
1
214
214
First loop done...
215
1
214
214
First loop done...
215
1
214
214
First loop done...
215
1
214
214
First loop done...
215
1
214
214
First loop done...
215
1
214
214
First loop done...
215
1
214
214
First loop done...
215
1
214
214
1
Methane
First loop done...
220
1
219
219
First loop done...
220
1
219
219
First loop done...
220
1
219
219
First loop done...
220
1
219
219
First loop done...
220
1
219
219
First loop done...
220
1
219
219
First loop done...
220
1
219
219
First loop done...
220
1
219
219
First loop done...
220
1
219
219
1
Methane
First loop done...
225
1
224
224
First loop done...
225
1
224
224
First loop done...
225
1
224
224
First loop done...
225
1
224
224
First loop done...
225
1
224
224
First loop done...
225
1
224
224
First loop done...
225
1
224
224
First loop done...
225
1
224
224
First loop done...
225
1
224
224
1
Methane
First loop done...
230
1
229
229
First loop done...
230
1
229
229
First loop done...
230
1
229
229
First loop done...
230
1
229
229
First loop done...
230
1
229
229
First loop done...
230
1
229
229
First loop done...
230
1
229
229
First loop done...
230
1
229
229
First loop done...
230
1
229
229
1
Methane
First loop done...
235
1
234
234
First loop done...
235
1
234
234
First loop done...
235
1
234
234
First loop done...
235
1
234
234
First loop done...
235
1
234
234
First loop done...
235
1
234
234
First loop done...
235
1
234
234
First loop done...
235
1
234
234
First loop done...
235
1
234
234
1
Methane
First loop done...
240
1
239
239
First loop done...
240
1
239
239
First loop done...
240
1
239
239
First loop done...
240
1
239
239
First loop done...
240
1
239
239
First loop done...
240
1
239
239
First loop done...
240
1
239
239
First loop done...
240
1
239
239
First loop done...
240
1
239
239
1
Methane
First loop done...
245
1
244
244
First loop done...
245
1
244
244
First loop done...
245
1
244
244
First loop done...
245
1
244
244
First loop done...
245
1
244
244
First loop done...
245
1
244
244
First loop done...
245
1
244
244
First loop done...
245
1
244
244
First loop done...
245
1
244
244
1
Methane
First loop done...
250
1
249
249
First loop done...
250
1
249
249
First loop done...
250
1
249
249
First loop done...
250
1
249
249
First loop done...
250
1
249
249
First loop done...
250
1
249
249
First loop done...
250
1
249
249
First loop done...
250
1
249
249
First loop done...
250
1
249
249
1
Methane
First loop done...
255
1
254
254
First loop done...
255
1
254
254
First loop done...
255
1
254
254
First loop done...
255
1
254
254
First loop done...
255
1
254
254
First loop done...
255
1
254
254
First loop done...
255
1
254
254
First loop done...
255
1
254
254
First loop done...
255
1
254
254
1
Methane
First loop done...
260
1
259
259
First loop done...
260
1
259
259
First loop done...
260
1
259
259
First loop done...
260
1
259
259
First loop done...
260
1
259
259
First loop done...
260
1
259
259
First loop done...
260
1
259
259
First loop done...
260
1
259
259
First loop done...
260
1
259
259
1
Methane
First loop done...
265
1
264
264
First loop done...
265
1
264
264
First loop done...
265
1
264
264
First loop done...
265
1
264
264
First loop done...
265
1
264
264
First loop done...
265
1
264
264
First loop done...
265
1
264
264
First loop done...
265
1
264
264
First loop done...
265
1
264
264
1
Methane
First loop done...
270
1
269
269
First loop done...
270
1
269
269
First loop done...
270
1
269
269
First loop done...
270
1
269
269
First loop done...
270
1
269
269
First loop done...
270
1
269
269
First loop done...
270
1
269
269
First loop done...
270
1
269
269
First loop done...
270
1
269
269
1
Methane
First loop done...
275
1
274
274
First loop done...
275
1
274
274
First loop done...
275
1
274
274
First loop done...
275
1
274
274
First loop done...
275
1
274
274
First loop done...
275
1
274
274
First loop done...
275
1
274
274
First loop done...
275
1
274
274
First loop done...
275
1
274
274
1
Methane
First loop done...
280
1
279
279
First loop done...
280
1
279
279
First loop done...
280
1
279
279
First loop done...
280
1
279
279
First loop done...
280
1
279
279
First loop done...
280
1
279
279
First loop done...
280
1
279
279
First loop done...
280
1
279
279
First loop done...
280
1
279
279
1
Methane
First loop done...
285
1
284
284
First loop done...
285
1
284
284
First loop done...
285
1
284
284
First loop done...
285
1
284
284
First loop done...
285
1
284
284
First loop done...
285
1
284
284
First loop done...
285
1
284
284
First loop done...
285
1
284
284
First loop done...
285
1
284
284
1
Methane
First loop done...
290
1
289
289
First loop done...
290
1
289
289
First loop done...
290
1
289
289
First loop done...
290
1
289
289
First loop done...
290
1
289
289
First loop done...
290
1
289
289
First loop done...
290
1
289
289
First loop done...
290
1
289
289
First loop done...
290
1
289
289
1
Methane
First loop done...
295
1
294
294
First loop done...
295
1
294
294
First loop done...
295
1
294
294
First loop done...
295
1
294
294
First loop done...
295
1
294
294
First loop done...
295
1
294
294
First loop done...
295
1
294
294
First loop done...
295
1
294
294
First loop done...
295
1
294
294
1
Methane
First loop done...
300
1
299
299
First loop done...
300
1
299
299
First loop done...
300
1
299
299
First loop done...
300
1
299
299
First loop done...
300
1
299
299
First loop done...
300
1
299
299
First loop done...
300
1
299
299
First loop done...
300
1
299
299
First loop done...
300
1
299
299
1
Methane
First loop done...
305
1
304
304
First loop done...
305
1
304
304
First loop done...
305
1
304
304
First loop done...
305
1
304
304
First loop done...
305
1
304
304
First loop done...
305
1
304
304
First loop done...
305
1
304
304
First loop done...
305
1
304
304
First loop done...
305
1
304
304
1
Methane
First loop done...
310
1
309
309
First loop done...
310
1
309
309
First loop done...
310
1
309
309
First loop done...
310
1
309
309
First loop done...
310
1
309
309
First loop done...
310
1
309
309
First loop done...
310
1
309
309
First loop done...
310
1
309
309
First loop done...
310
1
309
309
1
Methane
First loop done...
315
1
314
314
First loop done...
315
1
314
314
First loop done...
315
1
314
314
First loop done...
315
1
314
314
First loop done...
315
1
314
314
First loop done...
315
1
314
314
First loop done...
315
1
314
314
First loop done...
315
1
314
314
First loop done...
315
1
314
314
1
Methane
First loop done...
320
1
319
319
First loop done...
320
1
319
319
First loop done...
320
1
319
319
First loop done...
320
1
319
319
First loop done...
320
1
319
319
First loop done...
320
1
319
319
First loop done...
320
1
319
319
First loop done...
320
1
319
319
First loop done...
320
1
319
319
1
Methane
First loop done...
325
1
324
324
First loop done...
325
1
324
324
First loop done...
325
1
324
324
First loop done...
325
1
324
324
First loop done...
325
1
324
324
First loop done...
325
1
324
324
First loop done...
325
1
324
324
First loop done...
325
1
324
324
First loop done...
325
1
324
324
1
Methane
First loop done...
330
1
329
329
First loop done...
330
1
329
329
First loop done...
330
1
329
329
First loop done...
330
1
329
329
First loop done...
330
1
329
329
First loop done...
330
1
329
329
First loop done...
330
1
329
329
First loop done...
330
1
329
329
First loop done...
330
1
329
329
1
Methane
First loop done...
335
1
334
334
First loop done...
335
1
334
334
First loop done...
335
1
334
334
First loop done...
335
1
334
334
First loop done...
335
1
334
334
First loop done...
335
1
334
334
First loop done...
335
1
334
334
First loop done...
335
1
334
334
First loop done...
335
1
334
334
1
Methane
First loop done...
340
1
339
339
First loop done...
340
1
339
339
First loop done...
340
1
339
339
First loop done...
340
1
339
339
First loop done...
340
1
339
339
First loop done...
340
1
339
339
First loop done...
340
1
339
339
First loop done...
340
1
339
339
First loop done...
340
1
339
339
1
Methane
First loop done...
345
1
344
344
First loop done...
345
1
344
344
First loop done...
345
1
344
344
First loop done...
345
1
344
344
First loop done...
345
1
344
344
First loop done...
345
1
344
344
First loop done...
345
1
344
344
First loop done...
345
1
344
344
First loop done...
345
1
344
344
1
Methane
First loop done...
350
1
349
349
First loop done...
350
1
349
349
First loop done...
350
1
349
349
First loop done...
350
1
349
349
First loop done...
350
1
349
349
First loop done...
350
1
349
349
First loop done...
350
1
349
349
First loop done...
350
1
349
349
First loop done...
350
1
349
349
1
Methane
First loop done...
355
1
354
354
First loop done...
355
1
354
354
First loop done...
355
1
354
354
First loop done...
355
1
354
354
First loop done...
355
1
354
354
First loop done...
355
1
354
354
First loop done...
355
1
354
354
First loop done...
355
1
354
354
First loop done...
355
1
354
354
1
Methane
First loop done...
360
1
359
359
First loop done...
360
1
359
359
First loop done...
360
1
359
359
First loop done...
360
1
359
359
First loop done...
360
1
359
359
First loop done...
360
1
359
359
First loop done...
360
1
359
359
First loop done...
360
1
359
359
First loop done...
360
1
359
359
1
Methane
First loop done...
365
1
364
364
First loop done...
365
1
364
364
First loop done...
365
1
364
364
First loop done...
365
1
364
364
First loop done...
365
1
364
364
First loop done...
365
1
364
364
First loop done...
365
1
364
364
First loop done...
365
1
364
364
First loop done...
365
1
364
364
1
Methane
First loop done...
370
1
369
369
First loop done...
370
1
369
369
First loop done...
370
1
369
369
First loop done...
370
1
369
369
First loop done...
370
1
369
369
First loop done...
370
1
369
369
First loop done...
370
1
369
369
First loop done...
370
1
369
369
First loop done...
370
1
369
369
1
Methane
First loop done...
375
1
374
374
First loop done...
375
1
374
374
First loop done...
375
1
374
374
First loop done...
375
1
374
374
First loop done...
375
1
374
374
First loop done...
375
1
374
374
First loop done...
375
1
374
374
First loop done...
375
1
374
374
First loop done...
375
1
374
374
1
Methane
First loop done...
380
1
379
379
First loop done...
380
1
379
379
First loop done...
380
1
379
379
First loop done...
380
1
379
379
First loop done...
380
1
379
379
First loop done...
380
1
379
379
First loop done...
380
1
379
379
First loop done...
380
1
379
379
First loop done...
380
1
379
379
1
Methane
First loop done...
385
1
384
384
First loop done...
385
1
384
384
First loop done...
385
1
384
384
First loop done...
385
1
384
384
First loop done...
385
1
384
384
First loop done...
385
1
384
384
First loop done...
385
1
384
384
First loop done...
385
1
384
384
First loop done...
385
1
384
384
1
Methane
First loop done...
390
1
389
389
First loop done...
390
1
389
389
First loop done...
390
1
389
389
First loop done...
390
1
389
389
First loop done...
390
1
389
389
First loop done...
390
1
389
389
First loop done...
390
1
389
389
First loop done...
390
1
389
389
First loop done...
390
1
389
389
1
Methane
First loop done...
395
1
394
394
First loop done...
395
1
394
394
First loop done...
395
1
394
394
First loop done...
395
1
394
394
First loop done...
395
1
394
394
First loop done...
395
1
394
394
First loop done...
395
1
394
394
First loop done...
395
1
394
394
First loop done...
395
1
394
394
1
Methane
First loop done...
400
1
399
399
First loop done...
400
1
399
399
First loop done...
400
1
399
399
First loop done...
400
1
399
399
First loop done...
400
1
399
399
First loop done...
400
1
399
399
First loop done...
400
1
399
399
First loop done...
400
1
399
399
First loop done...
400
1
399
399
1
Methane
First loop done...
405
1
404
404
First loop done...
405
1
404
404
First loop done...
405
1
404
404
First loop done...
405
1
404
404
First loop done...
405
1
404
404
First loop done...
405
1
404
404
First loop done...
405
1
404
404
First loop done...
405
1
404
404
First loop done...
405
1
404
404
1
Methane
First loop done...
410
1
409
409
First loop done...
410
1
409
409
First loop done...
410
1
409
409
First loop done...
410
1
409
409
First loop done...
410
1
409
409
First loop done...
410
1
409
409
First loop done...
410
1
409
409
First loop done...
410
1
409
409
First loop done...
410
1
409
409
1
Methane
First loop done...
415
1
414
414
First loop done...
415
1
414
414
First loop done...
415
1
414
414
First loop done...
415
1
414
414
First loop done...
415
1
414
414
First loop done...
415
1
414
414
First loop done...
415
1
414
414
First loop done...
415
1
414
414
First loop done...
415
1
414
414
1
Methane
First loop done...
420
1
419
419
First loop done...
420
1
419
419
First loop done...
420
1
419
419
First loop done...
420
1
419
419
First loop done...
420
1
419
419
First loop done...
420
1
419
419
First loop done...
420
1
419
419
First loop done...
420
1
419
419
First loop done...
420
1
419
419
1
Methane
First loop done...
425
1
424
424
First loop done...
425
1
424
424
First loop done...
425
1
424
424
First loop done...
425
1
424
424
First loop done...
425
1
424
424
First loop done...
425
1
424
424
First loop done...
425
1
424
424
First loop done...
425
1
424
424
First loop done...
425
1
424
424
1
Methane
First loop done...
430
1
429
429
First loop done...
430
1
429
429
First loop done...
430
1
429
429
First loop done...
430
1
429
429
First loop done...
430
1
429
429
First loop done...
430
1
429
429
First loop done...
430
1
429
429
First loop done...
430
1
429
429
First loop done...
430
1
429
429
1
Methane
First loop done...
435
1
434
434
First loop done...
435
1
434
434
First loop done...
435
1
434
434
First loop done...
435
1
434
434
First loop done...
435
1
434
434
First loop done...
435
1
434
434
First loop done...
435
1
434
434
First loop done...
435
1
434
434
First loop done...
435
1
434
434
1
Methane
First loop done...
440
1
439
439
First loop done...
440
1
439
439
First loop done...
440
1
439
439
First loop done...
440
1
439
439
First loop done...
440
1
439
439
First loop done...
440
1
439
439
First loop done...
440
1
439
439
First loop done...
440
1
439
439
First loop done...
440
1
439
439
1
Methane
First loop done...
445
1
444
444
First loop done...
445
1
444
444
First loop done...
445
1
444
444
First loop done...
445
1
444
444
First loop done...
445
1
444
444
First loop done...
445
1
444
444
First loop done...
445
1
444
444
First loop done...
445
1
444
444
First loop done...
445
1
444
444
1
Methane
First loop done...
450
1
449
449
First loop done...
450
1
449
449
First loop done...
450
1
449
449
First loop done...
450
1
449
449
First loop done...
450
1
449
449
First loop done...
450
1
449
449
First loop done...
450
1
449
449
First loop done...
450
1
449
449
First loop done...
450
1
449
449
1
Methane
First loop done...
455
1
454
454
First loop done...
455
1
454
454
First loop done...
455
1
454
454
First loop done...
455
1
454
454
First loop done...
455
1
454
454
First loop done...
455
1
454
454
First loop done...
455
1
454
454
First loop done...
455
1
454
454
First loop done...
455
1
454
454
1
Methane
First loop done...
460
1
459
459
First loop done...
460
1
459
459
First loop done...
460
1
459
459
First loop done...
460
1
459
459
First loop done...
460
1
459
459
First loop done...
460
1
459
459
First loop done...
460
1
459
459
First loop done...
460
1
459
459
First loop done...
460
1
459
459
1
Methane
First loop done...
465
1
464
464
First loop done...
465
1
464
464
First loop done...
465
1
464
464
First loop done...
465
1
464
464
First loop done...
465
1
464
464
First loop done...
465
1
464
464
First loop done...
465
1
464
464
First loop done...
465
1
464
464
First loop done...
465
1
464
464
1
Methane
First loop done...
470
1
469
469
First loop done...
470
1
469
469
First loop done...
470
1
469
469
First loop done...
470
1
469
469
First loop done...
470
1
469
469
First loop done...
470
1
469
469
First loop done...
470
1
469
469
First loop done...
470
1
469
469
First loop done...
470
1
469
469
1
Methane
First loop done...
475
1
474
474
First loop done...
475
1
474
474
First loop done...
475
1
474
474
First loop done...
475
1
474
474
First loop done...
475
1
474
474
First loop done...
475
1
474
474
First loop done...
475
1
474
474
First loop done...
475
1
474
474
First loop done...
475
1
474
474
1
Methane
First loop done...
480
1
479
479
First loop done...
480
1
479
479
First loop done...
480
1
479
479
First loop done...
480
1
479
479
First loop done...
480
1
479
479
First loop done...
480
1
479
479
First loop done...
480
1
479
479
First loop done...
480
1
479
479
First loop done...
480
1
479
479
1
Methane
First loop done...
485
1
484
484
First loop done...
485
1
484
484
First loop done...
485
1
484
484
First loop done...
485
1
484
484
First loop done...
485
1
484
484
First loop done...
485
1
484
484
First loop done...
485
1
484
484
First loop done...
485
1
484
484
First loop done...
485
1
484
484
1
Methane
First loop done...
490
1
489
489
First loop done...
490
1
489
489
First loop done...
490
1
489
489
First loop done...
490
1
489
489
First loop done...
490
1
489
489
First loop done...
490
1
489
489
First loop done...
490
1
489
489
First loop done...
490
1
489
489
First loop done...
490
1
489
489
1
Methane
First loop done...
495
1
494
494
First loop done...
495
1
494
494
First loop done...
495
1
494
494
First loop done...
495
1
494
494
First loop done...
495
1
494
494
First loop done...
495
1
494
494
First loop done...
495
1
494
494
First loop done...
495
1
494
494
First loop done...
495
1
494
494
1
Methane
First loop done...
500
1
499
499
First loop done...
500
1
499
499
First loop done...
500
1
499
499
First loop done...
500
1
499
499
First loop done...
500
1
499
499
First loop done...
500
1
499
499
First loop done...
500
1
499
499
First loop done...
500
1
499
499
First loop done...
500
1
499
499
1
Methane
First loop done...
505
1
504
504
First loop done...
505
1
504
504
First loop done...
505
1
504
504
First loop done...
505
1
504
504
First loop done...
505
1
504
504
First loop done...
505
1
504
504
First loop done...
505
1
504
504
First loop done...
505
1
504
504
First loop done...
505
1
504
504
1
Methane
First loop done...
510
1
509
509
First loop done...
510
1
509
509
First loop done...
510
1
509
509
First loop done...
510
1
509
509
First loop done...
510
1
509
509
First loop done...
510
1
509
509
First loop done...
510
1
509
509
First loop done...
510
1
509
509
First loop done...
510
1
509
509
1
Methane
First loop done...
515
1
514
514
First loop done...
515
1
514
514
First loop done...
515
1
514
514
First loop done...
515
1
514
514
First loop done...
515
1
514
514
First loop done...
515
1
514
514
First loop done...
515
1
514
514
First loop done...
515
1
514
514
First loop done...
515
1
514
514
1
Methane
First loop done...
520
1
519
519
First loop done...
520
1
519
519
First loop done...
520
1
519
519
First loop done...
520
1
519
519
First loop done...
520
1
519
519
First loop done...
520
1
519
519
First loop done...
520
1
519
519
First loop done...
520
1
519
519
First loop done...
520
1
519
519
1
Methane
First loop done...
525
1
524
524
First loop done...
525
1
524
524
First loop done...
525
1
524
524
First loop done...
525
1
524
524
First loop done...
525
1
524
524
First loop done...
525
1
524
524
First loop done...
525
1
524
524
First loop done...
525
1
524
524
First loop done...
525
1
524
524
1
Methane
First loop done...
530
1
529
529
First loop done...
530
1
529
529
First loop done...
530
1
529
529
First loop done...
530
1
529
529
First loop done...
530
1
529
529
First loop done...
530
1
529
529
First loop done...
530
1
529
529
First loop done...
530
1
529
529
First loop done...
530
1
529
529
1
Methane
First loop done...
535
1
534
534
First loop done...
535
1
534
534
First loop done...
535
1
534
534
First loop done...
535
1
534
534
First loop done...
535
1
534
534
First loop done...
535
1
534
534
First loop done...
535
1
534
534
First loop done...
535
1
534
534
First loop done...
535
1
534
534
1
Methane
First loop done...
540
1
539
539
First loop done...
540
1
539
539
First loop done...
540
1
539
539
First loop done...
540
1
539
539
First loop done...
540
1
539
539
First loop done...
540
1
539
539
First loop done...
540
1
539
539
First loop done...
540
1
539
539
First loop done...
540
1
539
539
1
Methane
First loop done...
545
1
544
544
First loop done...
545
1
544
544
First loop done...
545
1
544
544
First loop done...
545
1
544
544
First loop done...
545
1
544
544
First loop done...
545
1
544
544
First loop done...
545
1
544
544
First loop done...
545
1
544
544
First loop done...
545
1
544
544
1
Methane
First loop done...
550
1
549
549
First loop done...
550
1
549
549
First loop done...
550
1
549
549
First loop done...
550
1
549
549
First loop done...
550
1
549
549
First loop done...
550
1
549
549
First loop done...
550
1
549
549
First loop done...
550
1
549
549
First loop done...
550
1
549
549
1
Methane
First loop done...
555
1
554
554
First loop done...
555
1
554
554
First loop done...
555
1
554
554
First loop done...
555
1
554
554
First loop done...
555
1
554
554
First loop done...
555
1
554
554
First loop done...
555
1
554
554
First loop done...
555
1
554
554
First loop done...
555
1
554
554
1
Methane
First loop done...
560
1
559
559
First loop done...
560
1
559
559
First loop done...
560
1
559
559
First loop done...
560
1
559
559
First loop done...
560
1
559
559
First loop done...
560
1
559
559
First loop done...
560
1
559
559
First loop done...
560
1
559
559
First loop done...
560
1
559
559
1
Methane
First loop done...
565
1
564
564
First loop done...
565
1
564
564
First loop done...
565
1
564
564
First loop done...
565
1
564
564
First loop done...
565
1
564
564
First loop done...
565
1
564
564
First loop done...
565
1
564
564
First loop done...
565
1
564
564
First loop done...
565
1
564
564
1
Methane
First loop done...
570
1
569
569
First loop done...
570
1
569
569
First loop done...
570
1
569
569
First loop done...
570
1
569
569
First loop done...
570
1
569
569
First loop done...
570
1
569
569
First loop done...
570
1
569
569
First loop done...
570
1
569
569
First loop done...
570
1
569
569
1
Methane
First loop done...
575
1
574
574
First loop done...
575
1
574
574
First loop done...
575
1
574
574
First loop done...
575
1
574
574
First loop done...
575
1
574
574
First loop done...
575
1
574
574
First loop done...
575
1
574
574
First loop done...
575
1
574
574
First loop done...
575
1
574
574
1
Methane
First loop done...
580
1
579
579
First loop done...
580
1
579
579
First loop done...
580
1
579
579
First loop done...
580
1
579
579
First loop done...
580
1
579
579
First loop done...
580
1
579
579
First loop done...
580
1
579
579
First loop done...
580
1
579
579
First loop done...
580
1
579
579
1
Methane
First loop done...
585
1
584
584
First loop done...
585
1
584
584
First loop done...
585
1
584
584
First loop done...
585
1
584
584
First loop done...
585
1
584
584
First loop done...
585
1
584
584
First loop done...
585
1
584
584
First loop done...
585
1
584
584
First loop done...
585
1
584
584
1
Methane
First loop done...
590
1
589
589
First loop done...
590
1
589
589
First loop done...
590
1
589
589
First loop done...
590
1
589
589
First loop done...
590
1
589
589
First loop done...
590
1
589
589
First loop done...
590
1
589
589
First loop done...
590
1
589
589
First loop done...
590
1
589
589
1
Methane
First loop done...
595
1
594
594
First loop done...
595
1
594
594
First loop done...
595
1
594
594
First loop done...
595
1
594
594
First loop done...
595
1
594
594
First loop done...
595
1
594
594
First loop done...
595
1
594
594
First loop done...
595
1
594
594
First loop done...
595
1
594
594
1
Methane
First loop done...
600
1
599
599
First loop done...
600
1
599
599
First loop done...
600
1
599
599
First loop done...
600
1
599
599
First loop done...
600
1
599
599
First loop done...
600
1
599
599
First loop done...
600
1
599
599
First loop done...
600
1
599
599
First loop done...
600
1
599
599
1
Methane
First loop done...
605
1
604
604
First loop done...
605
1
604
604
First loop done...
605
1
604
604
First loop done...
605
1
604
604
First loop done...
605
1
604
604
First loop done...
605
1
604
604
First loop done...
605
1
604
604
First loop done...
605
1
604
604
First loop done...
605
1
604
604
1
Methane
First loop done...
610
1
609
609
First loop done...
610
1
609
609
First loop done...
610
1
609
609
First loop done...
610
1
609
609
First loop done...
610
1
609
609
First loop done...
610
1
609
609
First loop done...
610
1
609
609
First loop done...
610
1
609
609
First loop done...
610
1
609
609
1
Methane
First loop done...
615
1
614
614
First loop done...
615
1
614
614
First loop done...
615
1
614
614
First loop done...
615
1
614
614
First loop done...
615
1
614
614
First loop done...
615
1
614
614
First loop done...
615
1
614
614
First loop done...
615
1
614
614
First loop done...
615
1
614
614
1
Methane
First loop done...
620
1
619
619
First loop done...
620
1
619
619
First loop done...
620
1
619
619
First loop done...
620
1
619
619
First loop done...
620
1
619
619
First loop done...
620
1
619
619
First loop done...
620
1
619
619
First loop done...
620
1
619
619
First loop done...
620
1
619
619
1
Methane
First loop done...
625
1
624
624
First loop done...
625
1
624
624
First loop done...
625
1
624
624
First loop done...
625
1
624
624
First loop done...
625
1
624
624
First loop done...
625
1
624
624
First loop done...
625
1
624
624
First loop done...
625
1
624
624
First loop done...
625
1
624
624
1
Methane
First loop done...
630
1
629
629
First loop done...
630
1
629
629
First loop done...
630
1
629
629
First loop done...
630
1
629
629
First loop done...
630
1
629
629
First loop done...
630
1
629
629
First loop done...
630
1
629
629
First loop done...
630
1
629
629
First loop done...
630
1
629
629
1
Methane
First loop done...
635
1
634
634
First loop done...
635
1
634
634
First loop done...
635
1
634
634
First loop done...
635
1
634
634
First loop done...
635
1
634
634
First loop done...
635
1
634
634
First loop done...
635
1
634
634
First loop done...
635
1
634
634
First loop done...
635
1
634
634
1
Methane
First loop done...
640
1
639
639
First loop done...
640
1
639
639
First loop done...
640
1
639
639
First loop done...
640
1
639
639
First loop done...
640
1
639
639
First loop done...
640
1
639
639
First loop done...
640
1
639
639
First loop done...
640
1
639
639
First loop done...
640
1
639
639
1
Methane
First loop done...
645
1
644
644
First loop done...
645
1
644
644
First loop done...
645
1
644
644
First loop done...
645
1
644
644
First loop done...
645
1
644
644
First loop done...
645
1
644
644
First loop done...
645
1
644
644
First loop done...
645
1
644
644
First loop done...
645
1
644
644
1
Methane
First loop done...
650
1
649
649
First loop done...
650
1
649
649
First loop done...
650
1
649
649
First loop done...
650
1
649
649
First loop done...
650
1
649
649
First loop done...
650
1
649
649
First loop done...
650
1
649
649
First loop done...
650
1
649
649
First loop done...
650
1
649
649
1
Methane
First loop done...
655
1
654
654
First loop done...
655
1
654
654
First loop done...
655
1
654
654
First loop done...
655
1
654
654
First loop done...
655
1
654
654
First loop done...
655
1
654
654
First loop done...
655
1
654
654
First loop done...
655
1
654
654
First loop done...
655
1
654
654
1
Methane
First loop done...
660
1
659
659
First loop done...
660
1
659
659
First loop done...
660
1
659
659
First loop done...
660
1
659
659
First loop done...
660
1
659
659
First loop done...
660
1
659
659
First loop done...
660
1
659
659
First loop done...
660
1
659
659
First loop done...
660
1
659
659
1
Methane
First loop done...
665
1
664
664
First loop done...
665
1
664
664
First loop done...
665
1
664
664
First loop done...
665
1
664
664
First loop done...
665
1
664
664
First loop done...
665
1
664
664
First loop done...
665
1
664
664
First loop done...
665
1
664
664
First loop done...
665
1
664
664
1
Methane
First loop done...
670
1
669
669
First loop done...
670
1
669
669
First loop done...
670
1
669
669
First loop done...
670
1
669
669
First loop done...
670
1
669
669
First loop done...
670
1
669
669
First loop done...
670
1
669
669
First loop done...
670
1
669
669
First loop done...
670
1
669
669
1
Methane
First loop done...
675
1
674
674
First loop done...
675
1
674
674
First loop done...
675
1
674
674
First loop done...
675
1
674
674
First loop done...
675
1
674
674
First loop done...
675
1
674
674
First loop done...
675
1
674
674
First loop done...
675
1
674
674
First loop done...
675
1
674
674
1
Methane
First loop done...
680
1
679
679
First loop done...
680
1
679
679
First loop done...
680
1
679
679
First loop done...
680
1
679
679
First loop done...
680
1
679
679
First loop done...
680
1
679
679
First loop done...
680
1
679
679
First loop done...
680
1
679
679
First loop done...
680
1
679
679
1
Methane
First loop done...
685
1
684
684
First loop done...
685
1
684
684
First loop done...
685
1
684
684
First loop done...
685
1
684
684
First loop done...
685
1
684
684
First loop done...
685
1
684
684
First loop done...
685
1
684
684
First loop done...
685
1
684
684
First loop done...
685
1
684
684
1
Methane
First loop done...
690
1
689
689
First loop done...
690
1
689
689
First loop done...
690
1
689
689
First loop done...
690
1
689
689
First loop done...
690
1
689
689
First loop done...
690
1
689
689
First loop done...
690
1
689
689
First loop done...
690
1
689
689
First loop done...
690
1
689
689
1
Methane
First loop done...
695
1
694
694
First loop done...
695
1
694
694
First loop done...
695
1
694
694
First loop done...
695
1
694
694
First loop done...
695
1
694
694
First loop done...
695
1
694
694
First loop done...
695
1
694
694
First loop done...
695
1
694
694
First loop done...
695
1
694
694
1
Methane
First loop done...
700
1
699
699
First loop done...
700
1
699
699
First loop done...
700
1
699
699
First loop done...
700
1
699
699
First loop done...
700
1
699
699
First loop done...
700
1
699
699
First loop done...
700
1
699
699
First loop done...
700
1
699
699
First loop done...
700
1
699
699
1
Methane
First loop done...
705
1
704
704
First loop done...
705
1
704
704
First loop done...
705
1
704
704
First loop done...
705
1
704
704
First loop done...
705
1
704
704
First loop done...
705
1
704
704
First loop done...
705
1
704
704
First loop done...
705
1
704
704
First loop done...
705
1
704
704
1
Methane
First loop done...
710
1
709
709
First loop done...
710
1
709
709
First loop done...
710
1
709
709
First loop done...
710
1
709
709
First loop done...
710
1
709
709
First loop done...
710
1
709
709
First loop done...
710
1
709
709
First loop done...
710
1
709
709
First loop done...
710
1
709
709
1
Methane
First loop done...
715
1
714
714
First loop done...
715
1
714
714
First loop done...
715
1
714
714
First loop done...
715
1
714
714
First loop done...
715
1
714
714
First loop done...
715
1
714
714
First loop done...
715
1
714
714
First loop done...
715
1
714
714
First loop done...
715
1
714
714
1
Methane
First loop done...
720
1
719
719
First loop done...
720
1
719
719
First loop done...
720
1
719
719
First loop done...
720
1
719
719
First loop done...
720
1
719
719
First loop done...
720
1
719
719
First loop done...
720
1
719
719
First loop done...
720
1
719
719
First loop done...
720
1
719
719
1
Methane
First loop done...
725
1
724
724
First loop done...
725
1
724
724
First loop done...
725
1
724
724
First loop done...
725
1
724
724
First loop done...
725
1
724
724
First loop done...
725
1
724
724
First loop done...
725
1
724
724
First loop done...
725
1
724
724
First loop done...
725
1
724
724
1
Methane
First loop done...
730
1
729
729
First loop done...
730
1
729
729
First loop done...
730
1
729
729
First loop done...
730
1
729
729
First loop done...
730
1
729
729
First loop done...
730
1
729
729
First loop done...
730
1
729
729
First loop done...
730
1
729
729
First loop done...
730
1
729
729
1
Methane
First loop done...
735
1
734
734
First loop done...
735
1
734
734
First loop done...
735
1
734
734
First loop done...
735
1
734
734
First loop done...
735
1
734
734
First loop done...
735
1
734
734
First loop done...
735
1
734
734
First loop done...
735
1
734
734
First loop done...
735
1
734
734
1
Methane
First loop done...
740
1
739
739
First loop done...
740
1
739
739
First loop done...
740
1
739
739
First loop done...
740
1
739
739
First loop done...
740
1
739
739
First loop done...
740
1
739
739
First loop done...
740
1
739
739
First loop done...
740
1
739
739
First loop done...
740
1
739
739
1
Methane
First loop done...
745
1
744
744
First loop done...
745
1
744
744
First loop done...
745
1
744
744
First loop done...
745
1
744
744
First loop done...
745
1
744
744
First loop done...
745
1
744
744
First loop done...
745
1
744
744
First loop done...
745
1
744
744
First loop done...
745
1
744
744
1
Methane
First loop done...
750
1
749
749
First loop done...
750
1
749
749
First loop done...
750
1
749
749
First loop done...
750
1
749
749
First loop done...
750
1
749
749
First loop done...
750
1
749
749
First loop done...
750
1
749
749
First loop done...
750
1
749
749
First loop done...
750
1
749
749
1
Methane
First loop done...
755
1
754
754
First loop done...
755
1
754
754
First loop done...
755
1
754
754
First loop done...
755
1
754
754
First loop done...
755
1
754
754
First loop done...
755
1
754
754
First loop done...
755
1
754
754
First loop done...
755
1
754
754
First loop done...
755
1
754
754
1
Methane
First loop done...
760
1
759
759
First loop done...
760
1
759
759
First loop done...
760
1
759
759
First loop done...
760
1
759
759
First loop done...
760
1
759
759
First loop done...
760
1
759
759
First loop done...
760
1
759
759
First loop done...
760
1
759
759
First loop done...
760
1
759
759
1
Methane
First loop done...
765
1
764
764
First loop done...
765
1
764
764
First loop done...
765
1
764
764
First loop done...
765
1
764
764
First loop done...
765
1
764
764
First loop done...
765
1
764
764
First loop done...
765
1
764
764
First loop done...
765
1
764
764
First loop done...
765
1
764
764
1
Methane
First loop done...
770
1
769
769
First loop done...
770
1
769
769
First loop done...
770
1
769
769
First loop done...
770
1
769
769
First loop done...
770
1
769
769
First loop done...
770
1
769
769
First loop done...
770
1
769
769
First loop done...
770
1
769
769
First loop done...
770
1
769
769
1
Methane
First loop done...
775
1
774
774
First loop done...
775
1
774
774
First loop done...
775
1
774
774
First loop done...
775
1
774
774
First loop done...
775
1
774
774
First loop done...
775
1
774
774
First loop done...
775
1
774
774
First loop done...
775
1
774
774
First loop done...
775
1
774
774
1
Methane
First loop done...
780
1
779
779
First loop done...
780
1
779
779
First loop done...
780
1
779
779
First loop done...
780
1
779
779
First loop done...
780
1
779
779
First loop done...
780
1
779
779
First loop done...
780
1
779
779
First loop done...
780
1
779
779
First loop done...
780
1
779
779
1
Methane
First loop done...
785
1
784
784
First loop done...
785
1
784
784
First loop done...
785
1
784
784
First loop done...
785
1
784
784
First loop done...
785
1
784
784
First loop done...
785
1
784
784
First loop done...
785
1
784
784
First loop done...
785
1
784
784
First loop done...
785
1
784
784
1
Methane
First loop done...
790
1
789
789
First loop done...
790
1
789
789
First loop done...
790
1
789
789
First loop done...
790
1
789
789
First loop done...
790
1
789
789
First loop done...
790
1
789
789
First loop done...
790
1
789
789
First loop done...
790
1
789
789
First loop done...
790
1
789
789
1
Methane
First loop done...
795
1
794
794
First loop done...
795
1
794
794
First loop done...
795
1
794
794
First loop done...
795
1
794
794
First loop done...
795
1
794
794
First loop done...
795
1
794
794
First loop done...
795
1
794
794
First loop done...
795
1
794
794
First loop done...
795
1
794
794
1
Methane
First loop done...
800
1
799
799
First loop done...
800
1
799
799
First loop done...
800
1
799
799
First loop done...
800
1
799
799
First loop done...
800
1
799
799
First loop done...
800
1
799
799
First loop done...
800
1
799
799
First loop done...
800
1
799
799
First loop done...
800
1
799
799
1
Methane
First loop done...
805
1
804
804
First loop done...
805
1
804
804
First loop done...
805
1
804
804
First loop done...
805
1
804
804
First loop done...
805
1
804
804
First loop done...
805
1
804
804
First loop done...
805
1
804
804
First loop done...
805
1
804
804
First loop done...
805
1
804
804
1
Methane
First loop done...
810
1
809
809
First loop done...
810
1
809
809
First loop done...
810
1
809
809
First loop done...
810
1
809
809
First loop done...
810
1
809
809
First loop done...
810
1
809
809
First loop done...
810
1
809
809
First loop done...
810
1
809
809
First loop done...
810
1
809
809
1
Methane
First loop done...
815
1
814
814
First loop done...
815
1
814
814
First loop done...
815
1
814
814
First loop done...
815
1
814
814
First loop done...
815
1
814
814
First loop done...
815
1
814
814
First loop done...
815
1
814
814
First loop done...
815
1
814
814
First loop done...
815
1
814
814
1
Methane
First loop done...
820
1
819
819
First loop done...
820
1
819
819
First loop done...
820
1
819
819
First loop done...
820
1
819
819
First loop done...
820
1
819
819
First loop done...
820
1
819
819
First loop done...
820
1
819
819
First loop done...
820
1
819
819
First loop done...
820
1
819
819
1
Methane
First loop done...
825
1
824
824
First loop done...
825
1
824
824
First loop done...
825
1
824
824
First loop done...
825
1
824
824
First loop done...
825
1
824
824
First loop done...
825
1
824
824
First loop done...
825
1
824
824
First loop done...
825
1
824
824
First loop done...
825
1
824
824
1
Methane
First loop done...
830
1
829
829
First loop done...
830
1
829
829
First loop done...
830
1
829
829
First loop done...
830
1
829
829
First loop done...
830
1
829
829
First loop done...
830
1
829
829
First loop done...
830
1
829
829
First loop done...
830
1
829
829
First loop done...
830
1
829
829
1
Methane
First loop done...
835
1
834
834
First loop done...
835
1
834
834
First loop done...
835
1
834
834
First loop done...
835
1
834
834
First loop done...
835
1
834
834
First loop done...
835
1
834
834
First loop done...
835
1
834
834
First loop done...
835
1
834
834
First loop done...
835
1
834
834
1
Methane
First loop done...
840
1
839
839
First loop done...
840
1
839
839
First loop done...
840
1
839
839
First loop done...
840
1
839
839
First loop done...
840
1
839
839
First loop done...
840
1
839
839
First loop done...
840
1
839
839
First loop done...
840
1
839
839
First loop done...
840
1
839
839
1
Methane
First loop done...
845
1
844
844
First loop done...
845
1
844
844
First loop done...
845
1
844
844
First loop done...
845
1
844
844
First loop done...
845
1
844
844
First loop done...
845
1
844
844
First loop done...
845
1
844
844
First loop done...
845
1
844
844
First loop done...
845
1
844
844
1
Methane
First loop done...
850
1
849
849
First loop done...
850
1
849
849
First loop done...
850
1
849
849
First loop done...
850
1
849
849
First loop done...
850
1
849
849
First loop done...
850
1
849
849
First loop done...
850
1
849
849
First loop done...
850
1
849
849
First loop done...
850
1
849
849
1
Methane
First loop done...
855
1
854
854
First loop done...
855
1
854
854
First loop done...
855
1
854
854
First loop done...
855
1
854
854
First loop done...
855
1
854
854
First loop done...
855
1
854
854
First loop done...
855
1
854
854
First loop done...
855
1
854
854
First loop done...
855
1
854
854
1
Methane
First loop done...
860
1
859
859
First loop done...
860
1
859
859
First loop done...
860
1
859
859
First loop done...
860
1
859
859
First loop done...
860
1
859
859
First loop done...
860
1
859
859
First loop done...
860
1
859
859
First loop done...
860
1
859
859
First loop done...
860
1
859
859
1
Methane
First loop done...
865
1
864
864
First loop done...
865
1
864
864
First loop done...
865
1
864
864
First loop done...
865
1
864
864
First loop done...
865
1
864
864
First loop done...
865
1
864
864
First loop done...
865
1
864
864
First loop done...
865
1
864
864
First loop done...
865
1
864
864
1
Methane
First loop done...
870
1
869
869
First loop done...
870
1
869
869
First loop done...
870
1
869
869
First loop done...
870
1
869
869
First loop done...
870
1
869
869
First loop done...
870
1
869
869
First loop done...
870
1
869
869
First loop done...
870
1
869
869
First loop done...
870
1
869
869
1
Methane
First loop done...
875
1
874
874
First loop done...
875
1
874
874
First loop done...
875
1
874
874
First loop done...
875
1
874
874
First loop done...
875
1
874
874
First loop done...
875
1
874
874
First loop done...
875
1
874
874
First loop done...
875
1
874
874
First loop done...
875
1
874
874
1
Methane
First loop done...
880
1
879
879
First loop done...
880
1
879
879
First loop done...
880
1
879
879
First loop done...
880
1
879
879
First loop done...
880
1
879
879
First loop done...
880
1
879
879
First loop done...
880
1
879
879
First loop done...
880
1
879
879
First loop done...
880
1
879
879
1
Methane
First loop done...
885
1
884
884
First loop done...
885
1
884
884
First loop done...
885
1
884
884
First loop done...
885
1
884
884
First loop done...
885
1
884
884
First loop done...
885
1
884
884
First loop done...
885
1
884
884
First loop done...
885
1
884
884
First loop done...
885
1
884
884
1
Methane
First loop done...
890
1
889
889
First loop done...
890
1
889
889
First loop done...
890
1
889
889
First loop done...
890
1
889
889
First loop done...
890
1
889
889
First loop done...
890
1
889
889
First loop done...
890
1
889
889
First loop done...
890
1
889
889
First loop done...
890
1
889
889
1
Methane
First loop done...
895
1
894
894
First loop done...
895
1
894
894
First loop done...
895
1
894
894
First loop done...
895
1
894
894
First loop done...
895
1
894
894
First loop done...
895
1
894
894
First loop done...
895
1
894
894
First loop done...
895
1
894
894
First loop done...
895
1
894
894
1
Methane
First loop done...
900
1
899
899
First loop done...
900
1
899
899
First loop done...
900
1
899
899
First loop done...
900
1
899
899
First loop done...
900
1
899
899
First loop done...
900
1
899
899
First loop done...
900
1
899
899
First loop done...
900
1
899
899
First loop done...
900
1
899
899
1
Methane
First loop done...
905
1
904
904
First loop done...
905
1
904
904
First loop done...
905
1
904
904
First loop done...
905
1
904
904
First loop done...
905
1
904
904
First loop done...
905
1
904
904
First loop done...
905
1
904
904
First loop done...
905
1
904
904
First loop done...
905
1
904
904
1
Methane
First loop done...
910
1
909
909
First loop done...
910
1
909
909
First loop done...
910
1
909
909
First loop done...
910
1
909
909
First loop done...
910
1
909
909
First loop done...
910
1
909
909
First loop done...
910
1
909
909
First loop done...
910
1
909
909
First loop done...
910
1
909
909
1
Methane
First loop done...
915
1
914
914
First loop done...
915
1
914
914
First loop done...
915
1
914
914
First loop done...
915
1
914
914
First loop done...
915
1
914
914
First loop done...
915
1
914
914
First loop done...
915
1
914
914
First loop done...
915
1
914
914
First loop done...
915
1
914
914
1
Methane
First loop done...
920
1
919
919
First loop done...
920
1
919
919
First loop done...
920
1
919
919
First loop done...
920
1
919
919
First loop done...
920
1
919
919
First loop done...
920
1
919
919
First loop done...
920
1
919
919
First loop done...
920
1
919
919
First loop done...
920
1
919
919
1
Methane
First loop done...
925
1
924
924
First loop done...
925
1
924
924
First loop done...
925
1
924
924
First loop done...
925
1
924
924
First loop done...
925
1
924
924
First loop done...
925
1
924
924
First loop done...
925
1
924
924
First loop done...
925
1
924
924
First loop done...
925
1
924
924
1
Methane
First loop done...
930
1
929
929
First loop done...
930
1
929
929
First loop done...
930
1
929
929
First loop done...
930
1
929
929
First loop done...
930
1
929
929
First loop done...
930
1
929
929
First loop done...
930
1
929
929
First loop done...
930
1
929
929
First loop done...
930
1
929
929
1
Methane
First loop done...
935
1
934
934
First loop done...
935
1
934
934
First loop done...
935
1
934
934
First loop done...
935
1
934
934
First loop done...
935
1
934
934
First loop done...
935
1
934
934
First loop done...
935
1
934
934
First loop done...
935
1
934
934
First loop done...
935
1
934
934
1
Methane
First loop done...
940
1
939
939
First loop done...
940
1
939
939
First loop done...
940
1
939
939
First loop done...
940
1
939
939
First loop done...
940
1
939
939
First loop done...
940
1
939
939
First loop done...
940
1
939
939
First loop done...
940
1
939
939
First loop done...
940
1
939
939
1
Methane
First loop done...
945
1
944
944
First loop done...
945
1
944
944
First loop done...
945
1
944
944
First loop done...
945
1
944
944
First loop done...
945
1
944
944
First loop done...
945
1
944
944
First loop done...
945
1
944
944
First loop done...
945
1
944
944
First loop done...
945
1
944
944
1
Methane
First loop done...
950
1
949
949
First loop done...
950
1
949
949
First loop done...
950
1
949
949
First loop done...
950
1
949
949
First loop done...
950
1
949
949
First loop done...
950
1
949
949
First loop done...
950
1
949
949
First loop done...
950
1
949
949
First loop done...
950
1
949
949
1
Methane
First loop done...
955
1
954
954
First loop done...
955
1
954
954
First loop done...
955
1
954
954
First loop done...
955
1
954
954
First loop done...
955
1
954
954
First loop done...
955
1
954
954
First loop done...
955
1
954
954
First loop done...
955
1
954
954
First loop done...
955
1
954
954
1
Methane
First loop done...
960
1
959
959
First loop done...
960
1
959
959
First loop done...
960
1
959
959
First loop done...
960
1
959
959
First loop done...
960
1
959
959
First loop done...
960
1
959
959
First loop done...
960
1
959
959
First loop done...
960
1
959
959
First loop done...
960
1
959
959
1
Methane
First loop done...
965
1
964
964
First loop done...
965
1
964
964
First loop done...
965
1
964
964
First loop done...
965
1
964
964
First loop done...
965
1
964
964
First loop done...
965
1
964
964
First loop done...
965
1
964
964
First loop done...
965
1
964
964
First loop done...
965
1
964
964
1
Methane
First loop done...
970
1
969
969
First loop done...
970
1
969
969
First loop done...
970
1
969
969
First loop done...
970
1
969
969
First loop done...
970
1
969
969
First loop done...
970
1
969
969
First loop done...
970
1
969
969
First loop done...
970
1
969
969
First loop done...
970
1
969
969
1
Methane
First loop done...
975
1
974
974
First loop done...
975
1
974
974
First loop done...
975
1
974
974
First loop done...
975
1
974
974
First loop done...
975
1
974
974
First loop done...
975
1
974
974
First loop done...
975
1
974
974
First loop done...
975
1
974
974
First loop done...
975
1
974
974
1
Methane
First loop done...
980
1
979
979
First loop done...
980
1
979
979
First loop done...
980
1
979
979
First loop done...
980
1
979
979
First loop done...
980
1
979
979
First loop done...
980
1
979
979
First loop done...
980
1
979
979
First loop done...
980
1
979
979
First loop done...
980
1
979
979
1
Methane
First loop done...
985
1
984
984
First loop done...
985
1
984
984
First loop done...
985
1
984
984
First loop done...
985
1
984
984
First loop done...
985
1
984
984
First loop done...
985
1
984
984
First loop done...
985
1
984
984
First loop done...
985
1
984
984
First loop done...
985
1
984
984
1
Methane
First loop done...
990
1
989
989
First loop done...
990
1
989
989
First loop done...
990
1
989
989
First loop done...
990
1
989
989
First loop done...
990
1
989
989
First loop done...
990
1
989
989
First loop done...
990
1
989
989
First loop done...
990
1
989
989
First loop done...
990
1
989
989
1
Methane
First loop done...
995
1
994
994
First loop done...
995
1
994
994
First loop done...
995
1
994
994
First loop done...
995
1
994
994
First loop done...
995
1
994
994
First loop done...
995
1
994
994
First loop done...
995
1
994
994
First loop done...
995
1
994
994
First loop done...
995
1
994
994
1
Methane
First loop done...
1000
1
999
999
First loop done...
1000
1
999
999
First loop done...
1000
1
999
999
First loop done...
1000
1
999
999
First loop done...
1000
1
999
999
First loop done...
1000
1
999
999
First loop done...
1000
1
999
999
First loop done...
1000
1
999
999
First loop done...
1000
1
999
999
1
Methane
First loop done...
1005
1
1004
1004
First loop done...
1005
1
1004
1004
First loop done...
1005
1
1004
1004
First loop done...
1005
1
1004
1004
First loop done...
1005
1
1004
1004
First loop done...
1005
1
1004
1004
First loop done...
1005
1
1004
1004
First loop done...
1005
1
1004
1004
First loop done...
1005
1
1004
1004
1
Methane
First loop done...
1010
1
1009
1009
First loop done...
1010
1
1009
1009
First loop done...
1010
1
1009
1009
First loop done...
1010
1
1009
1009
First loop done...
1010
1
1009
1009
First loop done...
1010
1
1009
1009
First loop done...
1010
1
1009
1009
First loop done...
1010
1
1009
1009
First loop done...
1010
1
1009
1009
1
Methane
First loop done...
1015
1
1014
1014
First loop done...
1015
1
1014
1014
First loop done...
1015
1
1014
1014
First loop done...
1015
1
1014
1014
First loop done...
1015
1
1014
1014
First loop done...
1015
1
1014
1014
First loop done...
1015
1
1014
1014
First loop done...
1015
1
1014
1014
First loop done...
1015
1
1014
1014
1
Methane
First loop done...
1020
1
1019
1019
First loop done...
1020
1
1019
1019
First loop done...
1020
1
1019
1019
First loop done...
1020
1
1019
1019
First loop done...
1020
1
1019
1019
First loop done...
1020
1
1019
1019
First loop done...
1020
1
1019
1019
First loop done...
1020
1
1019
1019
First loop done...
1020
1
1019
1019
1
Methane
First loop done...
1025
1
1024
1024
First loop done...
1025
1
1024
1024
First loop done...
1025
1
1024
1024
First loop done...
1025
1
1024
1024
First loop done...
1025
1
1024
1024
First loop done...
1025
1
1024
1024
First loop done...
1025
1
1024
1024
First loop done...
1025
1
1024
1024
First loop done...
1025
1
1024
1024
1
Methane
First loop done...
1030
1
1029
1029
First loop done...
1030
1
1029
1029
First loop done...
1030
1
1029
1029
First loop done...
1030
1
1029
1029
First loop done...
1030
1
1029
1029
First loop done...
1030
1
1029
1029
First loop done...
1030
1
1029
1029
First loop done...
1030
1
1029
1029
First loop done...
1030
1
1029
1029
1
Methane
First loop done...
1035
1
1034
1034
First loop done...
1035
1
1034
1034
First loop done...
1035
1
1034
1034
First loop done...
1035
1
1034
1034
First loop done...
1035
1
1034
1034
First loop done...
1035
1
1034
1034
First loop done...
1035
1
1034
1034
First loop done...
1035
1
1034
1034
First loop done...
1035
1
1034
1034
1
Methane
First loop done...
1040
1
1039
1039
First loop done...
1040
1
1039
1039
First loop done...
1040
1
1039
1039
First loop done...
1040
1
1039
1039
First loop done...
1040
1
1039
1039
First loop done...
1040
1
1039
1039
First loop done...
1040
1
1039
1039
First loop done...
1040
1
1039
1039
First loop done...
1040
1
1039
1039
1
Methane
First loop done...
1045
1
1044
1044
First loop done...
1045
1
1044
1044
First loop done...
1045
1
1044
1044
First loop done...
1045
1
1044
1044
First loop done...
1045
1
1044
1044
First loop done...
1045
1
1044
1044
First loop done...
1045
1
1044
1044
First loop done...
1045
1
1044
1044
First loop done...
1045
1
1044
1044
1
Methane
First loop done...
1050
1
1049
1049
First loop done...
1050
1
1049
1049
First loop done...
1050
1
1049
1049
First loop done...
1050
1
1049
1049
First loop done...
1050
1
1049
1049
First loop done...
1050
1
1049
1049
First loop done...
1050
1
1049
1049
First loop done...
1050
1
1049
1049
First loop done...
1050
1
1049
1049
1
Methane
First loop done...
1055
1
1054
1054
First loop done...
1055
1
1054
1054
First loop done...
1055
1
1054
1054
First loop done...
1055
1
1054
1054
First loop done...
1055
1
1054
1054
First loop done...
1055
1
1054
1054
First loop done...
1055
1
1054
1054
First loop done...
1055
1
1054
1054
First loop done...
1055
1
1054
1054
1
Methane
First loop done...
1060
1
1059
1059
First loop done...
1060
1
1059
1059
First loop done...
1060
1
1059
1059
First loop done...
1060
1
1059
1059
First loop done...
1060
1
1059
1059
First loop done...
1060
1
1059
1059
First loop done...
1060
1
1059
1059
First loop done...
1060
1
1059
1059
First loop done...
1060
1
1059
1059
1
Methane
First loop done...
1065
1
1064
1064
First loop done...
1065
1
1064
1064
First loop done...
1065
1
1064
1064
First loop done...
1065
1
1064
1064
First loop done...
1065
1
1064
1064
First loop done...
1065
1
1064
1064
First loop done...
1065
1
1064
1064
First loop done...
1065
1
1064
1064
First loop done...
1065
1
1064
1064
1
Methane
First loop done...
1070
1
1069
1069
First loop done...
1070
1
1069
1069
First loop done...
1070
1
1069
1069
First loop done...
1070
1
1069
1069
First loop done...
1070
1
1069
1069
First loop done...
1070
1
1069
1069
First loop done...
1070
1
1069
1069
First loop done...
1070
1
1069
1069
First loop done...
1070
1
1069
1069
1
Methane
First loop done...
1075
1
1074
1074
First loop done...
1075
1
1074
1074
First loop done...
1075
1
1074
1074
First loop done...
1075
1
1074
1074
First loop done...
1075
1
1074
1074
First loop done...
1075
1
1074
1074
First loop done...
1075
1
1074
1074
First loop done...
1075
1
1074
1074
First loop done...
1075
1
1074
1074
1
Methane
First loop done...
1080
1
1079
1079
First loop done...
1080
1
1079
1079
First loop done...
1080
1
1079
1079
First loop done...
1080
1
1079
1079
First loop done...
1080
1
1079
1079
First loop done...
1080
1
1079
1079
First loop done...
1080
1
1079
1079
First loop done...
1080
1
1079
1079
First loop done...
1080
1
1079
1079
1
Methane
First loop done...
1085
1
1084
1084
First loop done...
1085
1
1084
1084
First loop done...
1085
1
1084
1084
First loop done...
1085
1
1084
1084
First loop done...
1085
1
1084
1084
First loop done...
1085
1
1084
1084
First loop done...
1085
1
1084
1084
First loop done...
1085
1
1084
1084
First loop done...
1085
1
1084
1084
1
Methane
First loop done...
1090
1
1089
1089
First loop done...
1090
1
1089
1089
First loop done...
1090
1
1089
1089
First loop done...
1090
1
1089
1089
First loop done...
1090
1
1089
1089
First loop done...
1090
1
1089
1089
First loop done...
1090
1
1089
1089
First loop done...
1090
1
1089
1089
First loop done...
1090
1
1089
1089
1
Methane
First loop done...
1095
1
1094
1094
First loop done...
1095
1
1094
1094
First loop done...
1095
1
1094
1094
First loop done...
1095
1
1094
1094
First loop done...
1095
1
1094
1094
First loop done...
1095
1
1094
1094
First loop done...
1095
1
1094
1094
First loop done...
1095
1
1094
1094
First loop done...
1095
1
1094
1094
1
Methane
First loop done...
1100
1
1099
1099
First loop done...
1100
1
1099
1099
First loop done...
1100
1
1099
1099
First loop done...
1100
1
1099
1099
First loop done...
1100
1
1099
1099
First loop done...
1100
1
1099
1099
First loop done...
1100
1
1099
1099
First loop done...
1100
1
1099
1099
First loop done...
1100
1
1099
1099
1
Methane
First loop done...
1105
1
1104
1104
First loop done...
1105
1
1104
1104
First loop done...
1105
1
1104
1104
First loop done...
1105
1
1104
1104
First loop done...
1105
1
1104
1104
First loop done...
1105
1
1104
1104
First loop done...
1105
1
1104
1104
First loop done...
1105
1
1104
1104
First loop done...
1105
1
1104
1104
1
Methane
First loop done...
1110
1
1109
1109
First loop done...
1110
1
1109
1109
First loop done...
1110
1
1109
1109
First loop done...
1110
1
1109
1109
First loop done...
1110
1
1109
1109
First loop done...
1110
1
1109
1109
First loop done...
1110
1
1109
1109
First loop done...
1110
1
1109
1109
First loop done...
1110
1
1109
1109
1
Methane
First loop done...
1115
1
1114
1114
First loop done...
1115
1
1114
1114
First loop done...
1115
1
1114
1114
First loop done...
1115
1
1114
1114
First loop done...
1115
1
1114
1114
First loop done...
1115
1
1114
1114
First loop done...
1115
1
1114
1114
First loop done...
1115
1
1114
1114
First loop done...
1115
1
1114
1114
1
Methane
First loop done...
1120
1
1119
1119
First loop done...
1120
1
1119
1119
First loop done...
1120
1
1119
1119
First loop done...
1120
1
1119
1119
First loop done...
1120
1
1119
1119
First loop done...
1120
1
1119
1119
First loop done...
1120
1
1119
1119
First loop done...
1120
1
1119
1119
First loop done...
1120
1
1119
1119
1
Methane
First loop done...
1125
1
1124
1124
First loop done...
1125
1
1124
1124
First loop done...
1125
1
1124
1124
First loop done...
1125
1
1124
1124
First loop done...
1125
1
1124
1124
First loop done...
1125
1
1124
1124
First loop done...
1125
1
1124
1124
First loop done...
1125
1
1124
1124
First loop done...
1125
1
1124
1124
1
Methane
First loop done...
1130
1
1129
1129
First loop done...
1130
1
1129
1129
First loop done...
1130
1
1129
1129
First loop done...
1130
1
1129
1129
First loop done...
1130
1
1129
1129
First loop done...
1130
1
1129
1129
First loop done...
1130
1
1129
1129
First loop done...
1130
1
1129
1129
First loop done...
1130
1
1129
1129
1
Methane
First loop done...
1135
1
1134
1134
First loop done...
1135
1
1134
1134
First loop done...
1135
1
1134
1134
First loop done...
1135
1
1134
1134
First loop done...
1135
1
1134
1134
First loop done...
1135
1
1134
1134
First loop done...
1135
1
1134
1134
First loop done...
1135
1
1134
1134
First loop done...
1135
1
1134
1134
1
Methane
First loop done...
1140
1
1139
1139
First loop done...
1140
1
1139
1139
First loop done...
1140
1
1139
1139
First loop done...
1140
1
1139
1139
First loop done...
1140
1
1139
1139
First loop done...
1140
1
1139
1139
First loop done...
1140
1
1139
1139
First loop done...
1140
1
1139
1139
First loop done...
1140
1
1139
1139
1
Methane
First loop done...
1145
1
1144
1144
First loop done...
1145
1
1144
1144
First loop done...
1145
1
1144
1144
First loop done...
1145
1
1144
1144
First loop done...
1145
1
1144
1144
First loop done...
1145
1
1144
1144
First loop done...
1145
1
1144
1144
First loop done...
1145
1
1144
1144
First loop done...
1145
1
1144
1144
1
Methane
First loop done...
1150
1
1149
1149
First loop done...
1150
1
1149
1149
First loop done...
1150
1
1149
1149
First loop done...
1150
1
1149
1149
First loop done...
1150
1
1149
1149
First loop done...
1150
1
1149
1149
First loop done...
1150
1
1149
1149
First loop done...
1150
1
1149
1149
First loop done...
1150
1
1149
1149
1
Methane
First loop done...
1155
1
1154
1154
First loop done...
1155
1
1154
1154
First loop done...
1155
1
1154
1154
First loop done...
1155
1
1154
1154
First loop done...
1155
1
1154
1154
First loop done...
1155
1
1154
1154
First loop done...
1155
1
1154
1154
First loop done...
1155
1
1154
1154
First loop done...
1155
1
1154
1154
1
Methane
First loop done...
1160
1
1159
1159
First loop done...
1160
1
1159
1159
First loop done...
1160
1
1159
1159
First loop done...
1160
1
1159
1159
First loop done...
1160
1
1159
1159
First loop done...
1160
1
1159
1159
First loop done...
1160
1
1159
1159
First loop done...
1160
1
1159
1159
First loop done...
1160
1
1159
1159
1
Methane
First loop done...
1165
1
1164
1164
First loop done...
1165
1
1164
1164
First loop done...
1165
1
1164
1164
First loop done...
1165
1
1164
1164
First loop done...
1165
1
1164
1164
First loop done...
1165
1
1164
1164
First loop done...
1165
1
1164
1164
First loop done...
1165
1
1164
1164
First loop done...
1165
1
1164
1164
1
Methane
First loop done...
1170
1
1169
1169
First loop done...
1170
1
1169
1169
First loop done...
1170
1
1169
1169
First loop done...
1170
1
1169
1169
First loop done...
1170
1
1169
1169
First loop done...
1170
1
1169
1169
First loop done...
1170
1
1169
1169
First loop done...
1170
1
1169
1169
First loop done...
1170
1
1169
1169
1
Methane
First loop done...
1175
1
1174
1174
First loop done...
1175
1
1174
1174
First loop done...
1175
1
1174
1174
First loop done...
1175
1
1174
1174
First loop done...
1175
1
1174
1174
First loop done...
1175
1
1174
1174
First loop done...
1175
1
1174
1174
First loop done...
1175
1
1174
1174
First loop done...
1175
1
1174
1174
1
Methane
First loop done...
1180
1
1179
1179
First loop done...
1180
1
1179
1179
First loop done...
1180
1
1179
1179
First loop done...
1180
1
1179
1179
First loop done...
1180
1
1179
1179
First loop done...
1180
1
1179
1179
First loop done...
1180
1
1179
1179
First loop done...
1180
1
1179
1179
First loop done...
1180
1
1179
1179
1
Methane
First loop done...
1185
1
1184
1184
First loop done...
1185
1
1184
1184
First loop done...
1185
1
1184
1184
First loop done...
1185
1
1184
1184
First loop done...
1185
1
1184
1184
First loop done...
1185
1
1184
1184
First loop done...
1185
1
1184
1184
First loop done...
1185
1
1184
1184
First loop done...
1185
1
1184
1184
1
Methane
First loop done...
1190
1
1189
1189
First loop done...
1190
1
1189
1189
First loop done...
1190
1
1189
1189
First loop done...
1190
1
1189
1189
First loop done...
1190
1
1189
1189
First loop done...
1190
1
1189
1189
First loop done...
1190
1
1189
1189
First loop done...
1190
1
1189
1189
First loop done...
1190
1
1189
1189
1
Methane
First loop done...
1195
1
1194
1194
First loop done...
1195
1
1194
1194
First loop done...
1195
1
1194
1194
First loop done...
1195
1
1194
1194
First loop done...
1195
1
1194
1194
First loop done...
1195
1
1194
1194
First loop done...
1195
1
1194
1194
First loop done...
1195
1
1194
1194
First loop done...
1195
1
1194
1194
1
Methane
First loop done...
1200
1
1199
1199
First loop done...
1200
1
1199
1199
First loop done...
1200
1
1199
1199
First loop done...
1200
1
1199
1199
First loop done...
1200
1
1199
1199
First loop done...
1200
1
1199
1199
First loop done...
1200
1
1199
1199
First loop done...
1200
1
1199
1199
First loop done...
1200
1
1199
1199
1
Methane
First loop done...
1205
1
1204
1204
First loop done...
1205
1
1204
1204
First loop done...
1205
1
1204
1204
First loop done...
1205
1
1204
1204
First loop done...
1205
1
1204
1204
First loop done...
1205
1
1204
1204
First loop done...
1205
1
1204
1204
First loop done...
1205
1
1204
1204
First loop done...
1205
1
1204
1204
1
Methane
First loop done...
1210
1
1209
1209
First loop done...
1210
1
1209
1209
First loop done...
1210
1
1209
1209
First loop done...
1210
1
1209
1209
First loop done...
1210
1
1209
1209
First loop done...
1210
1
1209
1209
First loop done...
1210
1
1209
1209
First loop done...
1210
1
1209
1209
First loop done...
1210
1
1209
1209
1
Methane
First loop done...
1215
1
1214
1214
First loop done...
1215
1
1214
1214
First loop done...
1215
1
1214
1214
First loop done...
1215
1
1214
1214
First loop done...
1215
1
1214
1214
First loop done...
1215
1
1214
1214
First loop done...
1215
1
1214
1214
First loop done...
1215
1
1214
1214
First loop done...
1215
1
1214
1214
1
Methane
First loop done...
1220
1
1219
1219
First loop done...
1220
1
1219
1219
First loop done...
1220
1
1219
1219
First loop done...
1220
1
1219
1219
First loop done...
1220
1
1219
1219
First loop done...
1220
1
1219
1219
First loop done...
1220
1
1219
1219
First loop done...
1220
1
1219
1219
First loop done...
1220
1
1219
1219
1
Methane
First loop done...
1225
1
1224
1224
First loop done...
1225
1
1224
1224
First loop done...
1225
1
1224
1224
First loop done...
1225
1
1224
1224
First loop done...
1225
1
1224
1224
First loop done...
1225
1
1224
1224
First loop done...
1225
1
1224
1224
First loop done...
1225
1
1224
1224
First loop done...
1225
1
1224
1224
1
Methane
First loop done...
1230
1
1229
1229
First loop done...
1230
1
1229
1229
First loop done...
1230
1
1229
1229
First loop done...
1230
1
1229
1229
First loop done...
1230
1
1229
1229
First loop done...
1230
1
1229
1229
First loop done...
1230
1
1229
1229
First loop done...
1230
1
1229
1229
First loop done...
1230
1
1229
1229
1
Methane
First loop done...
1235
1
1234
1234
First loop done...
1235
1
1234
1234
First loop done...
1235
1
1234
1234
First loop done...
1235
1
1234
1234
First loop done...
1235
1
1234
1234
First loop done...
1235
1
1234
1234
First loop done...
1235
1
1234
1234
First loop done...
1235
1
1234
1234
First loop done...
1235
1
1234
1234
1
Methane
First loop done...
1240
1
1239
1239
First loop done...
1240
1
1239
1239
First loop done...
1240
1
1239
1239
First loop done...
1240
1
1239
1239
First loop done...
1240
1
1239
1239
First loop done...
1240
1
1239
1239
First loop done...
1240
1
1239
1239
First loop done...
1240
1
1239
1239
First loop done...
1240
1
1239
1239
1
Methane
First loop done...
1245
1
1244
1244
First loop done...
1245
1
1244
1244
First loop done...
1245
1
1244
1244
First loop done...
1245
1
1244
1244
First loop done...
1245
1
1244
1244
First loop done...
1245
1
1244
1244
First loop done...
1245
1
1244
1244
First loop done...
1245
1
1244
1244
First loop done...
1245
1
1244
1244
1
Methane
First loop done...
1250
1
1249
1249
First loop done...
1250
1
1249
1249
First loop done...
1250
1
1249
1249
First loop done...
1250
1
1249
1249
First loop done...
1250
1
1249
1249
First loop done...
1250
1
1249
1249
First loop done...
1250
1
1249
1249
First loop done...
1250
1
1249
1249
First loop done...
1250
1
1249
1249
1
Methane
First loop done...
1255
1
1254
1254
First loop done...
1255
1
1254
1254
First loop done...
1255
1
1254
1254
First loop done...
1255
1
1254
1254
First loop done...
1255
1
1254
1254
First loop done...
1255
1
1254
1254
First loop done...
1255
1
1254
1254
First loop done...
1255
1
1254
1254
First loop done...
1255
1
1254
1254
1
Methane
First loop done...
1260
1
1259
1259
First loop done...
1260
1
1259
1259
First loop done...
1260
1
1259
1259
First loop done...
1260
1
1259
1259
First loop done...
1260
1
1259
1259
First loop done...
1260
1
1259
1259
First loop done...
1260
1
1259
1259
First loop done...
1260
1
1259
1259
First loop done...
1260
1
1259
1259
1
Methane
First loop done...
1265
1
1264
1264
First loop done...
1265
1
1264
1264
First loop done...
1265
1
1264
1264
First loop done...
1265
1
1264
1264
First loop done...
1265
1
1264
1264
First loop done...
1265
1
1264
1264
First loop done...
1265
1
1264
1264
First loop done...
1265
1
1264
1264
First loop done...
1265
1
1264
1264
1
Methane
First loop done...
1270
1
1269
1269
First loop done...
1270
1
1269
1269
First loop done...
1270
1
1269
1269
First loop done...
1270
1
1269
1269
First loop done...
1270
1
1269
1269
First loop done...
1270
1
1269
1269
First loop done...
1270
1
1269
1269
First loop done...
1270
1
1269
1269
First loop done...
1270
1
1269
1269
1
Methane
First loop done...
1275
1
1274
1274
First loop done...
1275
1
1274
1274
First loop done...
1275
1
1274
1274
First loop done...
1275
1
1274
1274
First loop done...
1275
1
1274
1274
First loop done...
1275
1
1274
1274
First loop done...
1275
1
1274
1274
First loop done...
1275
1
1274
1274
First loop done...
1275
1
1274
1274
1
Methane
First loop done...
1280
1
1279
1279
First loop done...
1280
1
1279
1279
First loop done...
1280
1
1279
1279
First loop done...
1280
1
1279
1279
First loop done...
1280
1
1279
1279
First loop done...
1280
1
1279
1279
First loop done...
1280
1
1279
1279
First loop done...
1280
1
1279
1279
First loop done...
1280
1
1279
1279
1
Methane
First loop done...
1285
1
1284
1284
First loop done...
1285
1
1284
1284
First loop done...
1285
1
1284
1284
First loop done...
1285
1
1284
1284
First loop done...
1285
1
1284
1284
First loop done...
1285
1
1284
1284
First loop done...
1285
1
1284
1284
First loop done...
1285
1
1284
1284
First loop done...
1285
1
1284
1284
1
Methane
First loop done...
1290
1
1289
1289
First loop done...
1290
1
1289
1289
First loop done...
1290
1
1289
1289
First loop done...
1290
1
1289
1289
First loop done...
1290
1
1289
1289
First loop done...
1290
1
1289
1289
First loop done...
1290
1
1289
1289
First loop done...
1290
1
1289
1289
First loop done...
1290
1
1289
1289
1
Methane
First loop done...
1295
1
1294
1294
First loop done...
1295
1
1294
1294
First loop done...
1295
1
1294
1294
First loop done...
1295
1
1294
1294
First loop done...
1295
1
1294
1294
First loop done...
1295
1
1294
1294
First loop done...
1295
1
1294
1294
First loop done...
1295
1
1294
1294
First loop done...
1295
1
1294
1294
1
Methane
First loop done...
1300
1
1299
1299
First loop done...
1300
1
1299
1299
First loop done...
1300
1
1299
1299
First loop done...
1300
1
1299
1299
First loop done...
1300
1
1299
1299
First loop done...
1300
1
1299
1299
First loop done...
1300
1
1299
1299
First loop done...
1300
1
1299
1299
First loop done...
1300
1
1299
1299
1
Methane
First loop done...
1305
1
1304
1304
First loop done...
1305
1
1304
1304
First loop done...
1305
1
1304
1304
First loop done...
1305
1
1304
1304
First loop done...
1305
1
1304
1304
First loop done...
1305
1
1304
1304
First loop done...
1305
1
1304
1304
First loop done...
1305
1
1304
1304
First loop done...
1305
1
1304
1304
1
Methane
First loop done...
1310
1
1309
1309
First loop done...
1310
1
1309
1309
First loop done...
1310
1
1309
1309
First loop done...
1310
1
1309
1309
First loop done...
1310
1
1309
1309
First loop done...
1310
1
1309
1309
First loop done...
1310
1
1309
1309
First loop done...
1310
1
1309
1309
First loop done...
1310
1
1309
1309
1
Methane
First loop done...
1315
1
1314
1314
First loop done...
1315
1
1314
1314
First loop done...
1315
1
1314
1314
First loop done...
1315
1
1314
1314
First loop done...
1315
1
1314
1314
First loop done...
1315
1
1314
1314
First loop done...
1315
1
1314
1314
First loop done...
1315
1
1314
1314
First loop done...
1315
1
1314
1314
1
Methane
First loop done...
1320
1
1319
1319
First loop done...
1320
1
1319
1319
First loop done...
1320
1
1319
1319
First loop done...
1320
1
1319
1319
First loop done...
1320
1
1319
1319
First loop done...
1320
1
1319
1319
First loop done...
1320
1
1319
1319
First loop done...
1320
1
1319
1319
First loop done...
1320
1
1319
1319
1
Methane
First loop done...
1325
1
1324
1324
First loop done...
1325
1
1324
1324
First loop done...
1325
1
1324
1324
First loop done...
1325
1
1324
1324
First loop done...
1325
1
1324
1324
First loop done...
1325
1
1324
1324
First loop done...
1325
1
1324
1324
First loop done...
1325
1
1324
1324
First loop done...
1325
1
1324
1324
1
Methane
First loop done...
1330
1
1329
1329
First loop done...
1330
1
1329
1329
First loop done...
1330
1
1329
1329
First loop done...
1330
1
1329
1329
First loop done...
1330
1
1329
1329
First loop done...
1330
1
1329
1329
First loop done...
1330
1
1329
1329
First loop done...
1330
1
1329
1329
First loop done...
1330
1
1329
1329
1
Methane
First loop done...
1335
1
1334
1334
First loop done...
1335
1
1334
1334
First loop done...
1335
1
1334
1334
First loop done...
1335
1
1334
1334
First loop done...
1335
1
1334
1334
First loop done...
1335
1
1334
1334
First loop done...
1335
1
1334
1334
First loop done...
1335
1
1334
1334
First loop done...
1335
1
1334
1334
1
Methane
First loop done...
1340
1
1339
1339
First loop done...
1340
1
1339
1339
First loop done...
1340
1
1339
1339
First loop done...
1340
1
1339
1339
First loop done...
1340
1
1339
1339
First loop done...
1340
1
1339
1339
First loop done...
1340
1
1339
1339
First loop done...
1340
1
1339
1339
First loop done...
1340
1
1339
1339
1
Methane
First loop done...
1345
1
1344
1344
First loop done...
1345
1
1344
1344
First loop done...
1345
1
1344
1344
First loop done...
1345
1
1344
1344
First loop done...
1345
1
1344
1344
First loop done...
1345
1
1344
1344
First loop done...
1345
1
1344
1344
First loop done...
1345
1
1344
1344
First loop done...
1345
1
1344
1344
1
Methane
First loop done...
1350
1
1349
1349
First loop done...
1350
1
1349
1349
First loop done...
1350
1
1349
1349
First loop done...
1350
1
1349
1349
First loop done...
1350
1
1349
1349
First loop done...
1350
1
1349
1349
First loop done...
1350
1
1349
1349
First loop done...
1350
1
1349
1349
First loop done...
1350
1
1349
1349
1
Methane
First loop done...
1355
1
1354
1354
First loop done...
1355
1
1354
1354
First loop done...
1355
1
1354
1354
First loop done...
1355
1
1354
1354
First loop done...
1355
1
1354
1354
First loop done...
1355
1
1354
1354
First loop done...
1355
1
1354
1354
First loop done...
1355
1
1354
1354
First loop done...
1355
1
1354
1354
1
Methane
First loop done...
1360
1
1359
1359
First loop done...
1360
1
1359
1359
First loop done...
1360
1
1359
1359
First loop done...
1360
1
1359
1359
First loop done...
1360
1
1359
1359
First loop done...
1360
1
1359
1359
First loop done...
1360
1
1359
1359
First loop done...
1360
1
1359
1359
First loop done...
1360
1
1359
1359
1
Methane
First loop done...
1365
1
1364
1364
First loop done...
1365
1
1364
1364
First loop done...
1365
1
1364
1364
First loop done...
1365
1
1364
1364
First loop done...
1365
1
1364
1364
First loop done...
1365
1
1364
1364
First loop done...
1365
1
1364
1364
First loop done...
1365
1
1364
1364
First loop done...
1365
1
1364
1364
1
Methane
First loop done...
1370
1
1369
1369
First loop done...
1370
1
1369
1369
First loop done...
1370
1
1369
1369
First loop done...
1370
1
1369
1369
First loop done...
1370
1
1369
1369
First loop done...
1370
1
1369
1369
First loop done...
1370
1
1369
1369
First loop done...
1370
1
1369
1369
First loop done...
1370
1
1369
1369
1
Methane
First loop done...
1375
1
1374
1374
First loop done...
1375
1
1374
1374
First loop done...
1375
1
1374
1374
First loop done...
1375
1
1374
1374
First loop done...
1375
1
1374
1374
First loop done...
1375
1
1374
1374
First loop done...
1375
1
1374
1374
First loop done...
1375
1
1374
1374
First loop done...
1375
1
1374
1374
1
Methane
First loop done...
1380
1
1379
1379
First loop done...
1380
1
1379
1379
First loop done...
1380
1
1379
1379
First loop done...
1380
1
1379
1379
First loop done...
1380
1
1379
1379
First loop done...
1380
1
1379
1379
First loop done...
1380
1
1379
1379
First loop done...
1380
1
1379
1379
First loop done...
1380
1
1379
1379
1
Methane
First loop done...
1385
1
1384
1384
First loop done...
1385
1
1384
1384
First loop done...
1385
1
1384
1384
First loop done...
1385
1
1384
1384
First loop done...
1385
1
1384
1384
First loop done...
1385
1
1384
1384
First loop done...
1385
1
1384
1384
First loop done...
1385
1
1384
1384
First loop done...
1385
1
1384
1384
1
Methane
First loop done...
1390
1
1389
1389
First loop done...
1390
1
1389
1389
First loop done...
1390
1
1389
1389
First loop done...
1390
1
1389
1389
First loop done...
1390
1
1389
1389
First loop done...
1390
1
1389
1389
First loop done...
1390
1
1389
1389
First loop done...
1390
1
1389
1389
First loop done...
1390
1
1389
1389
1
Methane
First loop done...
1395
1
1394
1394
First loop done...
1395
1
1394
1394
First loop done...
1395
1
1394
1394
First loop done...
1395
1
1394
1394
First loop done...
1395
1
1394
1394
First loop done...
1395
1
1394
1394
First loop done...
1395
1
1394
1394
First loop done...
1395
1
1394
1394
First loop done...
1395
1
1394
1394
1
Methane
First loop done...
1400
1
1399
1399
First loop done...
1400
1
1399
1399
First loop done...
1400
1
1399
1399
First loop done...
1400
1
1399
1399
First loop done...
1400
1
1399
1399
First loop done...
1400
1
1399
1399
First loop done...
1400
1
1399
1399
First loop done...
1400
1
1399
1399
First loop done...
1400
1
1399
1399
1
Methane
First loop done...
1405
1
1404
1404
First loop done...
1405
1
1404
1404
First loop done...
1405
1
1404
1404
First loop done...
1405
1
1404
1404
First loop done...
1405
1
1404
1404
First loop done...
1405
1
1404
1404
First loop done...
1405
1
1404
1404
First loop done...
1405
1
1404
1404
First loop done...
1405
1
1404
1404
1
Methane
First loop done...
1410
1
1409
1409
First loop done...
1410
1
1409
1409
First loop done...
1410
1
1409
1409
First loop done...
1410
1
1409
1409
First loop done...
1410
1
1409
1409
First loop done...
1410
1
1409
1409
First loop done...
1410
1
1409
1409
First loop done...
1410
1
1409
1409
First loop done...
1410
1
1409
1409
1
Methane
First loop done...
1415
1
1414
1414
First loop done...
1415
1
1414
1414
First loop done...
1415
1
1414
1414
First loop done...
1415
1
1414
1414
First loop done...
1415
1
1414
1414
First loop done...
1415
1
1414
1414
First loop done...
1415
1
1414
1414
First loop done...
1415
1
1414
1414
First loop done...
1415
1
1414
1414
1
Methane
First loop done...
1420
1
1419
1419
First loop done...
1420
1
1419
1419
First loop done...
1420
1
1419
1419
First loop done...
1420
1
1419
1419
First loop done...
1420
1
1419
1419
First loop done...
1420
1
1419
1419
First loop done...
1420
1
1419
1419
First loop done...
1420
1
1419
1419
First loop done...
1420
1
1419
1419
1
Methane
First loop done...
1425
1
1424
1424
First loop done...
1425
1
1424
1424
First loop done...
1425
1
1424
1424
First loop done...
1425
1
1424
1424
First loop done...
1425
1
1424
1424
First loop done...
1425
1
1424
1424
First loop done...
1425
1
1424
1424
First loop done...
1425
1
1424
1424
First loop done...
1425
1
1424
1424
1
Methane
First loop done...
1430
1
1429
1429
First loop done...
1430
1
1429
1429
First loop done...
1430
1
1429
1429
First loop done...
1430
1
1429
1429
First loop done...
1430
1
1429
1429
First loop done...
1430
1
1429
1429
First loop done...
1430
1
1429
1429
First loop done...
1430
1
1429
1429
First loop done...
1430
1
1429
1429
1
Methane
First loop done...
1435
1
1434
1434
First loop done...
1435
1
1434
1434
First loop done...
1435
1
1434
1434
First loop done...
1435
1
1434
1434
First loop done...
1435
1
1434
1434
First loop done...
1435
1
1434
1434
First loop done...
1435
1
1434
1434
First loop done...
1435
1
1434
1434
First loop done...
1435
1
1434
1434
1
Methane
First loop done...
1440
1
1439
1439
First loop done...
1440
1
1439
1439
First loop done...
1440
1
1439
1439
First loop done...
1440
1
1439
1439
First loop done...
1440
1
1439
1439
First loop done...
1440
1
1439
1439
First loop done...
1440
1
1439
1439
First loop done...
1440
1
1439
1439
First loop done...
1440
1
1439
1439
1
Methane
First loop done...
1445
1
1444
1444
First loop done...
1445
1
1444
1444
First loop done...
1445
1
1444
1444
First loop done...
1445
1
1444
1444
First loop done...
1445
1
1444
1444
First loop done...
1445
1
1444
1444
First loop done...
1445
1
1444
1444
First loop done...
1445
1
1444
1444
First loop done...
1445
1
1444
1444
1
Methane
First loop done...
1450
1
1449
1449
First loop done...
1450
1
1449
1449
First loop done...
1450
1
1449
1449
First loop done...
1450
1
1449
1449
First loop done...
1450
1
1449
1449
First loop done...
1450
1
1449
1449
First loop done...
1450
1
1449
1449
First loop done...
1450
1
1449
1449
First loop done...
1450
1
1449
1449
1
Methane
First loop done...
1455
1
1454
1454
First loop done...
1455
1
1454
1454
First loop done...
1455
1
1454
1454
First loop done...
1455
1
1454
1454
First loop done...
1455
1
1454
1454
First loop done...
1455
1
1454
1454
First loop done...
1455
1
1454
1454
First loop done...
1455
1
1454
1454
First loop done...
1455
1
1454
1454
1
Methane
First loop done...
1460
1
1459
1459
First loop done...
1460
1
1459
1459
First loop done...
1460
1
1459
1459
First loop done...
1460
1
1459
1459
First loop done...
1460
1
1459
1459
First loop done...
1460
1
1459
1459
First loop done...
1460
1
1459
1459
First loop done...
1460
1
1459
1459
First loop done...
1460
1
1459
1459
1
Methane
First loop done...
1465
1
1464
1464
First loop done...
1465
1
1464
1464
First loop done...
1465
1
1464
1464
First loop done...
1465
1
1464
1464
First loop done...
1465
1
1464
1464
First loop done...
1465
1
1464
1464
First loop done...
1465
1
1464
1464
First loop done...
1465
1
1464
1464
First loop done...
1465
1
1464
1464
1
Methane
First loop done...
1470
1
1469
1469
First loop done...
1470
1
1469
1469
First loop done...
1470
1
1469
1469
First loop done...
1470
1
1469
1469
First loop done...
1470
1
1469
1469
First loop done...
1470
1
1469
1469
First loop done...
1470
1
1469
1469
First loop done...
1470
1
1469
1469
First loop done...
1470
1
1469
1469
1
Methane
First loop done...
1475
1
1474
1474
First loop done...
1475
1
1474
1474
First loop done...
1475
1
1474
1474
First loop done...
1475
1
1474
1474
First loop done...
1475
1
1474
1474
First loop done...
1475
1
1474
1474
First loop done...
1475
1
1474
1474
First loop done...
1475
1
1474
1474
First loop done...
1475
1
1474
1474
1
Methane
First loop done...
1480
1
1479
1479
First loop done...
1480
1
1479
1479
First loop done...
1480
1
1479
1479
First loop done...
1480
1
1479
1479
First loop done...
1480
1
1479
1479
First loop done...
1480
1
1479
1479
First loop done...
1480
1
1479
1479
First loop done...
1480
1
1479
1479
First loop done...
1480
1
1479
1479
1
Methane
First loop done...
1485
1
1484
1484
First loop done...
1485
1
1484
1484
First loop done...
1485
1
1484
1484
First loop done...
1485
1
1484
1484
First loop done...
1485
1
1484
1484
First loop done...
1485
1
1484
1484
First loop done...
1485
1
1484
1484
First loop done...
1485
1
1484
1484
First loop done...
1485
1
1484
1484
1
Methane
First loop done...
1490
1
1489
1489
First loop done...
1490
1
1489
1489
First loop done...
1490
1
1489
1489
First loop done...
1490
1
1489
1489
First loop done...
1490
1
1489
1489
First loop done...
1490
1
1489
1489
First loop done...
1490
1
1489
1489
First loop done...
1490
1
1489
1489
First loop done...
1490
1
1489
1489
1
Methane
First loop done...
1495
1
1494
1494
First loop done...
1495
1
1494
1494
First loop done...
1495
1
1494
1494
First loop done...
1495
1
1494
1494
First loop done...
1495
1
1494
1494
First loop done...
1495
1
1494
1494
First loop done...
1495
1
1494
1494
First loop done...
1495
1
1494
1494
First loop done...
1495
1
1494
1494
1
Methane
First loop done...
1500
1
1499
1499
First loop done...
1500
1
1499
1499
First loop done...
1500
1
1499
1499
First loop done...
1500
1
1499
1499
First loop done...
1500
1
1499
1499
First loop done...
1500
1
1499
1499
First loop done...
1500
1
1499
1499
First loop done...
1500
1
1499
1499
First loop done...
1500
1
1499
1499
1
Methane
First loop done...
1505
1
1504
1504
First loop done...
1505
1
1504
1504
First loop done...
1505
1
1504
1504
First loop done...
1505
1
1504
1504
First loop done...
1505
1
1504
1504
First loop done...
1505
1
1504
1504
First loop done...
1505
1
1504
1504
First loop done...
1505
1
1504
1504
First loop done...
1505
1
1504
1504
1
Methane
First loop done...
1510
1
1509
1509
First loop done...
1510
1
1509
1509
First loop done...
1510
1
1509
1509
First loop done...
1510
1
1509
1509
First loop done...
1510
1
1509
1509
First loop done...
1510
1
1509
1509
First loop done...
1510
1
1509
1509
First loop done...
1510
1
1509
1509
First loop done...
1510
1
1509
1509
1
Methane
First loop done...
1515
1
1514
1514
First loop done...
1515
1
1514
1514
First loop done...
1515
1
1514
1514
First loop done...
1515
1
1514
1514
First loop done...
1515
1
1514
1514
First loop done...
1515
1
1514
1514
First loop done...
1515
1
1514
1514
First loop done...
1515
1
1514
1514
First loop done...
1515
1
1514
1514
1
Methane
First loop done...
1520
1
1519
1519
First loop done...
1520
1
1519
1519
First loop done...
1520
1
1519
1519
First loop done...
1520
1
1519
1519
First loop done...
1520
1
1519
1519
First loop done...
1520
1
1519
1519
First loop done...
1520
1
1519
1519
First loop done...
1520
1
1519
1519
First loop done...
1520
1
1519
1519
1
Methane
First loop done...
1525
1
1524
1524
First loop done...
1525
1
1524
1524
First loop done...
1525
1
1524
1524
First loop done...
1525
1
1524
1524
First loop done...
1525
1
1524
1524
First loop done...
1525
1
1524
1524
First loop done...
1525
1
1524
1524
First loop done...
1525
1
1524
1524
First loop done...
1525
1
1524
1524
1
Methane
First loop done...
1530
1
1529
1529
First loop done...
1530
1
1529
1529
First loop done...
1530
1
1529
1529
First loop done...
1530
1
1529
1529
First loop done...
1530
1
1529
1529
First loop done...
1530
1
1529
1529
First loop done...
1530
1
1529
1529
First loop done...
1530
1
1529
1529
First loop done...
1530
1
1529
1529
1
Methane
First loop done...
1535
1
1534
1534
First loop done...
1535
1
1534
1534
First loop done...
1535
1
1534
1534
First loop done...
1535
1
1534
1534
First loop done...
1535
1
1534
1534
First loop done...
1535
1
1534
1534
First loop done...
1535
1
1534
1534
First loop done...
1535
1
1534
1534
First loop done...
1535
1
1534
1534
1
Methane
First loop done...
1540
1
1539
1539
First loop done...
1540
1
1539
1539
First loop done...
1540
1
1539
1539
First loop done...
1540
1
1539
1539
First loop done...
1540
1
1539
1539
First loop done...
1540
1
1539
1539
First loop done...
1540
1
1539
1539
First loop done...
1540
1
1539
1539
First loop done...
1540
1
1539
1539
1
Methane
First loop done...
1545
1
1544
1544
First loop done...
1545
1
1544
1544
First loop done...
1545
1
1544
1544
First loop done...
1545
1
1544
1544
First loop done...
1545
1
1544
1544
First loop done...
1545
1
1544
1544
First loop done...
1545
1
1544
1544
First loop done...
1545
1
1544
1544
First loop done...
1545
1
1544
1544
1
Methane
First loop done...
1550
1
1549
1549
First loop done...
1550
1
1549
1549
First loop done...
1550
1
1549
1549
First loop done...
1550
1
1549
1549
First loop done...
1550
1
1549
1549
First loop done...
1550
1
1549
1549
First loop done...
1550
1
1549
1549
First loop done...
1550
1
1549
1549
First loop done...
1550
1
1549
1549
1
Methane
First loop done...
1555
1
1554
1554
First loop done...
1555
1
1554
1554
First loop done...
1555
1
1554
1554
First loop done...
1555
1
1554
1554
First loop done...
1555
1
1554
1554
First loop done...
1555
1
1554
1554
First loop done...
1555
1
1554
1554
First loop done...
1555
1
1554
1554
First loop done...
1555
1
1554
1554
1
Methane
First loop done...
1560
1
1559
1559
First loop done...
1560
1
1559
1559
First loop done...
1560
1
1559
1559
First loop done...
1560
1
1559
1559
First loop done...
1560
1
1559
1559
First loop done...
1560
1
1559
1559
First loop done...
1560
1
1559
1559
First loop done...
1560
1
1559
1559
First loop done...
1560
1
1559
1559
1
Methane
First loop done...
1565
1
1564
1564
First loop done...
1565
1
1564
1564
First loop done...
1565
1
1564
1564
First loop done...
1565
1
1564
1564
First loop done...
1565
1
1564
1564
First loop done...
1565
1
1564
1564
First loop done...
1565
1
1564
1564
First loop done...
1565
1
1564
1564
First loop done...
1565
1
1564
1564
1
Methane
First loop done...
1570
1
1569
1569
First loop done...
1570
1
1569
1569
First loop done...
1570
1
1569
1569
First loop done...
1570
1
1569
1569
First loop done...
1570
1
1569
1569
First loop done...
1570
1
1569
1569
First loop done...
1570
1
1569
1569
First loop done...
1570
1
1569
1569
First loop done...
1570
1
1569
1569
1
Methane
First loop done...
1575
1
1574
1574
First loop done...
1575
1
1574
1574
First loop done...
1575
1
1574
1574
First loop done...
1575
1
1574
1574
First loop done...
1575
1
1574
1574
First loop done...
1575
1
1574
1574
First loop done...
1575
1
1574
1574
First loop done...
1575
1
1574
1574
First loop done...
1575
1
1574
1574
1
Methane
First loop done...
1580
1
1579
1579
First loop done...
1580
1
1579
1579
First loop done...
1580
1
1579
1579
First loop done...
1580
1
1579
1579
First loop done...
1580
1
1579
1579
First loop done...
1580
1
1579
1579
First loop done...
1580
1
1579
1579
First loop done...
1580
1
1579
1579
First loop done...
1580
1
1579
1579
1
Methane
First loop done...
1585
1
1584
1584
First loop done...
1585
1
1584
1584
First loop done...
1585
1
1584
1584
First loop done...
1585
1
1584
1584
First loop done...
1585
1
1584
1584
First loop done...
1585
1
1584
1584
First loop done...
1585
1
1584
1584
First loop done...
1585
1
1584
1584
First loop done...
1585
1
1584
1584
1
Methane
First loop done...
1590
1
1589
1589
First loop done...
1590
1
1589
1589
First loop done...
1590
1
1589
1589
First loop done...
1590
1
1589
1589
First loop done...
1590
1
1589
1589
First loop done...
1590
1
1589
1589
First loop done...
1590
1
1589
1589
First loop done...
1590
1
1589
1589
First loop done...
1590
1
1589
1589
1
Methane
First loop done...
1595
1
1594
1594
First loop done...
1595
1
1594
1594
First loop done...
1595
1
1594
1594
First loop done...
1595
1
1594
1594
First loop done...
1595
1
1594
1594
First loop done...
1595
1
1594
1594
First loop done...
1595
1
1594
1594
First loop done...
1595
1
1594
1594
First loop done...
1595
1
1594
1594
1
Methane
First loop done...
1600
1
1599
1599
First loop done...
1600
1
1599
1599
First loop done...
1600
1
1599
1599
First loop done...
1600
1
1599
1599
First loop done...
1600
1
1599
1599
First loop done...
1600
1
1599
1599
First loop done...
1600
1
1599
1599
First loop done...
1600
1
1599
1599
First loop done...
1600
1
1599
1599
1
Methane
First loop done...
1605
1
1604
1604
First loop done...
1605
1
1604
1604
First loop done...
1605
1
1604
1604
First loop done...
1605
1
1604
1604
First loop done...
1605
1
1604
1604
First loop done...
1605
1
1604
1604
First loop done...
1605
1
1604
1604
First loop done...
1605
1
1604
1604
First loop done...
1605
1
1604
1604
1
Methane
First loop done...
1610
1
1609
1609
First loop done...
1610
1
1609
1609
First loop done...
1610
1
1609
1609
First loop done...
1610
1
1609
1609
First loop done...
1610
1
1609
1609
First loop done...
1610
1
1609
1609
First loop done...
1610
1
1609
1609
First loop done...
1610
1
1609
1609
First loop done...
1610
1
1609
1609
1
Methane
First loop done...
1615
1
1614
1614
First loop done...
1615
1
1614
1614
First loop done...
1615
1
1614
1614
First loop done...
1615
1
1614
1614
First loop done...
1615
1
1614
1614
First loop done...
1615
1
1614
1614
First loop done...
1615
1
1614
1614
First loop done...
1615
1
1614
1614
First loop done...
1615
1
1614
1614
1
Methane
First loop done...
1620
1
1619
1619
First loop done...
1620
1
1619
1619
First loop done...
1620
1
1619
1619
First loop done...
1620
1
1619
1619
First loop done...
1620
1
1619
1619
First loop done...
1620
1
1619
1619
First loop done...
1620
1
1619
1619
First loop done...
1620
1
1619
1619
First loop done...
1620
1
1619
1619
1
Methane
First loop done...
1625
1
1624
1624
First loop done...
1625
1
1624
1624
First loop done...
1625
1
1624
1624
First loop done...
1625
1
1624
1624
First loop done...
1625
1
1624
1624
First loop done...
1625
1
1624
1624
First loop done...
1625
1
1624
1624
First loop done...
1625
1
1624
1624
First loop done...
1625
1
1624
1624
1
Methane
First loop done...
1630
1
1629
1629
First loop done...
1630
1
1629
1629
First loop done...
1630
1
1629
1629
First loop done...
1630
1
1629
1629
First loop done...
1630
1
1629
1629
First loop done...
1630
1
1629
1629
First loop done...
1630
1
1629
1629
First loop done...
1630
1
1629
1629
First loop done...
1630
1
1629
1629
1
Methane
First loop done...
1635
1
1634
1634
First loop done...
1635
1
1634
1634
First loop done...
1635
1
1634
1634
First loop done...
1635
1
1634
1634
First loop done...
1635
1
1634
1634
First loop done...
1635
1
1634
1634
First loop done...
1635
1
1634
1634
First loop done...
1635
1
1634
1634
First loop done...
1635
1
1634
1634
1
Methane
First loop done...
1640
1
1639
1639
First loop done...
1640
1
1639
1639
First loop done...
1640
1
1639
1639
First loop done...
1640
1
1639
1639
First loop done...
1640
1
1639
1639
First loop done...
1640
1
1639
1639
First loop done...
1640
1
1639
1639
First loop done...
1640
1
1639
1639
First loop done...
1640
1
1639
1639
1
Methane
First loop done...
1645
1
1644
1644
First loop done...
1645
1
1644
1644
First loop done...
1645
1
1644
1644
First loop done...
1645
1
1644
1644
First loop done...
1645
1
1644
1644
First loop done...
1645
1
1644
1644
First loop done...
1645
1
1644
1644
First loop done...
1645
1
1644
1644
First loop done...
1645
1
1644
1644
1
Methane
First loop done...
1650
1
1649
1649
First loop done...
1650
1
1649
1649
First loop done...
1650
1
1649
1649
First loop done...
1650
1
1649
1649
First loop done...
1650
1
1649
1649
First loop done...
1650
1
1649
1649
First loop done...
1650
1
1649
1649
First loop done...
1650
1
1649
1649
First loop done...
1650
1
1649
1649
1
Methane
First loop done...
1655
1
1654
1654
First loop done...
1655
1
1654
1654
First loop done...
1655
1
1654
1654
First loop done...
1655
1
1654
1654
First loop done...
1655
1
1654
1654
First loop done...
1655
1
1654
1654
First loop done...
1655
1
1654
1654
First loop done...
1655
1
1654
1654
First loop done...
1655
1
1654
1654
1
Methane
First loop done...
1660
1
1659
1659
First loop done...
1660
1
1659
1659
First loop done...
1660
1
1659
1659
First loop done...
1660
1
1659
1659
First loop done...
1660
1
1659
1659
First loop done...
1660
1
1659
1659
First loop done...
1660
1
1659
1659
First loop done...
1660
1
1659
1659
First loop done...
1660
1
1659
1659
1
Methane
First loop done...
1665
1
1664
1664
First loop done...
1665
1
1664
1664
First loop done...
1665
1
1664
1664
First loop done...
1665
1
1664
1664
First loop done...
1665
1
1664
1664
First loop done...
1665
1
1664
1664
First loop done...
1665
1
1664
1664
First loop done...
1665
1
1664
1664
First loop done...
1665
1
1664
1664
1
Methane
First loop done...
1670
1
1669
1669
First loop done...
1670
1
1669
1669
First loop done...
1670
1
1669
1669
First loop done...
1670
1
1669
1669
First loop done...
1670
1
1669
1669
First loop done...
1670
1
1669
1669
First loop done...
1670
1
1669
1669
First loop done...
1670
1
1669
1669
First loop done...
1670
1
1669
1669
1
Methane
First loop done...
1675
1
1674
1674
First loop done...
1675
1
1674
1674
First loop done...
1675
1
1674
1674
First loop done...
1675
1
1674
1674
First loop done...
1675
1
1674
1674
First loop done...
1675
1
1674
1674
First loop done...
1675
1
1674
1674
First loop done...
1675
1
1674
1674
First loop done...
1675
1
1674
1674
1
Methane
First loop done...
1680
1
1679
1679
First loop done...
1680
1
1679
1679
First loop done...
1680
1
1679
1679
First loop done...
1680
1
1679
1679
First loop done...
1680
1
1679
1679
First loop done...
1680
1
1679
1679
First loop done...
1680
1
1679
1679
First loop done...
1680
1
1679
1679
First loop done...
1680
1
1679
1679
1
Methane
First loop done...
1685
1
1684
1684
First loop done...
1685
1
1684
1684
First loop done...
1685
1
1684
1684
First loop done...
1685
1
1684
1684
First loop done...
1685
1
1684
1684
First loop done...
1685
1
1684
1684
First loop done...
1685
1
1684
1684
First loop done...
1685
1
1684
1684
First loop done...
1685
1
1684
1684
1
Methane
First loop done...
1690
1
1689
1689
First loop done...
1690
1
1689
1689
First loop done...
1690
1
1689
1689
First loop done...
1690
1
1689
1689
First loop done...
1690
1
1689
1689
First loop done...
1690
1
1689
1689
First loop done...
1690
1
1689
1689
First loop done...
1690
1
1689
1689
First loop done...
1690
1
1689
1689
1
Methane
First loop done...
1695
1
1694
1694
First loop done...
1695
1
1694
1694
First loop done...
1695
1
1694
1694
First loop done...
1695
1
1694
1694
First loop done...
1695
1
1694
1694
First loop done...
1695
1
1694
1694
First loop done...
1695
1
1694
1694
First loop done...
1695
1
1694
1694
First loop done...
1695
1
1694
1694
1
Methane
First loop done...
1700
1
1699
1699
First loop done...
1700
1
1699
1699
First loop done...
1700
1
1699
1699
First loop done...
1700
1
1699
1699
First loop done...
1700
1
1699
1699
First loop done...
1700
1
1699
1699
First loop done...
1700
1
1699
1699
First loop done...
1700
1
1699
1699
First loop done...
1700
1
1699
1699
1
Methane
First loop done...
1705
1
1704
1704
First loop done...
1705
1
1704
1704
First loop done...
1705
1
1704
1704
First loop done...
1705
1
1704
1704
First loop done...
1705
1
1704
1704
First loop done...
1705
1
1704
1704
First loop done...
1705
1
1704
1704
First loop done...
1705
1
1704
1704
First loop done...
1705
1
1704
1704
1
Methane
First loop done...
1710
1
1709
1709
First loop done...
1710
1
1709
1709
First loop done...
1710
1
1709
1709
First loop done...
1710
1
1709
1709
First loop done...
1710
1
1709
1709
First loop done...
1710
1
1709
1709
First loop done...
1710
1
1709
1709
First loop done...
1710
1
1709
1709
First loop done...
1710
1
1709
1709
1
Methane
First loop done...
1715
1
1714
1714
First loop done...
1715
1
1714
1714
First loop done...
1715
1
1714
1714
First loop done...
1715
1
1714
1714
First loop done...
1715
1
1714
1714
First loop done...
1715
1
1714
1714
First loop done...
1715
1
1714
1714
First loop done...
1715
1
1714
1714
First loop done...
1715
1
1714
1714
1
Methane
First loop done...
1720
1
1719
1719
First loop done...
1720
1
1719
1719
First loop done...
1720
1
1719
1719
First loop done...
1720
1
1719
1719
First loop done...
1720
1
1719
1719
First loop done...
1720
1
1719
1719
First loop done...
1720
1
1719
1719
First loop done...
1720
1
1719
1719
First loop done...
1720
1
1719
1719
1
Methane
First loop done...
1725
1
1724
1724
First loop done...
1725
1
1724
1724
First loop done...
1725
1
1724
1724
First loop done...
1725
1
1724
1724
First loop done...
1725
1
1724
1724
First loop done...
1725
1
1724
1724
First loop done...
1725
1
1724
1724
First loop done...
1725
1
1724
1724
First loop done...
1725
1
1724
1724
1
Methane
First loop done...
1730
1
1729
1729
First loop done...
1730
1
1729
1729
First loop done...
1730
1
1729
1729
First loop done...
1730
1
1729
1729
First loop done...
1730
1
1729
1729
First loop done...
1730
1
1729
1729
First loop done...
1730
1
1729
1729
First loop done...
1730
1
1729
1729
First loop done...
1730
1
1729
1729
1
Methane
First loop done...
1735
1
1734
1734
First loop done...
1735
1
1734
1734
First loop done...
1735
1
1734
1734
First loop done...
1735
1
1734
1734
First loop done...
1735
1
1734
1734
First loop done...
1735
1
1734
1734
First loop done...
1735
1
1734
1734
First loop done...
1735
1
1734
1734
First loop done...
1735
1
1734
1734
1
Methane
First loop done...
1740
1
1739
1739
First loop done...
1740
1
1739
1739
First loop done...
1740
1
1739
1739
First loop done...
1740
1
1739
1739
First loop done...
1740
1
1739
1739
First loop done...
1740
1
1739
1739
First loop done...
1740
1
1739
1739
First loop done...
1740
1
1739
1739
First loop done...
1740
1
1739
1739
1
Methane
First loop done...
1745
1
1744
1744
First loop done...
1745
1
1744
1744
First loop done...
1745
1
1744
1744
First loop done...
1745
1
1744
1744
First loop done...
1745
1
1744
1744
First loop done...
1745
1
1744
1744
First loop done...
1745
1
1744
1744
First loop done...
1745
1
1744
1744
First loop done...
1745
1
1744
1744
1
Methane
First loop done...
1750
1
1749
1749
First loop done...
1750
1
1749
1749
First loop done...
1750
1
1749
1749
First loop done...
1750
1
1749
1749
First loop done...
1750
1
1749
1749
First loop done...
1750
1
1749
1749
First loop done...
1750
1
1749
1749
First loop done...
1750
1
1749
1749
First loop done...
1750
1
1749
1749
1
Methane
First loop done...
1755
1
1754
1754
First loop done...
1755
1
1754
1754
First loop done...
1755
1
1754
1754
First loop done...
1755
1
1754
1754
First loop done...
1755
1
1754
1754
First loop done...
1755
1
1754
1754
First loop done...
1755
1
1754
1754
First loop done...
1755
1
1754
1754
First loop done...
1755
1
1754
1754
1
Methane
First loop done...
1760
1
1759
1759
First loop done...
1760
1
1759
1759
First loop done...
1760
1
1759
1759
First loop done...
1760
1
1759
1759
First loop done...
1760
1
1759
1759
First loop done...
1760
1
1759
1759
First loop done...
1760
1
1759
1759
First loop done...
1760
1
1759
1759
First loop done...
1760
1
1759
1759
1
Methane
First loop done...
1765
1
1764
1764
First loop done...
1765
1
1764
1764
First loop done...
1765
1
1764
1764
First loop done...
1765
1
1764
1764
First loop done...
1765
1
1764
1764
First loop done...
1765
1
1764
1764
First loop done...
1765
1
1764
1764
First loop done...
1765
1
1764
1764
First loop done...
1765
1
1764
1764
1
Methane
First loop done...
1770
1
1769
1769
First loop done...
1770
1
1769
1769
First loop done...
1770
1
1769
1769
First loop done...
1770
1
1769
1769
First loop done...
1770
1
1769
1769
First loop done...
1770
1
1769
1769
First loop done...
1770
1
1769
1769
First loop done...
1770
1
1769
1769
First loop done...
1770
1
1769
1769
1
Methane
First loop done...
1775
1
1774
1774
First loop done...
1775
1
1774
1774
First loop done...
1775
1
1774
1774
First loop done...
1775
1
1774
1774
First loop done...
1775
1
1774
1774
First loop done...
1775
1
1774
1774
First loop done...
1775
1
1774
1774
First loop done...
1775
1
1774
1774
First loop done...
1775
1
1774
1774
1
Methane
First loop done...
1780
1
1779
1779
First loop done...
1780
1
1779
1779
First loop done...
1780
1
1779
1779
First loop done...
1780
1
1779
1779
First loop done...
1780
1
1779
1779
First loop done...
1780
1
1779
1779
First loop done...
1780
1
1779
1779
First loop done...
1780
1
1779
1779
First loop done...
1780
1
1779
1779
1
Methane
First loop done...
1785
1
1784
1784
First loop done...
1785
1
1784
1784
First loop done...
1785
1
1784
1784
First loop done...
1785
1
1784
1784
First loop done...
1785
1
1784
1784
First loop done...
1785
1
1784
1784
First loop done...
1785
1
1784
1784
First loop done...
1785
1
1784
1784
First loop done...
1785
1
1784
1784
1
Methane
First loop done...
1790
1
1789
1789
First loop done...
1790
1
1789
1789
First loop done...
1790
1
1789
1789
First loop done...
1790
1
1789
1789
First loop done...
1790
1
1789
1789
First loop done...
1790
1
1789
1789
First loop done...
1790
1
1789
1789
First loop done...
1790
1
1789
1789
First loop done...
1790
1
1789
1789
1
Methane
First loop done...
1795
1
1794
1794
First loop done...
1795
1
1794
1794
First loop done...
1795
1
1794
1794
First loop done...
1795
1
1794
1794
First loop done...
1795
1
1794
1794
First loop done...
1795
1
1794
1794
First loop done...
1795
1
1794
1794
First loop done...
1795
1
1794
1794
First loop done...
1795
1
1794
1794
1
Methane
First loop done...
1800
1
1799
1799
First loop done...
1800
1
1799
1799
First loop done...
1800
1
1799
1799
First loop done...
1800
1
1799
1799
First loop done...
1800
1
1799
1799
First loop done...
1800
1
1799
1799
First loop done...
1800
1
1799
1799
First loop done...
1800
1
1799
1799
First loop done...
1800
1
1799
1799
1
Methane
First loop done...
1805
1
1804
1804
First loop done...
1805
1
1804
1804
First loop done...
1805
1
1804
1804
First loop done...
1805
1
1804
1804
First loop done...
1805
1
1804
1804
First loop done...
1805
1
1804
1804
First loop done...
1805
1
1804
1804
First loop done...
1805
1
1804
1804
First loop done...
1805
1
1804
1804
1
Methane
First loop done...
1810
1
1809
1809
First loop done...
1810
1
1809
1809
First loop done...
1810
1
1809
1809
First loop done...
1810
1
1809
1809
First loop done...
1810
1
1809
1809
First loop done...
1810
1
1809
1809
First loop done...
1810
1
1809
1809
First loop done...
1810
1
1809
1809
First loop done...
1810
1
1809
1809
1
Methane
First loop done...
1815
1
1814
1814
First loop done...
1815
1
1814
1814
First loop done...
1815
1
1814
1814
First loop done...
1815
1
1814
1814
First loop done...
1815
1
1814
1814
First loop done...
1815
1
1814
1814
First loop done...
1815
1
1814
1814
First loop done...
1815
1
1814
1814
First loop done...
1815
1
1814
1814
1
Methane
First loop done...
1820
1
1819
1819
First loop done...
1820
1
1819
1819
First loop done...
1820
1
1819
1819
First loop done...
1820
1
1819
1819
First loop done...
1820
1
1819
1819
First loop done...
1820
1
1819
1819
First loop done...
1820
1
1819
1819
First loop done...
1820
1
1819
1819
First loop done...
1820
1
1819
1819
1
Methane
First loop done...
1825
1
1824
1824
First loop done...
1825
1
1824
1824
First loop done...
1825
1
1824
1824
First loop done...
1825
1
1824
1824
First loop done...
1825
1
1824
1824
First loop done...
1825
1
1824
1824
First loop done...
1825
1
1824
1824
First loop done...
1825
1
1824
1824
First loop done...
1825
1
1824
1824
1
Methane
First loop done...
1830
1
1829
1829
First loop done...
1830
1
1829
1829
First loop done...
1830
1
1829
1829
First loop done...
1830
1
1829
1829
First loop done...
1830
1
1829
1829
First loop done...
1830
1
1829
1829
First loop done...
1830
1
1829
1829
First loop done...
1830
1
1829
1829
First loop done...
1830
1
1829
1829
1
Methane
First loop done...
1835
1
1834
1834
First loop done...
1835
1
1834
1834
First loop done...
1835
1
1834
1834
First loop done...
1835
1
1834
1834
First loop done...
1835
1
1834
1834
First loop done...
1835
1
1834
1834
First loop done...
1835
1
1834
1834
First loop done...
1835
1
1834
1834
First loop done...
1835
1
1834
1834
1
Methane
First loop done...
1840
1
1839
1839
First loop done...
1840
1
1839
1839
First loop done...
1840
1
1839
1839
First loop done...
1840
1
1839
1839
First loop done...
1840
1
1839
1839
First loop done...
1840
1
1839
1839
First loop done...
1840
1
1839
1839
First loop done...
1840
1
1839
1839
First loop done...
1840
1
1839
1839
1
Methane
First loop done...
1845
1
1844
1844
First loop done...
1845
1
1844
1844
First loop done...
1845
1
1844
1844
First loop done...
1845
1
1844
1844
First loop done...
1845
1
1844
1844
First loop done...
1845
1
1844
1844
First loop done...
1845
1
1844
1844
First loop done...
1845
1
1844
1844
First loop done...
1845
1
1844
1844
1
Methane
First loop done...
1850
1
1849
1849
First loop done...
1850
1
1849
1849
First loop done...
1850
1
1849
1849
First loop done...
1850
1
1849
1849
First loop done...
1850
1
1849
1849
First loop done...
1850
1
1849
1849
First loop done...
1850
1
1849
1849
First loop done...
1850
1
1849
1849
First loop done...
1850
1
1849
1849
1
Methane
First loop done...
1855
1
1854
1854
First loop done...
1855
1
1854
1854
First loop done...
1855
1
1854
1854
First loop done...
1855
1
1854
1854
First loop done...
1855
1
1854
1854
First loop done...
1855
1
1854
1854
First loop done...
1855
1
1854
1854
First loop done...
1855
1
1854
1854
First loop done...
1855
1
1854
1854
1
Methane
First loop done...
1860
1
1859
1859
First loop done...
1860
1
1859
1859
First loop done...
1860
1
1859
1859
First loop done...
1860
1
1859
1859
First loop done...
1860
1
1859
1859
First loop done...
1860
1
1859
1859
First loop done...
1860
1
1859
1859
First loop done...
1860
1
1859
1859
First loop done...
1860
1
1859
1859
1
Methane
First loop done...
1865
1
1864
1864
First loop done...
1865
1
1864
1864
First loop done...
1865
1
1864
1864
First loop done...
1865
1
1864
1864
First loop done...
1865
1
1864
1864
First loop done...
1865
1
1864
1864
First loop done...
1865
1
1864
1864
First loop done...
1865
1
1864
1864
First loop done...
1865
1
1864
1864
1
Methane
First loop done...
1870
1
1869
1869
First loop done...
1870
1
1869
1869
First loop done...
1870
1
1869
1869
First loop done...
1870
1
1869
1869
First loop done...
1870
1
1869
1869
First loop done...
1870
1
1869
1869
First loop done...
1870
1
1869
1869
First loop done...
1870
1
1869
1869
First loop done...
1870
1
1869
1869
1
Methane
First loop done...
1875
1
1874
1874
First loop done...
1875
1
1874
1874
First loop done...
1875
1
1874
1874
First loop done...
1875
1
1874
1874
First loop done...
1875
1
1874
1874
First loop done...
1875
1
1874
1874
First loop done...
1875
1
1874
1874
First loop done...
1875
1
1874
1874
First loop done...
1875
1
1874
1874
1
Methane
First loop done...
1880
1
1879
1879
First loop done...
1880
1
1879
1879
First loop done...
1880
1
1879
1879
First loop done...
1880
1
1879
1879
First loop done...
1880
1
1879
1879
First loop done...
1880
1
1879
1879
First loop done...
1880
1
1879
1879
First loop done...
1880
1
1879
1879
First loop done...
1880
1
1879
1879
1
Methane
First loop done...
1885
1
1884
1884
First loop done...
1885
1
1884
1884
First loop done...
1885
1
1884
1884
First loop done...
1885
1
1884
1884
First loop done...
1885
1
1884
1884
First loop done...
1885
1
1884
1884
First loop done...
1885
1
1884
1884
First loop done...
1885
1
1884
1884
First loop done...
1885
1
1884
1884
1
Methane
First loop done...
1890
1
1889
1889
First loop done...
1890
1
1889
1889
First loop done...
1890
1
1889
1889
First loop done...
1890
1
1889
1889
First loop done...
1890
1
1889
1889
First loop done...
1890
1
1889
1889
First loop done...
1890
1
1889
1889
First loop done...
1890
1
1889
1889
First loop done...
1890
1
1889
1889
1
Methane
First loop done...
1895
1
1894
1894
First loop done...
1895
1
1894
1894
First loop done...
1895
1
1894
1894
First loop done...
1895
1
1894
1894
First loop done...
1895
1
1894
1894
First loop done...
1895
1
1894
1894
First loop done...
1895
1
1894
1894
First loop done...
1895
1
1894
1894
First loop done...
1895
1
1894
1894
1
Methane
First loop done...
1900
1
1899
1899
First loop done...
1900
1
1899
1899
First loop done...
1900
1
1899
1899
First loop done...
1900
1
1899
1899
First loop done...
1900
1
1899
1899
First loop done...
1900
1
1899
1899
First loop done...
1900
1
1899
1899
First loop done...
1900
1
1899
1899
First loop done...
1900
1
1899
1899
1
Methane
First loop done...
1905
1
1904
1904
First loop done...
1905
1
1904
1904
First loop done...
1905
1
1904
1904
First loop done...
1905
1
1904
1904
First loop done...
1905
1
1904
1904
First loop done...
1905
1
1904
1904
First loop done...
1905
1
1904
1904
First loop done...
1905
1
1904
1904
First loop done...
1905
1
1904
1904
1
Methane
First loop done...
1910
1
1909
1909
First loop done...
1910
1
1909
1909
First loop done...
1910
1
1909
1909
First loop done...
1910
1
1909
1909
First loop done...
1910
1
1909
1909
First loop done...
1910
1
1909
1909
First loop done...
1910
1
1909
1909
First loop done...
1910
1
1909
1909
First loop done...
1910
1
1909
1909
1
Methane
First loop done...
1915
1
1914
1914
First loop done...
1915
1
1914
1914
First loop done...
1915
1
1914
1914
First loop done...
1915
1
1914
1914
First loop done...
1915
1
1914
1914
First loop done...
1915
1
1914
1914
First loop done...
1915
1
1914
1914
First loop done...
1915
1
1914
1914
First loop done...
1915
1
1914
1914
1
Methane
First loop done...
1920
1
1919
1919
First loop done...
1920
1
1919
1919
First loop done...
1920
1
1919
1919
First loop done...
1920
1
1919
1919
First loop done...
1920
1
1919
1919
First loop done...
1920
1
1919
1919
First loop done...
1920
1
1919
1919
First loop done...
1920
1
1919
1919
First loop done...
1920
1
1919
1919
1
Methane
First loop done...
1925
1
1924
1924
First loop done...
1925
1
1924
1924
First loop done...
1925
1
1924
1924
First loop done...
1925
1
1924
1924
First loop done...
1925
1
1924
1924
First loop done...
1925
1
1924
1924
First loop done...
1925
1
1924
1924
First loop done...
1925
1
1924
1924
First loop done...
1925
1
1924
1924
1
Methane
First loop done...
1930
1
1929
1929
First loop done...
1930
1
1929
1929
First loop done...
1930
1
1929
1929
First loop done...
1930
1
1929
1929
First loop done...
1930
1
1929
1929
First loop done...
1930
1
1929
1929
First loop done...
1930
1
1929
1929
First loop done...
1930
1
1929
1929
First loop done...
1930
1
1929
1929
1
Methane
First loop done...
1935
1
1934
1934
First loop done...
1935
1
1934
1934
First loop done...
1935
1
1934
1934
First loop done...
1935
1
1934
1934
First loop done...
1935
1
1934
1934
First loop done...
1935
1
1934
1934
First loop done...
1935
1
1934
1934
First loop done...
1935
1
1934
1934
First loop done...
1935
1
1934
1934
1
Methane
First loop done...
1940
1
1939
1939
First loop done...
1940
1
1939
1939
First loop done...
1940
1
1939
1939
First loop done...
1940
1
1939
1939
First loop done...
1940
1
1939
1939
First loop done...
1940
1
1939
1939
First loop done...
1940
1
1939
1939
First loop done...
1940
1
1939
1939
First loop done...
1940
1
1939
1939
1
Methane
First loop done...
1945
1
1944
1944
First loop done...
1945
1
1944
1944
First loop done...
1945
1
1944
1944
First loop done...
1945
1
1944
1944
First loop done...
1945
1
1944
1944
First loop done...
1945
1
1944
1944
First loop done...
1945
1
1944
1944
First loop done...
1945
1
1944
1944
First loop done...
1945
1
1944
1944
1
Methane
First loop done...
1950
1
1949
1949
First loop done...
1950
1
1949
1949
First loop done...
1950
1
1949
1949
First loop done...
1950
1
1949
1949
First loop done...
1950
1
1949
1949
First loop done...
1950
1
1949
1949
First loop done...
1950
1
1949
1949
First loop done...
1950
1
1949
1949
First loop done...
1950
1
1949
1949
1
Methane
First loop done...
1955
1
1954
1954
First loop done...
1955
1
1954
1954
First loop done...
1955
1
1954
1954
First loop done...
1955
1
1954
1954
First loop done...
1955
1
1954
1954
First loop done...
1955
1
1954
1954
First loop done...
1955
1
1954
1954
First loop done...
1955
1
1954
1954
First loop done...
1955
1
1954
1954
1
Methane
First loop done...
1960
1
1959
1959
First loop done...
1960
1
1959
1959
First loop done...
1960
1
1959
1959
First loop done...
1960
1
1959
1959
First loop done...
1960
1
1959
1959
First loop done...
1960
1
1959
1959
First loop done...
1960
1
1959
1959
First loop done...
1960
1
1959
1959
First loop done...
1960
1
1959
1959
1
Methane
First loop done...
1965
1
1964
1964
First loop done...
1965
1
1964
1964
First loop done...
1965
1
1964
1964
First loop done...
1965
1
1964
1964
First loop done...
1965
1
1964
1964
First loop done...
1965
1
1964
1964
First loop done...
1965
1
1964
1964
First loop done...
1965
1
1964
1964
First loop done...
1965
1
1964
1964
1
Methane
First loop done...
1970
1
1969
1969
First loop done...
1970
1
1969
1969
First loop done...
1970
1
1969
1969
First loop done...
1970
1
1969
1969
First loop done...
1970
1
1969
1969
First loop done...
1970
1
1969
1969
First loop done...
1970
1
1969
1969
First loop done...
1970
1
1969
1969
First loop done...
1970
1
1969
1969
1
Methane
First loop done...
1975
1
1974
1974
First loop done...
1975
1
1974
1974
First loop done...
1975
1
1974
1974
First loop done...
1975
1
1974
1974
First loop done...
1975
1
1974
1974
First loop done...
1975
1
1974
1974
First loop done...
1975
1
1974
1974
First loop done...
1975
1
1974
1974
First loop done...
1975
1
1974
1974
1
Methane
First loop done...
1980
1
1979
1979
First loop done...
1980
1
1979
1979
First loop done...
1980
1
1979
1979
First loop done...
1980
1
1979
1979
First loop done...
1980
1
1979
1979
First loop done...
1980
1
1979
1979
First loop done...
1980
1
1979
1979
First loop done...
1980
1
1979
1979
First loop done...
1980
1
1979
1979
1
Methane
First loop done...
1985
1
1984
1984
First loop done...
1985
1
1984
1984
First loop done...
1985
1
1984
1984
First loop done...
1985
1
1984
1984
First loop done...
1985
1
1984
1984
First loop done...
1985
1
1984
1984
First loop done...
1985
1
1984
1984
First loop done...
1985
1
1984
1984
First loop done...
1985
1
1984
1984
1
Methane
First loop done...
1990
1
1989
1989
First loop done...
1990
1
1989
1989
First loop done...
1990
1
1989
1989
First loop done...
1990
1
1989
1989
First loop done...
1990
1
1989
1989
First loop done...
1990
1
1989
1989
First loop done...
1990
1
1989
1989
First loop done...
1990
1
1989
1989
First loop done...
1990
1
1989
1989
1
Methane
First loop done...
1995
1
1994
1994
First loop done...
1995
1
1994
1994
First loop done...
1995
1
1994
1994
First loop done...
1995
1
1994
1994
First loop done...
1995
1
1994
1994
First loop done...
1995
1
1994
1994
First loop done...
1995
1
1994
1994
First loop done...
1995
1
1994
1994
First loop done...
1995
1
1994
1994
1
Methane
First loop done...
2000
1
1999
1999
First loop done...
2000
1
1999
1999
First loop done...
2000
1
1999
1999
First loop done...
2000
1
1999
1999
First loop done...
2000
1
1999
1999
First loop done...
2000
1
1999
1999
First loop done...
2000
1
1999
1999
First loop done...
2000
1
1999
1999
First loop done...
2000
1
1999
1999
1
Methane
First loop done...
2005
1
2004
2004
First loop done...
2005
1
2004
2004
First loop done...
2005
1
2004
2004
First loop done...
2005
1
2004
2004
First loop done...
2005
1
2004
2004
First loop done...
2005
1
2004
2004
First loop done...
2005
1
2004
2004
First loop done...
2005
1
2004
2004
First loop done...
2005
1
2004
2004
1
Methane
First loop done...
2010
1
2009
2009
First loop done...
2010
1
2009
2009
First loop done...
2010
1
2009
2009
First loop done...
2010
1
2009
2009
First loop done...
2010
1
2009
2009
First loop done...
2010
1
2009
2009
First loop done...
2010
1
2009
2009
First loop done...
2010
1
2009
2009
First loop done...
2010
1
2009
2009
1
Methane
First loop done...
2015
1
2014
2014
First loop done...
2015
1
2014
2014
First loop done...
2015
1
2014
2014
First loop done...
2015
1
2014
2014
First loop done...
2015
1
2014
2014
First loop done...
2015
1
2014
2014
First loop done...
2015
1
2014
2014
First loop done...
2015
1
2014
2014
First loop done...
2015
1
2014
2014
1
Methane
First loop done...
2020
1
2019
2019
First loop done...
2020
1
2019
2019
First loop done...
2020
1
2019
2019
First loop done...
2020
1
2019
2019
First loop done...
2020
1
2019
2019
First loop done...
2020
1
2019
2019
First loop done...
2020
1
2019
2019
First loop done...
2020
1
2019
2019
First loop done...
2020
1
2019
2019
1
Methane
First loop done...
2025
1
2024
2024
First loop done...
2025
1
2024
2024
First loop done...
2025
1
2024
2024
First loop done...
2025
1
2024
2024
First loop done...
2025
1
2024
2024
First loop done...
2025
1
2024
2024
First loop done...
2025
1
2024
2024
First loop done...
2025
1
2024
2024
First loop done...
2025
1
2024
2024
1
Methane
First loop done...
2030
1
2029
2029
First loop done...
2030
1
2029
2029
First loop done...
2030
1
2029
2029
First loop done...
2030
1
2029
2029
First loop done...
2030
1
2029
2029
First loop done...
2030
1
2029
2029
First loop done...
2030
1
2029
2029
First loop done...
2030
1
2029
2029
First loop done...
2030
1
2029
2029
1
Methane
First loop done...
2035
1
2034
2034
First loop done...
2035
1
2034
2034
First loop done...
2035
1
2034
2034
First loop done...
2035
1
2034
2034
First loop done...
2035
1
2034
2034
First loop done...
2035
1
2034
2034
First loop done...
2035
1
2034
2034
First loop done...
2035
1
2034
2034
First loop done...
2035
1
2034
2034
1
Methane
First loop done...
2040
1
2039
2039
First loop done...
2040
1
2039
2039
First loop done...
2040
1
2039
2039
First loop done...
2040
1
2039
2039
First loop done...
2040
1
2039
2039
First loop done...
2040
1
2039
2039
First loop done...
2040
1
2039
2039
First loop done...
2040
1
2039
2039
First loop done...
2040
1
2039
2039
1
Methane
First loop done...
2045
1
2044
2044
First loop done...
2045
1
2044
2044
First loop done...
2045
1
2044
2044
First loop done...
2045
1
2044
2044
First loop done...
2045
1
2044
2044
First loop done...
2045
1
2044
2044
First loop done...
2045
1
2044
2044
First loop done...
2045
1
2044
2044
First loop done...
2045
1
2044
2044
1
Methane
First loop done...
2050
1
2049
2049
First loop done...
2050
1
2049
2049
First loop done...
2050
1
2049
2049
First loop done...
2050
1
2049
2049
First loop done...
2050
1
2049
2049
First loop done...
2050
1
2049
2049
First loop done...
2050
1
2049
2049
First loop done...
2050
1
2049
2049
First loop done...
2050
1
2049
2049
1
Methane
First loop done...
2055
1
2054
2054
First loop done...
2055
1
2054
2054
First loop done...
2055
1
2054
2054
First loop done...
2055
1
2054
2054
First loop done...
2055
1
2054
2054
First loop done...
2055
1
2054
2054
First loop done...
2055
1
2054
2054
First loop done...
2055
1
2054
2054
First loop done...
2055
1
2054
2054
1
Methane
First loop done...
2060
1
2059
2059
First loop done...
2060
1
2059
2059
First loop done...
2060
1
2059
2059
First loop done...
2060
1
2059
2059
First loop done...
2060
1
2059
2059
First loop done...
2060
1
2059
2059
First loop done...
2060
1
2059
2059
First loop done...
2060
1
2059
2059
First loop done...
2060
1
2059
2059
1
Methane
First loop done...
2065
1
2064
2064
First loop done...
2065
1
2064
2064
First loop done...
2065
1
2064
2064
First loop done...
2065
1
2064
2064
First loop done...
2065
1
2064
2064
First loop done...
2065
1
2064
2064
First loop done...
2065
1
2064
2064
First loop done...
2065
1
2064
2064
First loop done...
2065
1
2064
2064
1
Methane
First loop done...
2070
1
2069
2069
First loop done...
2070
1
2069
2069
First loop done...
2070
1
2069
2069
First loop done...
2070
1
2069
2069
First loop done...
2070
1
2069
2069
First loop done...
2070
1
2069
2069
First loop done...
2070
1
2069
2069
First loop done...
2070
1
2069
2069
First loop done...
2070
1
2069
2069
1
Methane
First loop done...
2075
1
2074
2074
First loop done...
2075
1
2074
2074
First loop done...
2075
1
2074
2074
First loop done...
2075
1
2074
2074
First loop done...
2075
1
2074
2074
First loop done...
2075
1
2074
2074
First loop done...
2075
1
2074
2074
First loop done...
2075
1
2074
2074
First loop done...
2075
1
2074
2074
1
Methane
First loop done...
2080
1
2079
2079
First loop done...
2080
1
2079
2079
First loop done...
2080
1
2079
2079
First loop done...
2080
1
2079
2079
First loop done...
2080
1
2079
2079
First loop done...
2080
1
2079
2079
First loop done...
2080
1
2079
2079
First loop done...
2080
1
2079
2079
First loop done...
2080
1
2079
2079
1
Methane
First loop done...
2085
1
2084
2084
First loop done...
2085
1
2084
2084
First loop done...
2085
1
2084
2084
First loop done...
2085
1
2084
2084
First loop done...
2085
1
2084
2084
First loop done...
2085
1
2084
2084
First loop done...
2085
1
2084
2084
First loop done...
2085
1
2084
2084
First loop done...
2085
1
2084
2084
1
Methane
First loop done...
2090
1
2089
2089
First loop done...
2090
1
2089
2089
First loop done...
2090
1
2089
2089
First loop done...
2090
1
2089
2089
First loop done...
2090
1
2089
2089
First loop done...
2090
1
2089
2089
First loop done...
2090
1
2089
2089
First loop done...
2090
1
2089
2089
First loop done...
2090
1
2089
2089
1
Methane
First loop done...
2095
1
2094
2094
First loop done...
2095
1
2094
2094
First loop done...
2095
1
2094
2094
First loop done...
2095
1
2094
2094
First loop done...
2095
1
2094
2094
First loop done...
2095
1
2094
2094
First loop done...
2095
1
2094
2094
First loop done...
2095
1
2094
2094
First loop done...
2095
1
2094
2094
1
Methane
First loop done...
2100
1
2099
2099
First loop done...
2100
1
2099
2099
First loop done...
2100
1
2099
2099
First loop done...
2100
1
2099
2099
First loop done...
2100
1
2099
2099
First loop done...
2100
1
2099
2099
First loop done...
2100
1
2099
2099
First loop done...
2100
1
2099
2099
First loop done...
2100
1
2099
2099
1
Methane
First loop done...
2105
1
2104
2104
First loop done...
2105
1
2104
2104
First loop done...
2105
1
2104
2104
First loop done...
2105
1
2104
2104
First loop done...
2105
1
2104
2104
First loop done...
2105
1
2104
2104
First loop done...
2105
1
2104
2104
First loop done...
2105
1
2104
2104
First loop done...
2105
1
2104
2104
1
Methane
First loop done...
2110
1
2109
2109
First loop done...
2110
1
2109
2109
First loop done...
2110
1
2109
2109
First loop done...
2110
1
2109
2109
First loop done...
2110
1
2109
2109
First loop done...
2110
1
2109
2109
First loop done...
2110
1
2109
2109
First loop done...
2110
1
2109
2109
First loop done...
2110
1
2109
2109
1
Methane
First loop done...
2115
1
2114
2114
First loop done...
2115
1
2114
2114
First loop done...
2115
1
2114
2114
First loop done...
2115
1
2114
2114
First loop done...
2115
1
2114
2114
First loop done...
2115
1
2114
2114
First loop done...
2115
1
2114
2114
First loop done...
2115
1
2114
2114
First loop done...
2115
1
2114
2114
1
Methane
First loop done...
2120
1
2119
2119
First loop done...
2120
1
2119
2119
First loop done...
2120
1
2119
2119
First loop done...
2120
1
2119
2119
First loop done...
2120
1
2119
2119
First loop done...
2120
1
2119
2119
First loop done...
2120
1
2119
2119
First loop done...
2120
1
2119
2119
First loop done...
2120
1
2119
2119
1
Methane
First loop done...
2125
1
2124
2124
First loop done...
2125
1
2124
2124
First loop done...
2125
1
2124
2124
First loop done...
2125
1
2124
2124
First loop done...
2125
1
2124
2124
First loop done...
2125
1
2124
2124
First loop done...
2125
1
2124
2124
First loop done...
2125
1
2124
2124
First loop done...
2125
1
2124
2124
1
Methane
First loop done...
2130
1
2129
2129
First loop done...
2130
1
2129
2129
First loop done...
2130
1
2129
2129
First loop done...
2130
1
2129
2129
First loop done...
2130
1
2129
2129
First loop done...
2130
1
2129
2129
First loop done...
2130
1
2129
2129
First loop done...
2130
1
2129
2129
First loop done...
2130
1
2129
2129
1
Methane
First loop done...
2135
1
2134
2134
First loop done...
2135
1
2134
2134
First loop done...
2135
1
2134
2134
First loop done...
2135
1
2134
2134
First loop done...
2135
1
2134
2134
First loop done...
2135
1
2134
2134
First loop done...
2135
1
2134
2134
First loop done...
2135
1
2134
2134
First loop done...
2135
1
2134
2134
1
Methane
First loop done...
2140
1
2139
2139
First loop done...
2140
1
2139
2139
First loop done...
2140
1
2139
2139
First loop done...
2140
1
2139
2139
First loop done...
2140
1
2139
2139
First loop done...
2140
1
2139
2139
First loop done...
2140
1
2139
2139
First loop done...
2140
1
2139
2139
First loop done...
2140
1
2139
2139
1
Methane
First loop done...
2145
1
2144
2144
First loop done...
2145
1
2144
2144
First loop done...
2145
1
2144
2144
First loop done...
2145
1
2144
2144
First loop done...
2145
1
2144
2144
First loop done...
2145
1
2144
2144
First loop done...
2145
1
2144
2144
First loop done...
2145
1
2144
2144
First loop done...
2145
1
2144
2144
1
Methane
First loop done...
2150
1
2149
2149
First loop done...
2150
1
2149
2149
First loop done...
2150
1
2149
2149
First loop done...
2150
1
2149
2149
First loop done...
2150
1
2149
2149
First loop done...
2150
1
2149
2149
First loop done...
2150
1
2149
2149
First loop done...
2150
1
2149
2149
First loop done...
2150
1
2149
2149
1
Methane
First loop done...
2155
1
2154
2154
First loop done...
2155
1
2154
2154
First loop done...
2155
1
2154
2154
First loop done...
2155
1
2154
2154
First loop done...
2155
1
2154
2154
First loop done...
2155
1
2154
2154
First loop done...
2155
1
2154
2154
First loop done...
2155
1
2154
2154
First loop done...
2155
1
2154
2154
1
Methane
First loop done...
2160
1
2159
2159
First loop done...
2160
1
2159
2159
First loop done...
2160
1
2159
2159
First loop done...
2160
1
2159
2159
First loop done...
2160
1
2159
2159
First loop done...
2160
1
2159
2159
First loop done...
2160
1
2159
2159
First loop done...
2160
1
2159
2159
First loop done...
2160
1
2159
2159
1
Methane
First loop done...
2165
1
2164
2164
First loop done...
2165
1
2164
2164
First loop done...
2165
1
2164
2164
First loop done...
2165
1
2164
2164
First loop done...
2165
1
2164
2164
First loop done...
2165
1
2164
2164
First loop done...
2165
1
2164
2164
First loop done...
2165
1
2164
2164
First loop done...
2165
1
2164
2164
1
Methane
First loop done...
2170
1
2169
2169
First loop done...
2170
1
2169
2169
First loop done...
2170
1
2169
2169
First loop done...
2170
1
2169
2169
First loop done...
2170
1
2169
2169
First loop done...
2170
1
2169
2169
First loop done...
2170
1
2169
2169
First loop done...
2170
1
2169
2169
First loop done...
2170
1
2169
2169
1
Methane
First loop done...
2175
1
2174
2174
First loop done...
2175
1
2174
2174
First loop done...
2175
1
2174
2174
First loop done...
2175
1
2174
2174
First loop done...
2175
1
2174
2174
First loop done...
2175
1
2174
2174
First loop done...
2175
1
2174
2174
First loop done...
2175
1
2174
2174
First loop done...
2175
1
2174
2174
1
Methane
First loop done...
2180
1
2179
2179
First loop done...
2180
1
2179
2179
First loop done...
2180
1
2179
2179
First loop done...
2180
1
2179
2179
First loop done...
2180
1
2179
2179
First loop done...
2180
1
2179
2179
First loop done...
2180
1
2179
2179
First loop done...
2180
1
2179
2179
First loop done...
2180
1
2179
2179
1
Methane
First loop done...
2185
1
2184
2184
First loop done...
2185
1
2184
2184
First loop done...
2185
1
2184
2184
First loop done...
2185
1
2184
2184
First loop done...
2185
1
2184
2184
First loop done...
2185
1
2184
2184
First loop done...
2185
1
2184
2184
First loop done...
2185
1
2184
2184
First loop done...
2185
1
2184
2184
1
Methane
First loop done...
2190
1
2189
2189
First loop done...
2190
1
2189
2189
First loop done...
2190
1
2189
2189
First loop done...
2190
1
2189
2189
First loop done...
2190
1
2189
2189
First loop done...
2190
1
2189
2189
First loop done...
2190
1
2189
2189
First loop done...
2190
1
2189
2189
First loop done...
2190
1
2189
2189
1
Methane
First loop done...
2195
1
2194
2194
First loop done...
2195
1
2194
2194
First loop done...
2195
1
2194
2194
First loop done...
2195
1
2194
2194
First loop done...
2195
1
2194
2194
First loop done...
2195
1
2194
2194
First loop done...
2195
1
2194
2194
First loop done...
2195
1
2194
2194
First loop done...
2195
1
2194
2194
1
Methane
First loop done...
2200
1
2199
2199
First loop done...
2200
1
2199
2199
First loop done...
2200
1
2199
2199
First loop done...
2200
1
2199
2199
First loop done...
2200
1
2199
2199
First loop done...
2200
1
2199
2199
First loop done...
2200
1
2199
2199
First loop done...
2200
1
2199
2199
First loop done...
2200
1
2199
2199
1
Methane
First loop done...
2205
1
2204
2204
First loop done...
2205
1
2204
2204
First loop done...
2205
1
2204
2204
First loop done...
2205
1
2204
2204
First loop done...
2205
1
2204
2204
First loop done...
2205
1
2204
2204
First loop done...
2205
1
2204
2204
First loop done...
2205
1
2204
2204
First loop done...
2205
1
2204
2204
1
Methane
First loop done...
2210
1
2209
2209
First loop done...
2210
1
2209
2209
First loop done...
2210
1
2209
2209
First loop done...
2210
1
2209
2209
First loop done...
2210
1
2209
2209
First loop done...
2210
1
2209
2209
First loop done...
2210
1
2209
2209
First loop done...
2210
1
2209
2209
First loop done...
2210
1
2209
2209
1
Methane
First loop done...
2215
1
2214
2214
First loop done...
2215
1
2214
2214
First loop done...
2215
1
2214
2214
First loop done...
2215
1
2214
2214
First loop done...
2215
1
2214
2214
First loop done...
2215
1
2214
2214
First loop done...
2215
1
2214
2214
First loop done...
2215
1
2214
2214
First loop done...
2215
1
2214
2214
1
Methane
First loop done...
2220
1
2219
2219
First loop done...
2220
1
2219
2219
First loop done...
2220
1
2219
2219
First loop done...
2220
1
2219
2219
First loop done...
2220
1
2219
2219
First loop done...
2220
1
2219
2219
First loop done...
2220
1
2219
2219
First loop done...
2220
1
2219
2219
First loop done...
2220
1
2219
2219
1
Methane
First loop done...
2225
1
2224
2224
First loop done...
2225
1
2224
2224
First loop done...
2225
1
2224
2224
First loop done...
2225
1
2224
2224
First loop done...
2225
1
2224
2224
First loop done...
2225
1
2224
2224
First loop done...
2225
1
2224
2224
First loop done...
2225
1
2224
2224
First loop done...
2225
1
2224
2224
1
Methane
First loop done...
2230
1
2229
2229
First loop done...
2230
1
2229
2229
First loop done...
2230
1
2229
2229
First loop done...
2230
1
2229
2229
First loop done...
2230
1
2229
2229
First loop done...
2230
1
2229
2229
First loop done...
2230
1
2229
2229
First loop done...
2230
1
2229
2229
First loop done...
2230
1
2229
2229
1
Methane
First loop done...
2235
1
2234
2234
First loop done...
2235
1
2234
2234
First loop done...
2235
1
2234
2234
First loop done...
2235
1
2234
2234
First loop done...
2235
1
2234
2234
First loop done...
2235
1
2234
2234
First loop done...
2235
1
2234
2234
First loop done...
2235
1
2234
2234
First loop done...
2235
1
2234
2234
1
Methane
First loop done...
2240
1
2239
2239
First loop done...
2240
1
2239
2239
First loop done...
2240
1
2239
2239
First loop done...
2240
1
2239
2239
First loop done...
2240
1
2239
2239
First loop done...
2240
1
2239
2239
First loop done...
2240
1
2239
2239
First loop done...
2240
1
2239
2239
First loop done...
2240
1
2239
2239
1
Methane
First loop done...
2245
1
2244
2244
First loop done...
2245
1
2244
2244
First loop done...
2245
1
2244
2244
First loop done...
2245
1
2244
2244
First loop done...
2245
1
2244
2244
First loop done...
2245
1
2244
2244
First loop done...
2245
1
2244
2244
First loop done...
2245
1
2244
2244
First loop done...
2245
1
2244
2244
1
Methane
First loop done...
2250
1
2249
2249
First loop done...
2250
1
2249
2249
First loop done...
2250
1
2249
2249
First loop done...
2250
1
2249
2249
First loop done...
2250
1
2249
2249
First loop done...
2250
1
2249
2249
First loop done...
2250
1
2249
2249
First loop done...
2250
1
2249
2249
First loop done...
2250
1
2249
2249
1
Methane
First loop done...
2255
1
2254
2254
First loop done...
2255
1
2254
2254
First loop done...
2255
1
2254
2254
First loop done...
2255
1
2254
2254
First loop done...
2255
1
2254
2254
First loop done...
2255
1
2254
2254
First loop done...
2255
1
2254
2254
First loop done...
2255
1
2254
2254
First loop done...
2255
1
2254
2254
1
Methane
First loop done...
2260
1
2259
2259
First loop done...
2260
1
2259
2259
First loop done...
2260
1
2259
2259
First loop done...
2260
1
2259
2259
First loop done...
2260
1
2259
2259
First loop done...
2260
1
2259
2259
First loop done...
2260
1
2259
2259
First loop done...
2260
1
2259
2259
First loop done...
2260
1
2259
2259
1
Methane
First loop done...
2265
1
2264
2264
First loop done...
2265
1
2264
2264
First loop done...
2265
1
2264
2264
First loop done...
2265
1
2264
2264
First loop done...
2265
1
2264
2264
First loop done...
2265
1
2264
2264
First loop done...
2265
1
2264
2264
First loop done...
2265
1
2264
2264
First loop done...
2265
1
2264
2264
1
Methane
First loop done...
2270
1
2269
2269
First loop done...
2270
1
2269
2269
First loop done...
2270
1
2269
2269
First loop done...
2270
1
2269
2269
First loop done...
2270
1
2269
2269
First loop done...
2270
1
2269
2269
First loop done...
2270
1
2269
2269
First loop done...
2270
1
2269
2269
First loop done...
2270
1
2269
2269
1
Methane
First loop done...
2275
1
2274
2274
First loop done...
2275
1
2274
2274
First loop done...
2275
1
2274
2274
First loop done...
2275
1
2274
2274
First loop done...
2275
1
2274
2274
First loop done...
2275
1
2274
2274
First loop done...
2275
1
2274
2274
First loop done...
2275
1
2274
2274
First loop done...
2275
1
2274
2274
1
Methane
First loop done...
2280
1
2279
2279
First loop done...
2280
1
2279
2279
First loop done...
2280
1
2279
2279
First loop done...
2280
1
2279
2279
First loop done...
2280
1
2279
2279
First loop done...
2280
1
2279
2279
First loop done...
2280
1
2279
2279
First loop done...
2280
1
2279
2279
First loop done...
2280
1
2279
2279
1
Methane
First loop done...
2285
1
2284
2284
First loop done...
2285
1
2284
2284
First loop done...
2285
1
2284
2284
First loop done...
2285
1
2284
2284
First loop done...
2285
1
2284
2284
First loop done...
2285
1
2284
2284
First loop done...
2285
1
2284
2284
First loop done...
2285
1
2284
2284
First loop done...
2285
1
2284
2284
1
Methane
First loop done...
2290
1
2289
2289
First loop done...
2290
1
2289
2289
First loop done...
2290
1
2289
2289
First loop done...
2290
1
2289
2289
First loop done...
2290
1
2289
2289
First loop done...
2290
1
2289
2289
First loop done...
2290
1
2289
2289
First loop done...
2290
1
2289
2289
First loop done...
2290
1
2289
2289
1
Methane
First loop done...
2295
1
2294
2294
First loop done...
2295
1
2294
2294
First loop done...
2295
1
2294
2294
First loop done...
2295
1
2294
2294
First loop done...
2295
1
2294
2294
First loop done...
2295
1
2294
2294
First loop done...
2295
1
2294
2294
First loop done...
2295
1
2294
2294
First loop done...
2295
1
2294
2294
1
Methane
First loop done...
2300
1
2299
2299
First loop done...
2300
1
2299
2299
First loop done...
2300
1
2299
2299
First loop done...
2300
1
2299
2299
First loop done...
2300
1
2299
2299
First loop done...
2300
1
2299
2299
First loop done...
2300
1
2299
2299
First loop done...
2300
1
2299
2299
First loop done...
2300
1
2299
2299
1
Methane
First loop done...
2305
1
2304
2304
First loop done...
2305
1
2304
2304
First loop done...
2305
1
2304
2304
First loop done...
2305
1
2304
2304
First loop done...
2305
1
2304
2304
First loop done...
2305
1
2304
2304
First loop done...
2305
1
2304
2304
First loop done...
2305
1
2304
2304
First loop done...
2305
1
2304
2304
1
Methane
First loop done...
2310
1
2309
2309
First loop done...
2310
1
2309
2309
First loop done...
2310
1
2309
2309
First loop done...
2310
1
2309
2309
First loop done...
2310
1
2309
2309
First loop done...
2310
1
2309
2309
First loop done...
2310
1
2309
2309
First loop done...
2310
1
2309
2309
First loop done...
2310
1
2309
2309
1
Methane
First loop done...
2315
1
2314
2314
First loop done...
2315
1
2314
2314
First loop done...
2315
1
2314
2314
First loop done...
2315
1
2314
2314
First loop done...
2315
1
2314
2314
First loop done...
2315
1
2314
2314
First loop done...
2315
1
2314
2314
First loop done...
2315
1
2314
2314
First loop done...
2315
1
2314
2314
1
Methane
First loop done...
2320
1
2319
2319
First loop done...
2320
1
2319
2319
First loop done...
2320
1
2319
2319
First loop done...
2320
1
2319
2319
First loop done...
2320
1
2319
2319
First loop done...
2320
1
2319
2319
First loop done...
2320
1
2319
2319
First loop done...
2320
1
2319
2319
First loop done...
2320
1
2319
2319
1
Methane
First loop done...
2325
1
2324
2324
First loop done...
2325
1
2324
2324
First loop done...
2325
1
2324
2324
First loop done...
2325
1
2324
2324
First loop done...
2325
1
2324
2324
First loop done...
2325
1
2324
2324
First loop done...
2325
1
2324
2324
First loop done...
2325
1
2324
2324
First loop done...
2325
1
2324
2324
1
Methane
First loop done...
2330
1
2329
2329
First loop done...
2330
1
2329
2329
First loop done...
2330
1
2329
2329
First loop done...
2330
1
2329
2329
First loop done...
2330
1
2329
2329
First loop done...
2330
1
2329
2329
First loop done...
2330
1
2329
2329
First loop done...
2330
1
2329
2329
First loop done...
2330
1
2329
2329
1
Methane
First loop done...
2335
1
2334
2334
First loop done...
2335
1
2334
2334
First loop done...
2335
1
2334
2334
First loop done...
2335
1
2334
2334
First loop done...
2335
1
2334
2334
First loop done...
2335
1
2334
2334
First loop done...
2335
1
2334
2334
First loop done...
2335
1
2334
2334
First loop done...
2335
1
2334
2334
1
Methane
First loop done...
2340
1
2339
2339
First loop done...
2340
1
2339
2339
First loop done...
2340
1
2339
2339
First loop done...
2340
1
2339
2339
First loop done...
2340
1
2339
2339
First loop done...
2340
1
2339
2339
First loop done...
2340
1
2339
2339
First loop done...
2340
1
2339
2339
First loop done...
2340
1
2339
2339
1
Methane
First loop done...
2345
1
2344
2344
First loop done...
2345
1
2344
2344
First loop done...
2345
1
2344
2344
First loop done...
2345
1
2344
2344
First loop done...
2345
1
2344
2344
First loop done...
2345
1
2344
2344
First loop done...
2345
1
2344
2344
First loop done...
2345
1
2344
2344
First loop done...
2345
1
2344
2344
1
Methane
First loop done...
2350
1
2349
2349
First loop done...
2350
1
2349
2349
First loop done...
2350
1
2349
2349
First loop done...
2350
1
2349
2349
First loop done...
2350
1
2349
2349
First loop done...
2350
1
2349
2349
First loop done...
2350
1
2349
2349
First loop done...
2350
1
2349
2349
First loop done...
2350
1
2349
2349
1
Methane
First loop done...
2355
1
2354
2354
First loop done...
2355
1
2354
2354
First loop done...
2355
1
2354
2354
First loop done...
2355
1
2354
2354
First loop done...
2355
1
2354
2354
First loop done...
2355
1
2354
2354
First loop done...
2355
1
2354
2354
First loop done...
2355
1
2354
2354
First loop done...
2355
1
2354
2354
1
Methane
First loop done...
2360
1
2359
2359
First loop done...
2360
1
2359
2359
First loop done...
2360
1
2359
2359
First loop done...
2360
1
2359
2359
First loop done...
2360
1
2359
2359
First loop done...
2360
1
2359
2359
First loop done...
2360
1
2359
2359
First loop done...
2360
1
2359
2359
First loop done...
2360
1
2359
2359
1
Methane
First loop done...
2365
1
2364
2364
First loop done...
2365
1
2364
2364
First loop done...
2365
1
2364
2364
First loop done...
2365
1
2364
2364
First loop done...
2365
1
2364
2364
First loop done...
2365
1
2364
2364
First loop done...
2365
1
2364
2364
First loop done...
2365
1
2364
2364
First loop done...
2365
1
2364
2364
1
Methane
First loop done...
2370
1
2369
2369
First loop done...
2370
1
2369
2369
First loop done...
2370
1
2369
2369
First loop done...
2370
1
2369
2369
First loop done...
2370
1
2369
2369
First loop done...
2370
1
2369
2369
First loop done...
2370
1
2369
2369
First loop done...
2370
1
2369
2369
First loop done...
2370
1
2369
2369
1
Methane
First loop done...
2375
1
2374
2374
First loop done...
2375
1
2374
2374
First loop done...
2375
1
2374
2374
First loop done...
2375
1
2374
2374
First loop done...
2375
1
2374
2374
First loop done...
2375
1
2374
2374
First loop done...
2375
1
2374
2374
First loop done...
2375
1
2374
2374
First loop done...
2375
1
2374
2374
1
Methane
First loop done...
2380
1
2379
2379
First loop done...
2380
1
2379
2379
First loop done...
2380
1
2379
2379
First loop done...
2380
1
2379
2379
First loop done...
2380
1
2379
2379
First loop done...
2380
1
2379
2379
First loop done...
2380
1
2379
2379
First loop done...
2380
1
2379
2379
First loop done...
2380
1
2379
2379
1
Methane
First loop done...
2385
1
2384
2384
First loop done...
2385
1
2384
2384
First loop done...
2385
1
2384
2384
First loop done...
2385
1
2384
2384
First loop done...
2385
1
2384
2384
First loop done...
2385
1
2384
2384
First loop done...
2385
1
2384
2384
First loop done...
2385
1
2384
2384
First loop done...
2385
1
2384
2384
1
Methane
First loop done...
2390
1
2389
2389
First loop done...
2390
1
2389
2389
First loop done...
2390
1
2389
2389
First loop done...
2390
1
2389
2389
First loop done...
2390
1
2389
2389
First loop done...
2390
1
2389
2389
First loop done...
2390
1
2389
2389
First loop done...
2390
1
2389
2389
First loop done...
2390
1
2389
2389
1
Methane
First loop done...
2395
1
2394
2394
First loop done...
2395
1
2394
2394
First loop done...
2395
1
2394
2394
First loop done...
2395
1
2394
2394
First loop done...
2395
1
2394
2394
First loop done...
2395
1
2394
2394
First loop done...
2395
1
2394
2394
First loop done...
2395
1
2394
2394
First loop done...
2395
1
2394
2394
1
Methane
First loop done...
2400
1
2399
2399
First loop done...
2400
1
2399
2399
First loop done...
2400
1
2399
2399
First loop done...
2400
1
2399
2399
First loop done...
2400
1
2399
2399
First loop done...
2400
1
2399
2399
First loop done...
2400
1
2399
2399
First loop done...
2400
1
2399
2399
First loop done...
2400
1
2399
2399
1
Methane
First loop done...
2405
1
2404
2404
First loop done...
2405
1
2404
2404
First loop done...
2405
1
2404
2404
First loop done...
2405
1
2404
2404
First loop done...
2405
1
2404
2404
First loop done...
2405
1
2404
2404
First loop done...
2405
1
2404
2404
First loop done...
2405
1
2404
2404
First loop done...
2405
1
2404
2404
1
Methane
First loop done...
2410
1
2409
2409
First loop done...
2410
1
2409
2409
First loop done...
2410
1
2409
2409
First loop done...
2410
1
2409
2409
First loop done...
2410
1
2409
2409
First loop done...
2410
1
2409
2409
First loop done...
2410
1
2409
2409
First loop done...
2410
1
2409
2409
First loop done...
2410
1
2409
2409
1
Methane
First loop done...
2415
1
2414
2414
First loop done...
2415
1
2414
2414
First loop done...
2415
1
2414
2414
First loop done...
2415
1
2414
2414
First loop done...
2415
1
2414
2414
First loop done...
2415
1
2414
2414
First loop done...
2415
1
2414
2414
First loop done...
2415
1
2414
2414
First loop done...
2415
1
2414
2414
1
Methane
First loop done...
2420
1
2419
2419
First loop done...
2420
1
2419
2419
First loop done...
2420
1
2419
2419
First loop done...
2420
1
2419
2419
First loop done...
2420
1
2419
2419
First loop done...
2420
1
2419
2419
First loop done...
2420
1
2419
2419
First loop done...
2420
1
2419
2419
First loop done...
2420
1
2419
2419
1
Methane
First loop done...
2425
1
2424
2424
First loop done...
2425
1
2424
2424
First loop done...
2425
1
2424
2424
First loop done...
2425
1
2424
2424
First loop done...
2425
1
2424
2424
First loop done...
2425
1
2424
2424
First loop done...
2425
1
2424
2424
First loop done...
2425
1
2424
2424
First loop done...
2425
1
2424
2424
1
Methane
First loop done...
2430
1
2429
2429
First loop done...
2430
1
2429
2429
First loop done...
2430
1
2429
2429
First loop done...
2430
1
2429
2429
First loop done...
2430
1
2429
2429
First loop done...
2430
1
2429
2429
First loop done...
2430
1
2429
2429
First loop done...
2430
1
2429
2429
First loop done...
2430
1
2429
2429
1
Methane
First loop done...
2435
1
2434
2434
First loop done...
2435
1
2434
2434
First loop done...
2435
1
2434
2434
First loop done...
2435
1
2434
2434
First loop done...
2435
1
2434
2434
First loop done...
2435
1
2434
2434
First loop done...
2435
1
2434
2434
First loop done...
2435
1
2434
2434
First loop done...
2435
1
2434
2434
1
Methane
First loop done...
2440
1
2439
2439
First loop done...
2440
1
2439
2439
First loop done...
2440
1
2439
2439
First loop done...
2440
1
2439
2439
First loop done...
2440
1
2439
2439
First loop done...
2440
1
2439
2439
First loop done...
2440
1
2439
2439
First loop done...
2440
1
2439
2439
First loop done...
2440
1
2439
2439
1
Methane
First loop done...
2445
1
2444
2444
First loop done...
2445
1
2444
2444
First loop done...
2445
1
2444
2444
First loop done...
2445
1
2444
2444
First loop done...
2445
1
2444
2444
First loop done...
2445
1
2444
2444
First loop done...
2445
1
2444
2444
First loop done...
2445
1
2444
2444
First loop done...
2445
1
2444
2444
1
Methane
First loop done...
2450
1
2449
2449
First loop done...
2450
1
2449
2449
First loop done...
2450
1
2449
2449
First loop done...
2450
1
2449
2449
First loop done...
2450
1
2449
2449
First loop done...
2450
1
2449
2449
First loop done...
2450
1
2449
2449
First loop done...
2450
1
2449
2449
First loop done...
2450
1
2449
2449
1
Methane
First loop done...
2455
1
2454
2454
First loop done...
2455
1
2454
2454
First loop done...
2455
1
2454
2454
First loop done...
2455
1
2454
2454
First loop done...
2455
1
2454
2454
First loop done...
2455
1
2454
2454
First loop done...
2455
1
2454
2454
First loop done...
2455
1
2454
2454
First loop done...
2455
1
2454
2454
1
Methane
First loop done...
2460
1
2459
2459
First loop done...
2460
1
2459
2459
First loop done...
2460
1
2459
2459
First loop done...
2460
1
2459
2459
First loop done...
2460
1
2459
2459
First loop done...
2460
1
2459
2459
First loop done...
2460
1
2459
2459
First loop done...
2460
1
2459
2459
First loop done...
2460
1
2459
2459
1
Methane
First loop done...
2465
1
2464
2464
First loop done...
2465
1
2464
2464
First loop done...
2465
1
2464
2464
First loop done...
2465
1
2464
2464
First loop done...
2465
1
2464
2464
First loop done...
2465
1
2464
2464
First loop done...
2465
1
2464
2464
First loop done...
2465
1
2464
2464
First loop done...
2465
1
2464
2464
1
Methane
First loop done...
2470
1
2469
2469
First loop done...
2470
1
2469
2469
First loop done...
2470
1
2469
2469
First loop done...
2470
1
2469
2469
First loop done...
2470
1
2469
2469
First loop done...
2470
1
2469
2469
First loop done...
2470
1
2469
2469
First loop done...
2470
1
2469
2469
First loop done...
2470
1
2469
2469
1
Methane
First loop done...
2475
1
2474
2474
First loop done...
2475
1
2474
2474
First loop done...
2475
1
2474
2474
First loop done...
2475
1
2474
2474
First loop done...
2475
1
2474
2474
First loop done...
2475
1
2474
2474
First loop done...
2475
1
2474
2474
First loop done...
2475
1
2474
2474
First loop done...
2475
1
2474
2474
1
Methane
First loop done...
2480
1
2479
2479
First loop done...
2480
1
2479
2479
First loop done...
2480
1
2479
2479
First loop done...
2480
1
2479
2479
First loop done...
2480
1
2479
2479
First loop done...
2480
1
2479
2479
First loop done...
2480
1
2479
2479
First loop done...
2480
1
2479
2479
First loop done...
2480
1
2479
2479
1
Methane
First loop done...
2485
1
2484
2484
First loop done...
2485
1
2484
2484
First loop done...
2485
1
2484
2484
First loop done...
2485
1
2484
2484
First loop done...
2485
1
2484
2484
First loop done...
2485
1
2484
2484
First loop done...
2485
1
2484
2484
First loop done...
2485
1
2484
2484
First loop done...
2485
1
2484
2484
1
Methane
First loop done...
2490
1
2489
2489
First loop done...
2490
1
2489
2489
First loop done...
2490
1
2489
2489
First loop done...
2490
1
2489
2489
First loop done...
2490
1
2489
2489
First loop done...
2490
1
2489
2489
First loop done...
2490
1
2489
2489
First loop done...
2490
1
2489
2489
First loop done...
2490
1
2489
2489
1
Methane
First loop done...
2495
1
2494
2494
First loop done...
2495
1
2494
2494
First loop done...
2495
1
2494
2494
First loop done...
2495
1
2494
2494
First loop done...
2495
1
2494
2494
First loop done...
2495
1
2494
2494
First loop done...
2495
1
2494
2494
First loop done...
2495
1
2494
2494
First loop done...
2495
1
2494
2494
1
Methane
First loop done...
2500
1
2499
2499
First loop done...
2500
1
2499
2499
First loop done...
2500
1
2499
2499
First loop done...
2500
1
2499
2499
First loop done...
2500
1
2499
2499
First loop done...
2500
1
2499
2499
First loop done...
2500
1
2499
2499
First loop done...
2500
1
2499
2499
First loop done...
2500
1
2499
2499
1
Methane
First loop done...
2505
1
2504
2504
First loop done...
2505
1
2504
2504
First loop done...
2505
1
2504
2504
First loop done...
2505
1
2504
2504
First loop done...
2505
1
2504
2504
First loop done...
2505
1
2504
2504
First loop done...
2505
1
2504
2504
First loop done...
2505
1
2504
2504
First loop done...
2505
1
2504
2504
1
Methane
First loop done...
2510
1
2509
2509
First loop done...
2510
1
2509
2509
First loop done...
2510
1
2509
2509
First loop done...
2510
1
2509
2509
First loop done...
2510
1
2509
2509
First loop done...
2510
1
2509
2509
First loop done...
2510
1
2509
2509
First loop done...
2510
1
2509
2509
First loop done...
2510
1
2509
2509
1
Methane
First loop done...
2515
1
2514
2514
First loop done...
2515
1
2514
2514
First loop done...
2515
1
2514
2514
First loop done...
2515
1
2514
2514
First loop done...
2515
1
2514
2514
First loop done...
2515
1
2514
2514
First loop done...
2515
1
2514
2514
First loop done...
2515
1
2514
2514
First loop done...
2515
1
2514
2514
1
Methane
First loop done...
2520
1
2519
2519
First loop done...
2520
1
2519
2519
First loop done...
2520
1
2519
2519
First loop done...
2520
1
2519
2519
First loop done...
2520
1
2519
2519
First loop done...
2520
1
2519
2519
First loop done...
2520
1
2519
2519
First loop done...
2520
1
2519
2519
First loop done...
2520
1
2519
2519
1
Methane
First loop done...
2525
1
2524
2524
First loop done...
2525
1
2524
2524
First loop done...
2525
1
2524
2524
First loop done...
2525
1
2524
2524
First loop done...
2525
1
2524
2524
First loop done...
2525
1
2524
2524
First loop done...
2525
1
2524
2524
First loop done...
2525
1
2524
2524
First loop done...
2525
1
2524
2524
1
Methane
First loop done...
2530
1
2529
2529
First loop done...
2530
1
2529
2529
First loop done...
2530
1
2529
2529
First loop done...
2530
1
2529
2529
First loop done...
2530
1
2529
2529
First loop done...
2530
1
2529
2529
First loop done...
2530
1
2529
2529
First loop done...
2530
1
2529
2529
First loop done...
2530
1
2529
2529
1
Methane
First loop done...
2535
1
2534
2534
First loop done...
2535
1
2534
2534
First loop done...
2535
1
2534
2534
First loop done...
2535
1
2534
2534
First loop done...
2535
1
2534
2534
First loop done...
2535
1
2534
2534
First loop done...
2535
1
2534
2534
First loop done...
2535
1
2534
2534
First loop done...
2535
1
2534
2534
1
Methane
First loop done...
2540
1
2539
2539
First loop done...
2540
1
2539
2539
First loop done...
2540
1
2539
2539
First loop done...
2540
1
2539
2539
First loop done...
2540
1
2539
2539
First loop done...
2540
1
2539
2539
First loop done...
2540
1
2539
2539
First loop done...
2540
1
2539
2539
First loop done...
2540
1
2539
2539
1
Methane
First loop done...
2545
1
2544
2544
First loop done...
2545
1
2544
2544
First loop done...
2545
1
2544
2544
First loop done...
2545
1
2544
2544
First loop done...
2545
1
2544
2544
First loop done...
2545
1
2544
2544
First loop done...
2545
1
2544
2544
First loop done...
2545
1
2544
2544
First loop done...
2545
1
2544
2544
1
Methane
First loop done...
2550
1
2549
2549
First loop done...
2550
1
2549
2549
First loop done...
2550
1
2549
2549
First loop done...
2550
1
2549
2549
First loop done...
2550
1
2549
2549
First loop done...
2550
1
2549
2549
First loop done...
2550
1
2549
2549
First loop done...
2550
1
2549
2549
First loop done...
2550
1
2549
2549
1
Methane
First loop done...
2555
1
2554
2554
First loop done...
2555
1
2554
2554
First loop done...
2555
1
2554
2554
First loop done...
2555
1
2554
2554
First loop done...
2555
1
2554
2554
First loop done...
2555
1
2554
2554
First loop done...
2555
1
2554
2554
First loop done...
2555
1
2554
2554
First loop done...
2555
1
2554
2554
1
Methane
First loop done...
2560
1
2559
2559
First loop done...
2560
1
2559
2559
First loop done...
2560
1
2559
2559
First loop done...
2560
1
2559
2559
First loop done...
2560
1
2559
2559
First loop done...
2560
1
2559
2559
First loop done...
2560
1
2559
2559
First loop done...
2560
1
2559
2559
First loop done...
2560
1
2559
2559
1
Methane
First loop done...
2565
1
2564
2564
First loop done...
2565
1
2564
2564
First loop done...
2565
1
2564
2564
First loop done...
2565
1
2564
2564
First loop done...
2565
1
2564
2564
First loop done...
2565
1
2564
2564
First loop done...
2565
1
2564
2564
First loop done...
2565
1
2564
2564
First loop done...
2565
1
2564
2564
1
Methane
First loop done...
2570
1
2569
2569
First loop done...
2570
1
2569
2569
First loop done...
2570
1
2569
2569
First loop done...
2570
1
2569
2569
First loop done...
2570
1
2569
2569
First loop done...
2570
1
2569
2569
First loop done...
2570
1
2569
2569
First loop done...
2570
1
2569
2569
First loop done...
2570
1
2569
2569
1
Methane
First loop done...
2575
1
2574
2574
First loop done...
2575
1
2574
2574
First loop done...
2575
1
2574
2574
First loop done...
2575
1
2574
2574
First loop done...
2575
1
2574
2574
First loop done...
2575
1
2574
2574
First loop done...
2575
1
2574
2574
First loop done...
2575
1
2574
2574
First loop done...
2575
1
2574
2574
1
Methane
First loop done...
2580
1
2579
2579
First loop done...
2580
1
2579
2579
First loop done...
2580
1
2579
2579
First loop done...
2580
1
2579
2579
First loop done...
2580
1
2579
2579
First loop done...
2580
1
2579
2579
First loop done...
2580
1
2579
2579
First loop done...
2580
1
2579
2579
First loop done...
2580
1
2579
2579
1
Methane
First loop done...
2585
1
2584
2584
First loop done...
2585
1
2584
2584
First loop done...
2585
1
2584
2584
First loop done...
2585
1
2584
2584
First loop done...
2585
1
2584
2584
First loop done...
2585
1
2584
2584
First loop done...
2585
1
2584
2584
First loop done...
2585
1
2584
2584
First loop done...
2585
1
2584
2584
1
Methane
First loop done...
2590
1
2589
2589
First loop done...
2590
1
2589
2589
First loop done...
2590
1
2589
2589
First loop done...
2590
1
2589
2589
First loop done...
2590
1
2589
2589
First loop done...
2590
1
2589
2589
First loop done...
2590
1
2589
2589
First loop done...
2590
1
2589
2589
First loop done...
2590
1
2589
2589
1
Methane
First loop done...
2595
1
2594
2594
First loop done...
2595
1
2594
2594
First loop done...
2595
1
2594
2594
First loop done...
2595
1
2594
2594
First loop done...
2595
1
2594
2594
First loop done...
2595
1
2594
2594
First loop done...
2595
1
2594
2594
First loop done...
2595
1
2594
2594
First loop done...
2595
1
2594
2594
1
Methane
First loop done...
2600
1
2599
2599
First loop done...
2600
1
2599
2599
First loop done...
2600
1
2599
2599
First loop done...
2600
1
2599
2599
First loop done...
2600
1
2599
2599
First loop done...
2600
1
2599
2599
First loop done...
2600
1
2599
2599
First loop done...
2600
1
2599
2599
First loop done...
2600
1
2599
2599
1
Methane
First loop done...
2605
1
2604
2604
First loop done...
2605
1
2604
2604
First loop done...
2605
1
2604
2604
First loop done...
2605
1
2604
2604
First loop done...
2605
1
2604
2604
First loop done...
2605
1
2604
2604
First loop done...
2605
1
2604
2604
First loop done...
2605
1
2604
2604
First loop done...
2605
1
2604
2604
1
Methane
First loop done...
2610
1
2609
2609
First loop done...
2610
1
2609
2609
First loop done...
2610
1
2609
2609
First loop done...
2610
1
2609
2609
First loop done...
2610
1
2609
2609
First loop done...
2610
1
2609
2609
First loop done...
2610
1
2609
2609
First loop done...
2610
1
2609
2609
First loop done...
2610
1
2609
2609
1
Methane
First loop done...
2615
1
2614
2614
First loop done...
2615
1
2614
2614
First loop done...
2615
1
2614
2614
First loop done...
2615
1
2614
2614
First loop done...
2615
1
2614
2614
First loop done...
2615
1
2614
2614
First loop done...
2615
1
2614
2614
First loop done...
2615
1
2614
2614
First loop done...
2615
1
2614
2614
1
Methane
First loop done...
2620
1
2619
2619
First loop done...
2620
1
2619
2619
First loop done...
2620
1
2619
2619
First loop done...
2620
1
2619
2619
First loop done...
2620
1
2619
2619
First loop done...
2620
1
2619
2619
First loop done...
2620
1
2619
2619
First loop done...
2620
1
2619
2619
First loop done...
2620
1
2619
2619
1
Methane
First loop done...
2625
1
2624
2624
First loop done...
2625
1
2624
2624
First loop done...
2625
1
2624
2624
First loop done...
2625
1
2624
2624
First loop done...
2625
1
2624
2624
First loop done...
2625
1
2624
2624
First loop done...
2625
1
2624
2624
First loop done...
2625
1
2624
2624
First loop done...
2625
1
2624
2624
1
Methane
First loop done...
2630
1
2629
2629
First loop done...
2630
1
2629
2629
First loop done...
2630
1
2629
2629
First loop done...
2630
1
2629
2629
First loop done...
2630
1
2629
2629
First loop done...
2630
1
2629
2629
First loop done...
2630
1
2629
2629
First loop done...
2630
1
2629
2629
First loop done...
2630
1
2629
2629
1
Methane
First loop done...
2635
1
2634
2634
First loop done...
2635
1
2634
2634
First loop done...
2635
1
2634
2634
First loop done...
2635
1
2634
2634
First loop done...
2635
1
2634
2634
First loop done...
2635
1
2634
2634
First loop done...
2635
1
2634
2634
First loop done...
2635
1
2634
2634
First loop done...
2635
1
2634
2634
1
Methane
First loop done...
2640
1
2639
2639
First loop done...
2640
1
2639
2639
First loop done...
2640
1
2639
2639
First loop done...
2640
1
2639
2639
First loop done...
2640
1
2639
2639
First loop done...
2640
1
2639
2639
First loop done...
2640
1
2639
2639
First loop done...
2640
1
2639
2639
First loop done...
2640
1
2639
2639
1
Methane
First loop done...
2645
1
2644
2644
First loop done...
2645
1
2644
2644
First loop done...
2645
1
2644
2644
First loop done...
2645
1
2644
2644
First loop done...
2645
1
2644
2644
First loop done...
2645
1
2644
2644
First loop done...
2645
1
2644
2644
First loop done...
2645
1
2644
2644
First loop done...
2645
1
2644
2644
1
Methane
First loop done...
2650
1
2649
2649
First loop done...
2650
1
2649
2649
First loop done...
2650
1
2649
2649
First loop done...
2650
1
2649
2649
First loop done...
2650
1
2649
2649
First loop done...
2650
1
2649
2649
First loop done...
2650
1
2649
2649
First loop done...
2650
1
2649
2649
First loop done...
2650
1
2649
2649
1
Methane
First loop done...
2655
1
2654
2654
First loop done...
2655
1
2654
2654
First loop done...
2655
1
2654
2654
First loop done...
2655
1
2654
2654
First loop done...
2655
1
2654
2654
First loop done...
2655
1
2654
2654
First loop done...
2655
1
2654
2654
First loop done...
2655
1
2654
2654
First loop done...
2655
1
2654
2654
1
Methane
First loop done...
2660
1
2659
2659
First loop done...
2660
1
2659
2659
First loop done...
2660
1
2659
2659
First loop done...
2660
1
2659
2659
First loop done...
2660
1
2659
2659
First loop done...
2660
1
2659
2659
First loop done...
2660
1
2659
2659
First loop done...
2660
1
2659
2659
First loop done...
2660
1
2659
2659
1
Methane
First loop done...
2665
1
2664
2664
First loop done...
2665
1
2664
2664
First loop done...
2665
1
2664
2664
First loop done...
2665
1
2664
2664
First loop done...
2665
1
2664
2664
First loop done...
2665
1
2664
2664
First loop done...
2665
1
2664
2664
First loop done...
2665
1
2664
2664
First loop done...
2665
1
2664
2664
1
Methane
First loop done...
2670
1
2669
2669
First loop done...
2670
1
2669
2669
First loop done...
2670
1
2669
2669
First loop done...
2670
1
2669
2669
First loop done...
2670
1
2669
2669
First loop done...
2670
1
2669
2669
First loop done...
2670
1
2669
2669
First loop done...
2670
1
2669
2669
First loop done...
2670
1
2669
2669
1
Methane
First loop done...
2675
1
2674
2674
First loop done...
2675
1
2674
2674
First loop done...
2675
1
2674
2674
First loop done...
2675
1
2674
2674
First loop done...
2675
1
2674
2674
First loop done...
2675
1
2674
2674
First loop done...
2675
1
2674
2674
First loop done...
2675
1
2674
2674
First loop done...
2675
1
2674
2674
1
Methane
First loop done...
2680
1
2679
2679
First loop done...
2680
1
2679
2679
First loop done...
2680
1
2679
2679
First loop done...
2680
1
2679
2679
First loop done...
2680
1
2679
2679
First loop done...
2680
1
2679
2679
First loop done...
2680
1
2679
2679
First loop done...
2680
1
2679
2679
First loop done...
2680
1
2679
2679
1
Methane
First loop done...
2685
1
2684
2684
First loop done...
2685
1
2684
2684
First loop done...
2685
1
2684
2684
First loop done...
2685
1
2684
2684
First loop done...
2685
1
2684
2684
First loop done...
2685
1
2684
2684
First loop done...
2685
1
2684
2684
First loop done...
2685
1
2684
2684
First loop done...
2685
1
2684
2684
1
Methane
First loop done...
2690
1
2689
2689
First loop done...
2690
1
2689
2689
First loop done...
2690
1
2689
2689
First loop done...
2690
1
2689
2689
First loop done...
2690
1
2689
2689
First loop done...
2690
1
2689
2689
First loop done...
2690
1
2689
2689
First loop done...
2690
1
2689
2689
First loop done...
2690
1
2689
2689
1
Methane
First loop done...
2695
1
2694
2694
First loop done...
2695
1
2694
2694
First loop done...
2695
1
2694
2694
First loop done...
2695
1
2694
2694
First loop done...
2695
1
2694
2694
First loop done...
2695
1
2694
2694
First loop done...
2695
1
2694
2694
First loop done...
2695
1
2694
2694
First loop done...
2695
1
2694
2694
1
Methane
First loop done...
2700
1
2699
2699
First loop done...
2700
1
2699
2699
First loop done...
2700
1
2699
2699
First loop done...
2700
1
2699
2699
First loop done...
2700
1
2699
2699
First loop done...
2700
1
2699
2699
First loop done...
2700
1
2699
2699
First loop done...
2700
1
2699
2699
First loop done...
2700
1
2699
2699
1
Methane
First loop done...
2705
1
2704
2704
First loop done...
2705
1
2704
2704
First loop done...
2705
1
2704
2704
First loop done...
2705
1
2704
2704
First loop done...
2705
1
2704
2704
First loop done...
2705
1
2704
2704
First loop done...
2705
1
2704
2704
First loop done...
2705
1
2704
2704
First loop done...
2705
1
2704
2704
1
Methane
First loop done...
2710
1
2709
2709
First loop done...
2710
1
2709
2709
First loop done...
2710
1
2709
2709
First loop done...
2710
1
2709
2709
First loop done...
2710
1
2709
2709
First loop done...
2710
1
2709
2709
First loop done...
2710
1
2709
2709
First loop done...
2710
1
2709
2709
First loop done...
2710
1
2709
2709
1
Methane
First loop done...
2715
1
2714
2714
First loop done...
2715
1
2714
2714
First loop done...
2715
1
2714
2714
First loop done...
2715
1
2714
2714
First loop done...
2715
1
2714
2714
First loop done...
2715
1
2714
2714
First loop done...
2715
1
2714
2714
First loop done...
2715
1
2714
2714
First loop done...
2715
1
2714
2714
1
Methane
First loop done...
2720
1
2719
2719
First loop done...
2720
1
2719
2719
First loop done...
2720
1
2719
2719
First loop done...
2720
1
2719
2719
First loop done...
2720
1
2719
2719
First loop done...
2720
1
2719
2719
First loop done...
2720
1
2719
2719
First loop done...
2720
1
2719
2719
First loop done...
2720
1
2719
2719
1
Methane
First loop done...
2725
1
2724
2724
First loop done...
2725
1
2724
2724
First loop done...
2725
1
2724
2724
First loop done...
2725
1
2724
2724
First loop done...
2725
1
2724
2724
First loop done...
2725
1
2724
2724
First loop done...
2725
1
2724
2724
First loop done...
2725
1
2724
2724
First loop done...
2725
1
2724
2724
1
Methane
First loop done...
2730
1
2729
2729
First loop done...
2730
1
2729
2729
First loop done...
2730
1
2729
2729
First loop done...
2730
1
2729
2729
First loop done...
2730
1
2729
2729
First loop done...
2730
1
2729
2729
First loop done...
2730
1
2729
2729
First loop done...
2730
1
2729
2729
First loop done...
2730
1
2729
2729
1
Methane
First loop done...
2735
1
2734
2734
First loop done...
2735
1
2734
2734
First loop done...
2735
1
2734
2734
First loop done...
2735
1
2734
2734
First loop done...
2735
1
2734
2734
First loop done...
2735
1
2734
2734
First loop done...
2735
1
2734
2734
First loop done...
2735
1
2734
2734
First loop done...
2735
1
2734
2734
1
Methane
First loop done...
2740
1
2739
2739
First loop done...
2740
1
2739
2739
First loop done...
2740
1
2739
2739
First loop done...
2740
1
2739
2739
First loop done...
2740
1
2739
2739
First loop done...
2740
1
2739
2739
First loop done...
2740
1
2739
2739
First loop done...
2740
1
2739
2739
First loop done...
2740
1
2739
2739
1
Methane
First loop done...
2745
1
2744
2744
First loop done...
2745
1
2744
2744
First loop done...
2745
1
2744
2744
First loop done...
2745
1
2744
2744
First loop done...
2745
1
2744
2744
First loop done...
2745
1
2744
2744
First loop done...
2745
1
2744
2744
First loop done...
2745
1
2744
2744
First loop done...
2745
1
2744
2744
1
Methane
First loop done...
2750
1
2749
2749
First loop done...
2750
1
2749
2749
First loop done...
2750
1
2749
2749
First loop done...
2750
1
2749
2749
First loop done...
2750
1
2749
2749
First loop done...
2750
1
2749
2749
First loop done...
2750
1
2749
2749
First loop done...
2750
1
2749
2749
First loop done...
2750
1
2749
2749
1
Methane
First loop done...
2755
1
2754
2754
First loop done...
2755
1
2754
2754
First loop done...
2755
1
2754
2754
First loop done...
2755
1
2754
2754
First loop done...
2755
1
2754
2754
First loop done...
2755
1
2754
2754
First loop done...
2755
1
2754
2754
First loop done...
2755
1
2754
2754
First loop done...
2755
1
2754
2754
1
Methane
First loop done...
2760
1
2759
2759
First loop done...
2760
1
2759
2759
First loop done...
2760
1
2759
2759
First loop done...
2760
1
2759
2759
First loop done...
2760
1
2759
2759
First loop done...
2760
1
2759
2759
First loop done...
2760
1
2759
2759
First loop done...
2760
1
2759
2759
First loop done...
2760
1
2759
2759
1
Methane
First loop done...
2765
1
2764
2764
First loop done...
2765
1
2764
2764
First loop done...
2765
1
2764
2764
First loop done...
2765
1
2764
2764
First loop done...
2765
1
2764
2764
First loop done...
2765
1
2764
2764
First loop done...
2765
1
2764
2764
First loop done...
2765
1
2764
2764
First loop done...
2765
1
2764
2764
1
Methane
First loop done...
2770
1
2769
2769
First loop done...
2770
1
2769
2769
First loop done...
2770
1
2769
2769
First loop done...
2770
1
2769
2769
First loop done...
2770
1
2769
2769
First loop done...
2770
1
2769
2769
First loop done...
2770
1
2769
2769
First loop done...
2770
1
2769
2769
First loop done...
2770
1
2769
2769
1
Methane
First loop done...
2775
1
2774
2774
First loop done...
2775
1
2774
2774
First loop done...
2775
1
2774
2774
First loop done...
2775
1
2774
2774
First loop done...
2775
1
2774
2774
First loop done...
2775
1
2774
2774
First loop done...
2775
1
2774
2774
First loop done...
2775
1
2774
2774
First loop done...
2775
1
2774
2774
1
Methane
First loop done...
2780
1
2779
2779
First loop done...
2780
1
2779
2779
First loop done...
2780
1
2779
2779
First loop done...
2780
1
2779
2779
First loop done...
2780
1
2779
2779
First loop done...
2780
1
2779
2779
First loop done...
2780
1
2779
2779
First loop done...
2780
1
2779
2779
First loop done...
2780
1
2779
2779
1
Methane
First loop done...
2785
1
2784
2784
First loop done...
2785
1
2784
2784
First loop done...
2785
1
2784
2784
First loop done...
2785
1
2784
2784
First loop done...
2785
1
2784
2784
First loop done...
2785
1
2784
2784
First loop done...
2785
1
2784
2784
First loop done...
2785
1
2784
2784
First loop done...
2785
1
2784
2784
1
Methane
First loop done...
2790
1
2789
2789
First loop done...
2790
1
2789
2789
First loop done...
2790
1
2789
2789
First loop done...
2790
1
2789
2789
First loop done...
2790
1
2789
2789
First loop done...
2790
1
2789
2789
First loop done...
2790
1
2789
2789
First loop done...
2790
1
2789
2789
First loop done...
2790
1
2789
2789
1
Methane
First loop done...
2795
1
2794
2794
First loop done...
2795
1
2794
2794
First loop done...
2795
1
2794
2794
First loop done...
2795
1
2794
2794
First loop done...
2795
1
2794
2794
First loop done...
2795
1
2794
2794
First loop done...
2795
1
2794
2794
First loop done...
2795
1
2794
2794
First loop done...
2795
1
2794
2794
1
Methane
First loop done...
2800
1
2799
2799
First loop done...
2800
1
2799
2799
First loop done...
2800
1
2799
2799
First loop done...
2800
1
2799
2799
First loop done...
2800
1
2799
2799
First loop done...
2800
1
2799
2799
First loop done...
2800
1
2799
2799
First loop done...
2800
1
2799
2799
First loop done...
2800
1
2799
2799
1
Methane
First loop done...
2805
1
2804
2804
First loop done...
2805
1
2804
2804
First loop done...
2805
1
2804
2804
First loop done...
2805
1
2804
2804
First loop done...
2805
1
2804
2804
First loop done...
2805
1
2804
2804
First loop done...
2805
1
2804
2804
First loop done...
2805
1
2804
2804
First loop done...
2805
1
2804
2804
1
Methane
First loop done...
2810
1
2809
2809
First loop done...
2810
1
2809
2809
First loop done...
2810
1
2809
2809
First loop done...
2810
1
2809
2809
First loop done...
2810
1
2809
2809
First loop done...
2810
1
2809
2809
First loop done...
2810
1
2809
2809
First loop done...
2810
1
2809
2809
First loop done...
2810
1
2809
2809
1
Methane
First loop done...
2815
1
2814
2814
First loop done...
2815
1
2814
2814
First loop done...
2815
1
2814
2814
First loop done...
2815
1
2814
2814
First loop done...
2815
1
2814
2814
First loop done...
2815
1
2814
2814
First loop done...
2815
1
2814
2814
First loop done...
2815
1
2814
2814
First loop done...
2815
1
2814
2814
1
Methane
First loop done...
2820
1
2819
2819
First loop done...
2820
1
2819
2819
First loop done...
2820
1
2819
2819
First loop done...
2820
1
2819
2819
First loop done...
2820
1
2819
2819
First loop done...
2820
1
2819
2819
First loop done...
2820
1
2819
2819
First loop done...
2820
1
2819
2819
First loop done...
2820
1
2819
2819
1
Methane
First loop done...
2825
1
2824
2824
First loop done...
2825
1
2824
2824
First loop done...
2825
1
2824
2824
First loop done...
2825
1
2824
2824
First loop done...
2825
1
2824
2824
First loop done...
2825
1
2824
2824
First loop done...
2825
1
2824
2824
First loop done...
2825
1
2824
2824
First loop done...
2825
1
2824
2824
1
Methane
First loop done...
2830
1
2829
2829
First loop done...
2830
1
2829
2829
First loop done...
2830
1
2829
2829
First loop done...
2830
1
2829
2829
First loop done...
2830
1
2829
2829
First loop done...
2830
1
2829
2829
First loop done...
2830
1
2829
2829
First loop done...
2830
1
2829
2829
First loop done...
2830
1
2829
2829
1
Methane
First loop done...
2835
1
2834
2834
First loop done...
2835
1
2834
2834
First loop done...
2835
1
2834
2834
First loop done...
2835
1
2834
2834
First loop done...
2835
1
2834
2834
First loop done...
2835
1
2834
2834
First loop done...
2835
1
2834
2834
First loop done...
2835
1
2834
2834
First loop done...
2835
1
2834
2834
1
Methane
First loop done...
2840
1
2839
2839
First loop done...
2840
1
2839
2839
First loop done...
2840
1
2839
2839
First loop done...
2840
1
2839
2839
First loop done...
2840
1
2839
2839
First loop done...
2840
1
2839
2839
First loop done...
2840
1
2839
2839
First loop done...
2840
1
2839
2839
First loop done...
2840
1
2839
2839
1
Methane
First loop done...
2845
1
2844
2844
First loop done...
2845
1
2844
2844
First loop done...
2845
1
2844
2844
First loop done...
2845
1
2844
2844
First loop done...
2845
1
2844
2844
First loop done...
2845
1
2844
2844
First loop done...
2845
1
2844
2844
First loop done...
2845
1
2844
2844
First loop done...
2845
1
2844
2844
1
Methane
First loop done...
2850
1
2849
2849
First loop done...
2850
1
2849
2849
First loop done...
2850
1
2849
2849
First loop done...
2850
1
2849
2849
First loop done...
2850
1
2849
2849
First loop done...
2850
1
2849
2849
First loop done...
2850
1
2849
2849
First loop done...
2850
1
2849
2849
First loop done...
2850
1
2849
2849
1
Methane
First loop done...
2855
1
2854
2854
First loop done...
2855
1
2854
2854
First loop done...
2855
1
2854
2854
First loop done...
2855
1
2854
2854
First loop done...
2855
1
2854
2854
First loop done...
2855
1
2854
2854
First loop done...
2855
1
2854
2854
First loop done...
2855
1
2854
2854
First loop done...
2855
1
2854
2854
1
Methane
First loop done...
2860
1
2859
2859
First loop done...
2860
1
2859
2859
First loop done...
2860
1
2859
2859
First loop done...
2860
1
2859
2859
First loop done...
2860
1
2859
2859
First loop done...
2860
1
2859
2859
First loop done...
2860
1
2859
2859
First loop done...
2860
1
2859
2859
First loop done...
2860
1
2859
2859
1
Methane
First loop done...
2865
1
2864
2864
First loop done...
2865
1
2864
2864
First loop done...
2865
1
2864
2864
First loop done...
2865
1
2864
2864
First loop done...
2865
1
2864
2864
First loop done...
2865
1
2864
2864
First loop done...
2865
1
2864
2864
First loop done...
2865
1
2864
2864
First loop done...
2865
1
2864
2864
1
Methane
First loop done...
2870
1
2869
2869
First loop done...
2870
1
2869
2869
First loop done...
2870
1
2869
2869
First loop done...
2870
1
2869
2869
First loop done...
2870
1
2869
2869
First loop done...
2870
1
2869
2869
First loop done...
2870
1
2869
2869
First loop done...
2870
1
2869
2869
First loop done...
2870
1
2869
2869
1
Methane
First loop done...
2875
1
2874
2874
First loop done...
2875
1
2874
2874
First loop done...
2875
1
2874
2874
First loop done...
2875
1
2874
2874
First loop done...
2875
1
2874
2874
First loop done...
2875
1
2874
2874
First loop done...
2875
1
2874
2874
First loop done...
2875
1
2874
2874
First loop done...
2875
1
2874
2874
1
Methane
First loop done...
2880
1
2879
2879
First loop done...
2880
1
2879
2879
First loop done...
2880
1
2879
2879
First loop done...
2880
1
2879
2879
First loop done...
2880
1
2879
2879
First loop done...
2880
1
2879
2879
First loop done...
2880
1
2879
2879
First loop done...
2880
1
2879
2879
First loop done...
2880
1
2879
2879
1
Methane
First loop done...
2885
1
2884
2884
First loop done...
2885
1
2884
2884
First loop done...
2885
1
2884
2884
First loop done...
2885
1
2884
2884
First loop done...
2885
1
2884
2884
First loop done...
2885
1
2884
2884
First loop done...
2885
1
2884
2884
First loop done...
2885
1
2884
2884
First loop done...
2885
1
2884
2884
1
Methane
First loop done...
2890
1
2889
2889
First loop done...
2890
1
2889
2889
First loop done...
2890
1
2889
2889
First loop done...
2890
1
2889
2889
First loop done...
2890
1
2889
2889
First loop done...
2890
1
2889
2889
First loop done...
2890
1
2889
2889
First loop done...
2890
1
2889
2889
First loop done...
2890
1
2889
2889
1
Methane
First loop done...
2895
1
2894
2894
First loop done...
2895
1
2894
2894
First loop done...
2895
1
2894
2894
First loop done...
2895
1
2894
2894
First loop done...
2895
1
2894
2894
First loop done...
2895
1
2894
2894
First loop done...
2895
1
2894
2894
First loop done...
2895
1
2894
2894
First loop done...
2895
1
2894
2894
1
Methane
First loop done...
2900
1
2899
2899
First loop done...
2900
1
2899
2899
First loop done...
2900
1
2899
2899
First loop done...
2900
1
2899
2899
First loop done...
2900
1
2899
2899
First loop done...
2900
1
2899
2899
First loop done...
2900
1
2899
2899
First loop done...
2900
1
2899
2899
First loop done...
2900
1
2899
2899
1
Methane
First loop done...
2905
1
2904
2904
First loop done...
2905
1
2904
2904
First loop done...
2905
1
2904
2904
First loop done...
2905
1
2904
2904
First loop done...
2905
1
2904
2904
First loop done...
2905
1
2904
2904
First loop done...
2905
1
2904
2904
First loop done...
2905
1
2904
2904
First loop done...
2905
1
2904
2904
1
Methane
First loop done...
2910
1
2909
2909
First loop done...
2910
1
2909
2909
First loop done...
2910
1
2909
2909
First loop done...
2910
1
2909
2909
First loop done...
2910
1
2909
2909
First loop done...
2910
1
2909
2909
First loop done...
2910
1
2909
2909
First loop done...
2910
1
2909
2909
First loop done...
2910
1
2909
2909
1
Methane
First loop done...
2915
1
2914
2914
First loop done...
2915
1
2914
2914
First loop done...
2915
1
2914
2914
First loop done...
2915
1
2914
2914
First loop done...
2915
1
2914
2914
First loop done...
2915
1
2914
2914
First loop done...
2915
1
2914
2914
First loop done...
2915
1
2914
2914
First loop done...
2915
1
2914
2914
1
Methane
First loop done...
2920
1
2919
2919
First loop done...
2920
1
2919
2919
First loop done...
2920
1
2919
2919
First loop done...
2920
1
2919
2919
First loop done...
2920
1
2919
2919
First loop done...
2920
1
2919
2919
First loop done...
2920
1
2919
2919
First loop done...
2920
1
2919
2919
First loop done...
2920
1
2919
2919
1
Methane
First loop done...
2925
1
2924
2924
First loop done...
2925
1
2924
2924
First loop done...
2925
1
2924
2924
First loop done...
2925
1
2924
2924
First loop done...
2925
1
2924
2924
First loop done...
2925
1
2924
2924
First loop done...
2925
1
2924
2924
First loop done...
2925
1
2924
2924
First loop done...
2925
1
2924
2924
1
Methane
First loop done...
2930
1
2929
2929
First loop done...
2930
1
2929
2929
First loop done...
2930
1
2929
2929
First loop done...
2930
1
2929
2929
First loop done...
2930
1
2929
2929
First loop done...
2930
1
2929
2929
First loop done...
2930
1
2929
2929
First loop done...
2930
1
2929
2929
First loop done...
2930
1
2929
2929
1
Methane
First loop done...
2935
1
2934
2934
First loop done...
2935
1
2934
2934
First loop done...
2935
1
2934
2934
First loop done...
2935
1
2934
2934
First loop done...
2935
1
2934
2934
First loop done...
2935
1
2934
2934
First loop done...
2935
1
2934
2934
First loop done...
2935
1
2934
2934
First loop done...
2935
1
2934
2934
1
Methane
First loop done...
2940
1
2939
2939
First loop done...
2940
1
2939
2939
First loop done...
2940
1
2939
2939
First loop done...
2940
1
2939
2939
First loop done...
2940
1
2939
2939
First loop done...
2940
1
2939
2939
First loop done...
2940
1
2939
2939
First loop done...
2940
1
2939
2939
First loop done...
2940
1
2939
2939
1
Methane
First loop done...
2945
1
2944
2944
First loop done...
2945
1
2944
2944
First loop done...
2945
1
2944
2944
First loop done...
2945
1
2944
2944
First loop done...
2945
1
2944
2944
First loop done...
2945
1
2944
2944
First loop done...
2945
1
2944
2944
First loop done...
2945
1
2944
2944
First loop done...
2945
1
2944
2944
1
Methane
First loop done...
2950
1
2949
2949
First loop done...
2950
1
2949
2949
First loop done...
2950
1
2949
2949
First loop done...
2950
1
2949
2949
First loop done...
2950
1
2949
2949
First loop done...
2950
1
2949
2949
First loop done...
2950
1
2949
2949
First loop done...
2950
1
2949
2949
First loop done...
2950
1
2949
2949
1
Methane
First loop done...
2955
1
2954
2954
First loop done...
2955
1
2954
2954
First loop done...
2955
1
2954
2954
First loop done...
2955
1
2954
2954
First loop done...
2955
1
2954
2954
First loop done...
2955
1
2954
2954
First loop done...
2955
1
2954
2954
First loop done...
2955
1
2954
2954
First loop done...
2955
1
2954
2954
1
Methane
First loop done...
2960
1
2959
2959
First loop done...
2960
1
2959
2959
First loop done...
2960
1
2959
2959
First loop done...
2960
1
2959
2959
First loop done...
2960
1
2959
2959
First loop done...
2960
1
2959
2959
First loop done...
2960
1
2959
2959
First loop done...
2960
1
2959
2959
First loop done...
2960
1
2959
2959
1
Methane
First loop done...
2965
1
2964
2964
First loop done...
2965
1
2964
2964
First loop done...
2965
1
2964
2964
First loop done...
2965
1
2964
2964
First loop done...
2965
1
2964
2964
First loop done...
2965
1
2964
2964
First loop done...
2965
1
2964
2964
First loop done...
2965
1
2964
2964
First loop done...
2965
1
2964
2964
1
Methane
First loop done...
2970
1
2969
2969
First loop done...
2970
1
2969
2969
First loop done...
2970
1
2969
2969
First loop done...
2970
1
2969
2969
First loop done...
2970
1
2969
2969
First loop done...
2970
1
2969
2969
First loop done...
2970
1
2969
2969
First loop done...
2970
1
2969
2969
First loop done...
2970
1
2969
2969
1
Methane
First loop done...
2975
1
2974
2974
First loop done...
2975
1
2974
2974
First loop done...
2975
1
2974
2974
First loop done...
2975
1
2974
2974
First loop done...
2975
1
2974
2974
First loop done...
2975
1
2974
2974
First loop done...
2975
1
2974
2974
First loop done...
2975
1
2974
2974
First loop done...
2975
1
2974
2974
1
Methane
First loop done...
2980
1
2979
2979
First loop done...
2980
1
2979
2979
First loop done...
2980
1
2979
2979
First loop done...
2980
1
2979
2979
First loop done...
2980
1
2979
2979
First loop done...
2980
1
2979
2979
First loop done...
2980
1
2979
2979
First loop done...
2980
1
2979
2979
First loop done...
2980
1
2979
2979
1
Methane
First loop done...
2985
1
2984
2984
First loop done...
2985
1
2984
2984
First loop done...
2985
1
2984
2984
First loop done...
2985
1
2984
2984
First loop done...
2985
1
2984
2984
First loop done...
2985
1
2984
2984
First loop done...
2985
1
2984
2984
First loop done...
2985
1
2984
2984
First loop done...
2985
1
2984
2984
1
Methane
First loop done...
2990
1
2989
2989
First loop done...
2990
1
2989
2989
First loop done...
2990
1
2989
2989
First loop done...
2990
1
2989
2989
First loop done...
2990
1
2989
2989
First loop done...
2990
1
2989
2989
First loop done...
2990
1
2989
2989
First loop done...
2990
1
2989
2989
First loop done...
2990
1
2989
2989
1
Methane
First loop done...
2995
1
2994
2994
First loop done...
2995
1
2994
2994
First loop done...
2995
1
2994
2994
First loop done...
2995
1
2994
2994
First loop done...
2995
1
2994
2994
First loop done...
2995
1
2994
2994
First loop done...
2995
1
2994
2994
First loop done...
2995
1
2994
2994
First loop done...
2995
1
2994
2994
1
Methane
First loop done...
3000
1
2999
2999
First loop done...
3000
1
2999
2999
First loop done...
3000
1
2999
2999
First loop done...
3000
1
2999
2999
First loop done...
3000
1
2999
2999
First loop done...
3000
1
2999
2999
First loop done...
3000
1
2999
2999
First loop done...
3000
1
2999
2999
First loop done...
3000
1
2999
2999
1
Methane
First loop done...
3005
1
3004
3004
First loop done...
3005
1
3004
3004
First loop done...
3005
1
3004
3004
First loop done...
3005
1
3004
3004
First loop done...
3005
1
3004
3004
First loop done...
3005
1
3004
3004
First loop done...
3005
1
3004
3004
First loop done...
3005
1
3004
3004
First loop done...
3005
1
3004
3004
1
Methane
First loop done...
3010
1
3009
3009
First loop done...
3010
1
3009
3009
First loop done...
3010
1
3009
3009
First loop done...
3010
1
3009
3009
First loop done...
3010
1
3009
3009
First loop done...
3010
1
3009
3009
First loop done...
3010
1
3009
3009
First loop done...
3010
1
3009
3009
First loop done...
3010
1
3009
3009
1
Methane
First loop done...
3015
1
3014
3014
First loop done...
3015
1
3014
3014
First loop done...
3015
1
3014
3014
First loop done...
3015
1
3014
3014
First loop done...
3015
1
3014
3014
First loop done...
3015
1
3014
3014
First loop done...
3015
1
3014
3014
First loop done...
3015
1
3014
3014
First loop done...
3015
1
3014
3014
1
Methane
First loop done...
3020
1
3019
3019
First loop done...
3020
1
3019
3019
First loop done...
3020
1
3019
3019
First loop done...
3020
1
3019
3019
First loop done...
3020
1
3019
3019
First loop done...
3020
1
3019
3019
First loop done...
3020
1
3019
3019
First loop done...
3020
1
3019
3019
First loop done...
3020
1
3019
3019
1
Methane
First loop done...
3025
1
3024
3024
First loop done...
3025
1
3024
3024
First loop done...
3025
1
3024
3024
First loop done...
3025
1
3024
3024
First loop done...
3025
1
3024
3024
First loop done...
3025
1
3024
3024
First loop done...
3025
1
3024
3024
First loop done...
3025
1
3024
3024
First loop done...
3025
1
3024
3024
1
Methane
First loop done...
3030
1
3029
3029
First loop done...
3030
1
3029
3029
First loop done...
3030
1
3029
3029
First loop done...
3030
1
3029
3029
First loop done...
3030
1
3029
3029
First loop done...
3030
1
3029
3029
First loop done...
3030
1
3029
3029
First loop done...
3030
1
3029
3029
First loop done...
3030
1
3029
3029
1
Methane
First loop done...
3035
1
3034
3034
First loop done...
3035
1
3034
3034
First loop done...
3035
1
3034
3034
First loop done...
3035
1
3034
3034
First loop done...
3035
1
3034
3034
First loop done...
3035
1
3034
3034
First loop done...
3035
1
3034
3034
First loop done...
3035
1
3034
3034
First loop done...
3035
1
3034
3034
1
Methane
First loop done...
3040
1
3039
3039
First loop done...
3040
1
3039
3039
First loop done...
3040
1
3039
3039
First loop done...
3040
1
3039
3039
First loop done...
3040
1
3039
3039
First loop done...
3040
1
3039
3039
First loop done...
3040
1
3039
3039
First loop done...
3040
1
3039
3039
First loop done...
3040
1
3039
3039
1
Methane
First loop done...
3045
1
3044
3044
First loop done...
3045
1
3044
3044
First loop done...
3045
1
3044
3044
First loop done...
3045
1
3044
3044
First loop done...
3045
1
3044
3044
First loop done...
3045
1
3044
3044
First loop done...
3045
1
3044
3044
First loop done...
3045
1
3044
3044
First loop done...
3045
1
3044
3044
1
Methane
First loop done...
3050
1
3049
3049
First loop done...
3050
1
3049
3049
First loop done...
3050
1
3049
3049
First loop done...
3050
1
3049
3049
First loop done...
3050
1
3049
3049
First loop done...
3050
1
3049
3049
First loop done...
3050
1
3049
3049
First loop done...
3050
1
3049
3049
First loop done...
3050
1
3049
3049
1
Methane
First loop done...
3055
1
3054
3054
First loop done...
3055
1
3054
3054
First loop done...
3055
1
3054
3054
First loop done...
3055
1
3054
3054
First loop done...
3055
1
3054
3054
First loop done...
3055
1
3054
3054
First loop done...
3055
1
3054
3054
First loop done...
3055
1
3054
3054
First loop done...
3055
1
3054
3054
1
Methane
First loop done...
3060
1
3059
3059
First loop done...
3060
1
3059
3059
First loop done...
3060
1
3059
3059
First loop done...
3060
1
3059
3059
First loop done...
3060
1
3059
3059
First loop done...
3060
1
3059
3059
First loop done...
3060
1
3059
3059
First loop done...
3060
1
3059
3059
First loop done...
3060
1
3059
3059
1
Methane
First loop done...
3065
1
3064
3064
First loop done...
3065
1
3064
3064
First loop done...
3065
1
3064
3064
First loop done...
3065
1
3064
3064
First loop done...
3065
1
3064
3064
First loop done...
3065
1
3064
3064
First loop done...
3065
1
3064
3064
First loop done...
3065
1
3064
3064
First loop done...
3065
1
3064
3064
1
Methane
First loop done...
3070
1
3069
3069
First loop done...
3070
1
3069
3069
First loop done...
3070
1
3069
3069
First loop done...
3070
1
3069
3069
First loop done...
3070
1
3069
3069
First loop done...
3070
1
3069
3069
First loop done...
3070
1
3069
3069
First loop done...
3070
1
3069
3069
First loop done...
3070
1
3069
3069
1
Methane
First loop done...
3075
1
3074
3074
First loop done...
3075
1
3074
3074
First loop done...
3075
1
3074
3074
First loop done...
3075
1
3074
3074
First loop done...
3075
1
3074
3074
First loop done...
3075
1
3074
3074
First loop done...
3075
1
3074
3074
First loop done...
3075
1
3074
3074
First loop done...
3075
1
3074
3074
1
Methane
First loop done...
3080
1
3079
3079
First loop done...
3080
1
3079
3079
First loop done...
3080
1
3079
3079
First loop done...
3080
1
3079
3079
First loop done...
3080
1
3079
3079
First loop done...
3080
1
3079
3079
First loop done...
3080
1
3079
3079
First loop done...
3080
1
3079
3079
First loop done...
3080
1
3079
3079
1
Methane
First loop done...
3085
1
3084
3084
First loop done...
3085
1
3084
3084
First loop done...
3085
1
3084
3084
First loop done...
3085
1
3084
3084
First loop done...
3085
1
3084
3084
First loop done...
3085
1
3084
3084
First loop done...
3085
1
3084
3084
First loop done...
3085
1
3084
3084
First loop done...
3085
1
3084
3084
1
Methane
First loop done...
3090
1
3089
3089
First loop done...
3090
1
3089
3089
First loop done...
3090
1
3089
3089
First loop done...
3090
1
3089
3089
First loop done...
3090
1
3089
3089
First loop done...
3090
1
3089
3089
First loop done...
3090
1
3089
3089
First loop done...
3090
1
3089
3089
First loop done...
3090
1
3089
3089
1
Methane
First loop done...
3095
1
3094
3094
First loop done...
3095
1
3094
3094
First loop done...
3095
1
3094
3094
First loop done...
3095
1
3094
3094
First loop done...
3095
1
3094
3094
First loop done...
3095
1
3094
3094
First loop done...
3095
1
3094
3094
First loop done...
3095
1
3094
3094
First loop done...
3095
1
3094
3094
1
Methane
First loop done...
3100
1
3099
3099
First loop done...
3100
1
3099
3099
First loop done...
3100
1
3099
3099
First loop done...
3100
1
3099
3099
First loop done...
3100
1
3099
3099
First loop done...
3100
1
3099
3099
First loop done...
3100
1
3099
3099
First loop done...
3100
1
3099
3099
First loop done...
3100
1
3099
3099
1
Methane
First loop done...
3105
1
3104
3104
First loop done...
3105
1
3104
3104
First loop done...
3105
1
3104
3104
First loop done...
3105
1
3104
3104
First loop done...
3105
1
3104
3104
First loop done...
3105
1
3104
3104
First loop done...
3105
1
3104
3104
First loop done...
3105
1
3104
3104
First loop done...
3105
1
3104
3104
1
Methane
First loop done...
3110
1
3109
3109
First loop done...
3110
1
3109
3109
First loop done...
3110
1
3109
3109
First loop done...
3110
1
3109
3109
First loop done...
3110
1
3109
3109
First loop done...
3110
1
3109
3109
First loop done...
3110
1
3109
3109
First loop done...
3110
1
3109
3109
First loop done...
3110
1
3109
3109
1
Methane
First loop done...
3115
1
3114
3114
First loop done...
3115
1
3114
3114
First loop done...
3115
1
3114
3114
First loop done...
3115
1
3114
3114
First loop done...
3115
1
3114
3114
First loop done...
3115
1
3114
3114
First loop done...
3115
1
3114
3114
First loop done...
3115
1
3114
3114
First loop done...
3115
1
3114
3114
1
Methane
First loop done...
3120
1
3119
3119
First loop done...
3120
1
3119
3119
First loop done...
3120
1
3119
3119
First loop done...
3120
1
3119
3119
First loop done...
3120
1
3119
3119
First loop done...
3120
1
3119
3119
First loop done...
3120
1
3119
3119
First loop done...
3120
1
3119
3119
First loop done...
3120
1
3119
3119
1
Methane
First loop done...
3125
1
3124
3124
First loop done...
3125
1
3124
3124
First loop done...
3125
1
3124
3124
First loop done...
3125
1
3124
3124
First loop done...
3125
1
3124
3124
First loop done...
3125
1
3124
3124
First loop done...
3125
1
3124
3124
First loop done...
3125
1
3124
3124
First loop done...
3125
1
3124
3124
1
Methane
First loop done...
3130
1
3129
3129
First loop done...
3130
1
3129
3129
First loop done...
3130
1
3129
3129
First loop done...
3130
1
3129
3129
First loop done...
3130
1
3129
3129
First loop done...
3130
1
3129
3129
First loop done...
3130
1
3129
3129
First loop done...
3130
1
3129
3129
First loop done...
3130
1
3129
3129
1
Methane
First loop done...
3135
1
3134
3134
First loop done...
3135
1
3134
3134
First loop done...
3135
1
3134
3134
First loop done...
3135
1
3134
3134
First loop done...
3135
1
3134
3134
First loop done...
3135
1
3134
3134
First loop done...
3135
1
3134
3134
First loop done...
3135
1
3134
3134
First loop done...
3135
1
3134
3134
1
Methane
First loop done...
3140
1
3139
3139
First loop done...
3140
1
3139
3139
First loop done...
3140
1
3139
3139
First loop done...
3140
1
3139
3139
First loop done...
3140
1
3139
3139
First loop done...
3140
1
3139
3139
First loop done...
3140
1
3139
3139
First loop done...
3140
1
3139
3139
First loop done...
3140
1
3139
3139
1
Methane
First loop done...
3145
1
3144
3144
First loop done...
3145
1
3144
3144
First loop done...
3145
1
3144
3144
First loop done...
3145
1
3144
3144
First loop done...
3145
1
3144
3144
First loop done...
3145
1
3144
3144
First loop done...
3145
1
3144
3144
First loop done...
3145
1
3144
3144
First loop done...
3145
1
3144
3144
1
Methane
First loop done...
3150
1
3149
3149
First loop done...
3150
1
3149
3149
First loop done...
3150
1
3149
3149
First loop done...
3150
1
3149
3149
First loop done...
3150
1
3149
3149
First loop done...
3150
1
3149
3149
First loop done...
3150
1
3149
3149
First loop done...
3150
1
3149
3149
First loop done...
3150
1
3149
3149
1
Methane
First loop done...
3155
1
3154
3154
First loop done...
3155
1
3154
3154
First loop done...
3155
1
3154
3154
First loop done...
3155
1
3154
3154
First loop done...
3155
1
3154
3154
First loop done...
3155
1
3154
3154
First loop done...
3155
1
3154
3154
First loop done...
3155
1
3154
3154
First loop done...
3155
1
3154
3154
1
Methane
First loop done...
3160
1
3159
3159
First loop done...
3160
1
3159
3159
First loop done...
3160
1
3159
3159
First loop done...
3160
1
3159
3159
First loop done...
3160
1
3159
3159
First loop done...
3160
1
3159
3159
First loop done...
3160
1
3159
3159
First loop done...
3160
1
3159
3159
First loop done...
3160
1
3159
3159
1
Methane
First loop done...
3165
1
3164
3164
First loop done...
3165
1
3164
3164
First loop done...
3165
1
3164
3164
First loop done...
3165
1
3164
3164
First loop done...
3165
1
3164
3164
First loop done...
3165
1
3164
3164
First loop done...
3165
1
3164
3164
First loop done...
3165
1
3164
3164
First loop done...
3165
1
3164
3164
1
Methane
First loop done...
3170
1
3169
3169
First loop done...
3170
1
3169
3169
First loop done...
3170
1
3169
3169
First loop done...
3170
1
3169
3169
First loop done...
3170
1
3169
3169
First loop done...
3170
1
3169
3169
First loop done...
3170
1
3169
3169
First loop done...
3170
1
3169
3169
First loop done...
3170
1
3169
3169
1
Methane
First loop done...
3175
1
3174
3174
First loop done...
3175
1
3174
3174
First loop done...
3175
1
3174
3174
First loop done...
3175
1
3174
3174
First loop done...
3175
1
3174
3174
First loop done...
3175
1
3174
3174
First loop done...
3175
1
3174
3174
First loop done...
3175
1
3174
3174
First loop done...
3175
1
3174
3174
1
Methane
First loop done...
3180
1
3179
3179
First loop done...
3180
1
3179
3179
First loop done...
3180
1
3179
3179
First loop done...
3180
1
3179
3179
First loop done...
3180
1
3179
3179
First loop done...
3180
1
3179
3179
First loop done...
3180
1
3179
3179
First loop done...
3180
1
3179
3179
First loop done...
3180
1
3179
3179
1
Methane
First loop done...
3185
1
3184
3184
First loop done...
3185
1
3184
3184
First loop done...
3185
1
3184
3184
First loop done...
3185
1
3184
3184
First loop done...
3185
1
3184
3184
First loop done...
3185
1
3184
3184
First loop done...
3185
1
3184
3184
First loop done...
3185
1
3184
3184
First loop done...
3185
1
3184
3184
1
Methane
First loop done...
3190
1
3189
3189
First loop done...
3190
1
3189
3189
First loop done...
3190
1
3189
3189
First loop done...
3190
1
3189
3189
First loop done...
3190
1
3189
3189
First loop done...
3190
1
3189
3189
First loop done...
3190
1
3189
3189
First loop done...
3190
1
3189
3189
First loop done...
3190
1
3189
3189
1
Methane
First loop done...
3195
1
3194
3194
First loop done...
3195
1
3194
3194
First loop done...
3195
1
3194
3194
First loop done...
3195
1
3194
3194
First loop done...
3195
1
3194
3194
First loop done...
3195
1
3194
3194
First loop done...
3195
1
3194
3194
First loop done...
3195
1
3194
3194
First loop done...
3195
1
3194
3194
1
Methane
First loop done...
3200
1
3199
3199
First loop done...
3200
1
3199
3199
First loop done...
3200
1
3199
3199
First loop done...
3200
1
3199
3199
First loop done...
3200
1
3199
3199
First loop done...
3200
1
3199
3199
First loop done...
3200
1
3199
3199
First loop done...
3200
1
3199
3199
First loop done...
3200
1
3199
3199
1
Methane
First loop done...
3205
1
3204
3204
First loop done...
3205
1
3204
3204
First loop done...
3205
1
3204
3204
First loop done...
3205
1
3204
3204
First loop done...
3205
1
3204
3204
First loop done...
3205
1
3204
3204
First loop done...
3205
1
3204
3204
First loop done...
3205
1
3204
3204
First loop done...
3205
1
3204
3204
1
Methane
First loop done...
3210
1
3209
3209
First loop done...
3210
1
3209
3209
First loop done...
3210
1
3209
3209
First loop done...
3210
1
3209
3209
First loop done...
3210
1
3209
3209
First loop done...
3210
1
3209
3209
First loop done...
3210
1
3209
3209
First loop done...
3210
1
3209
3209
First loop done...
3210
1
3209
3209
1
Methane
First loop done...
3215
1
3214
3214
First loop done...
3215
1
3214
3214
First loop done...
3215
1
3214
3214
First loop done...
3215
1
3214
3214
First loop done...
3215
1
3214
3214
First loop done...
3215
1
3214
3214
First loop done...
3215
1
3214
3214
First loop done...
3215
1
3214
3214
First loop done...
3215
1
3214
3214
1
Methane
First loop done...
3220
1
3219
3219
First loop done...
3220
1
3219
3219
First loop done...
3220
1
3219
3219
First loop done...
3220
1
3219
3219
First loop done...
3220
1
3219
3219
First loop done...
3220
1
3219
3219
First loop done...
3220
1
3219
3219
First loop done...
3220
1
3219
3219
First loop done...
3220
1
3219
3219
1
Methane
First loop done...
3225
1
3224
3224
First loop done...
3225
1
3224
3224
First loop done...
3225
1
3224
3224
First loop done...
3225
1
3224
3224
First loop done...
3225
1
3224
3224
First loop done...
3225
1
3224
3224
First loop done...
3225
1
3224
3224
First loop done...
3225
1
3224
3224
First loop done...
3225
1
3224
3224
1
Methane
First loop done...
3230
1
3229
3229
First loop done...
3230
1
3229
3229
First loop done...
3230
1
3229
3229
First loop done...
3230
1
3229
3229
First loop done...
3230
1
3229
3229
First loop done...
3230
1
3229
3229
First loop done...
3230
1
3229
3229
First loop done...
3230
1
3229
3229
First loop done...
3230
1
3229
3229
1
Methane
First loop done...
3235
1
3234
3234
First loop done...
3235
1
3234
3234
First loop done...
3235
1
3234
3234
First loop done...
3235
1
3234
3234
First loop done...
3235
1
3234
3234
First loop done...
3235
1
3234
3234
First loop done...
3235
1
3234
3234
First loop done...
3235
1
3234
3234
First loop done...
3235
1
3234
3234
1
Methane
First loop done...
3240
1
3239
3239
First loop done...
3240
1
3239
3239
First loop done...
3240
1
3239
3239
First loop done...
3240
1
3239
3239
First loop done...
3240
1
3239
3239
First loop done...
3240
1
3239
3239
First loop done...
3240
1
3239
3239
First loop done...
3240
1
3239
3239
First loop done...
3240
1
3239
3239
1
Methane
First loop done...
3245
1
3244
3244
First loop done...
3245
1
3244
3244
First loop done...
3245
1
3244
3244
First loop done...
3245
1
3244
3244
First loop done...
3245
1
3244
3244
First loop done...
3245
1
3244
3244
First loop done...
3245
1
3244
3244
First loop done...
3245
1
3244
3244
First loop done...
3245
1
3244
3244
1
Methane
First loop done...
3250
1
3249
3249
First loop done...
3250
1
3249
3249
First loop done...
3250
1
3249
3249
First loop done...
3250
1
3249
3249
First loop done...
3250
1
3249
3249
First loop done...
3250
1
3249
3249
First loop done...
3250
1
3249
3249
First loop done...
3250
1
3249
3249
First loop done...
3250
1
3249
3249
1
Methane
First loop done...
3255
1
3254
3254
First loop done...
3255
1
3254
3254
First loop done...
3255
1
3254
3254
First loop done...
3255
1
3254
3254
First loop done...
3255
1
3254
3254
First loop done...
3255
1
3254
3254
First loop done...
3255
1
3254
3254
First loop done...
3255
1
3254
3254
First loop done...
3255
1
3254
3254
1
Methane
First loop done...
3260
1
3259
3259
First loop done...
3260
1
3259
3259
First loop done...
3260
1
3259
3259
First loop done...
3260
1
3259
3259
First loop done...
3260
1
3259
3259
First loop done...
3260
1
3259
3259
First loop done...
3260
1
3259
3259
First loop done...
3260
1
3259
3259
First loop done...
3260
1
3259
3259
1
Methane
First loop done...
3265
1
3264
3264
First loop done...
3265
1
3264
3264
First loop done...
3265
1
3264
3264
First loop done...
3265
1
3264
3264
First loop done...
3265
1
3264
3264
First loop done...
3265
1
3264
3264
First loop done...
3265
1
3264
3264
First loop done...
3265
1
3264
3264
First loop done...
3265
1
3264
3264
1
Methane
First loop done...
3270
1
3269
3269
First loop done...
3270
1
3269
3269
First loop done...
3270
1
3269
3269
First loop done...
3270
1
3269
3269
First loop done...
3270
1
3269
3269
First loop done...
3270
1
3269
3269
First loop done...
3270
1
3269
3269
First loop done...
3270
1
3269
3269
First loop done...
3270
1
3269
3269
1
Methane
First loop done...
3275
1
3274
3274
First loop done...
3275
1
3274
3274
First loop done...
3275
1
3274
3274
First loop done...
3275
1
3274
3274
First loop done...
3275
1
3274
3274
First loop done...
3275
1
3274
3274
First loop done...
3275
1
3274
3274
First loop done...
3275
1
3274
3274
First loop done...
3275
1
3274
3274
1
Methane
First loop done...
3280
1
3279
3279
First loop done...
3280
1
3279
3279
First loop done...
3280
1
3279
3279
First loop done...
3280
1
3279
3279
First loop done...
3280
1
3279
3279
First loop done...
3280
1
3279
3279
First loop done...
3280
1
3279
3279
First loop done...
3280
1
3279
3279
First loop done...
3280
1
3279
3279
1
Methane
First loop done...
3285
1
3284
3284
First loop done...
3285
1
3284
3284
First loop done...
3285
1
3284
3284
First loop done...
3285
1
3284
3284
First loop done...
3285
1
3284
3284
First loop done...
3285
1
3284
3284
First loop done...
3285
1
3284
3284
First loop done...
3285
1
3284
3284
First loop done...
3285
1
3284
3284
1
Methane
First loop done...
3290
1
3289
3289
First loop done...
3290
1
3289
3289
First loop done...
3290
1
3289
3289
First loop done...
3290
1
3289
3289
First loop done...
3290
1
3289
3289
First loop done...
3290
1
3289
3289
First loop done...
3290
1
3289
3289
First loop done...
3290
1
3289
3289
First loop done...
3290
1
3289
3289
1
Methane
First loop done...
3295
1
3294
3294
First loop done...
3295
1
3294
3294
First loop done...
3295
1
3294
3294
First loop done...
3295
1
3294
3294
First loop done...
3295
1
3294
3294
First loop done...
3295
1
3294
3294
First loop done...
3295
1
3294
3294
First loop done...
3295
1
3294
3294
First loop done...
3295
1
3294
3294
1
Methane
First loop done...
3300
1
3299
3299
First loop done...
3300
1
3299
3299
First loop done...
3300
1
3299
3299
First loop done...
3300
1
3299
3299
First loop done...
3300
1
3299
3299
First loop done...
3300
1
3299
3299
First loop done...
3300
1
3299
3299
First loop done...
3300
1
3299
3299
First loop done...
3300
1
3299
3299
1
Methane
First loop done...
3305
1
3304
3304
First loop done...
3305
1
3304
3304
First loop done...
3305
1
3304
3304
First loop done...
3305
1
3304
3304
First loop done...
3305
1
3304
3304
First loop done...
3305
1
3304
3304
First loop done...
3305
1
3304
3304
First loop done...
3305
1
3304
3304
First loop done...
3305
1
3304
3304
1
Methane
First loop done...
3310
1
3309
3309
First loop done...
3310
1
3309
3309
First loop done...
3310
1
3309
3309
First loop done...
3310
1
3309
3309
First loop done...
3310
1
3309
3309
First loop done...
3310
1
3309
3309
First loop done...
3310
1
3309
3309
First loop done...
3310
1
3309
3309
First loop done...
3310
1
3309
3309
1
Methane
First loop done...
3315
1
3314
3314
First loop done...
3315
1
3314
3314
First loop done...
3315
1
3314
3314
First loop done...
3315
1
3314
3314
First loop done...
3315
1
3314
3314
First loop done...
3315
1
3314
3314
First loop done...
3315
1
3314
3314
First loop done...
3315
1
3314
3314
First loop done...
3315
1
3314
3314
1
Methane
First loop done...
3320
1
3319
3319
First loop done...
3320
1
3319
3319
First loop done...
3320
1
3319
3319
First loop done...
3320
1
3319
3319
First loop done...
3320
1
3319
3319
First loop done...
3320
1
3319
3319
First loop done...
3320
1
3319
3319
First loop done...
3320
1
3319
3319
First loop done...
3320
1
3319
3319
1
Methane
First loop done...
3325
1
3324
3324
First loop done...
3325
1
3324
3324
First loop done...
3325
1
3324
3324
First loop done...
3325
1
3324
3324
First loop done...
3325
1
3324
3324
First loop done...
3325
1
3324
3324
First loop done...
3325
1
3324
3324
First loop done...
3325
1
3324
3324
First loop done...
3325
1
3324
3324
1
Methane
First loop done...
3330
1
3329
3329
First loop done...
3330
1
3329
3329
First loop done...
3330
1
3329
3329
First loop done...
3330
1
3329
3329
First loop done...
3330
1
3329
3329
First loop done...
3330
1
3329
3329
First loop done...
3330
1
3329
3329
First loop done...
3330
1
3329
3329
First loop done...
3330
1
3329
3329
1
Methane
First loop done...
3335
1
3334
3334
First loop done...
3335
1
3334
3334
First loop done...
3335
1
3334
3334
First loop done...
3335
1
3334
3334
First loop done...
3335
1
3334
3334
First loop done...
3335
1
3334
3334
First loop done...
3335
1
3334
3334
First loop done...
3335
1
3334
3334
First loop done...
3335
1
3334
3334
1
Methane
First loop done...
3340
1
3339
3339
First loop done...
3340
1
3339
3339
First loop done...
3340
1
3339
3339
First loop done...
3340
1
3339
3339
First loop done...
3340
1
3339
3339
First loop done...
3340
1
3339
3339
First loop done...
3340
1
3339
3339
First loop done...
3340
1
3339
3339
First loop done...
3340
1
3339
3339
1
Methane
First loop done...
3345
1
3344
3344
First loop done...
3345
1
3344
3344
First loop done...
3345
1
3344
3344
First loop done...
3345
1
3344
3344
First loop done...
3345
1
3344
3344
First loop done...
3345
1
3344
3344
First loop done...
3345
1
3344
3344
First loop done...
3345
1
3344
3344
First loop done...
3345
1
3344
3344
1
Methane
First loop done...
3350
1
3349
3349
First loop done...
3350
1
3349
3349
First loop done...
3350
1
3349
3349
First loop done...
3350
1
3349
3349
First loop done...
3350
1
3349
3349
First loop done...
3350
1
3349
3349
First loop done...
3350
1
3349
3349
First loop done...
3350
1
3349
3349
First loop done...
3350
1
3349
3349
1
Methane
First loop done...
3355
1
3354
3354
First loop done...
3355
1
3354
3354
First loop done...
3355
1
3354
3354
First loop done...
3355
1
3354
3354
First loop done...
3355
1
3354
3354
First loop done...
3355
1
3354
3354
First loop done...
3355
1
3354
3354
First loop done...
3355
1
3354
3354
First loop done...
3355
1
3354
3354
1
Methane
First loop done...
3360
1
3359
3359
First loop done...
3360
1
3359
3359
First loop done...
3360
1
3359
3359
First loop done...
3360
1
3359
3359
First loop done...
3360
1
3359
3359
First loop done...
3360
1
3359
3359
First loop done...
3360
1
3359
3359
First loop done...
3360
1
3359
3359
First loop done...
3360
1
3359
3359
1
Methane
First loop done...
3365
1
3364
3364
First loop done...
3365
1
3364
3364
First loop done...
3365
1
3364
3364
First loop done...
3365
1
3364
3364
First loop done...
3365
1
3364
3364
First loop done...
3365
1
3364
3364
First loop done...
3365
1
3364
3364
First loop done...
3365
1
3364
3364
First loop done...
3365
1
3364
3364
1
Methane
First loop done...
3370
1
3369
3369
First loop done...
3370
1
3369
3369
First loop done...
3370
1
3369
3369
First loop done...
3370
1
3369
3369
First loop done...
3370
1
3369
3369
First loop done...
3370
1
3369
3369
First loop done...
3370
1
3369
3369
First loop done...
3370
1
3369
3369
First loop done...
3370
1
3369
3369
1
Methane
First loop done...
3375
1
3374
3374
First loop done...
3375
1
3374
3374
First loop done...
3375
1
3374
3374
First loop done...
3375
1
3374
3374
First loop done...
3375
1
3374
3374
First loop done...
3375
1
3374
3374
First loop done...
3375
1
3374
3374
First loop done...
3375
1
3374
3374
First loop done...
3375
1
3374
3374
1
Methane
First loop done...
3380
1
3379
3379
First loop done...
3380
1
3379
3379
First loop done...
3380
1
3379
3379
First loop done...
3380
1
3379
3379
First loop done...
3380
1
3379
3379
First loop done...
3380
1
3379
3379
First loop done...
3380
1
3379
3379
First loop done...
3380
1
3379
3379
First loop done...
3380
1
3379
3379
1
Methane
First loop done...
3385
1
3384
3384
First loop done...
3385
1
3384
3384
First loop done...
3385
1
3384
3384
First loop done...
3385
1
3384
3384
First loop done...
3385
1
3384
3384
First loop done...
3385
1
3384
3384
First loop done...
3385
1
3384
3384
First loop done...
3385
1
3384
3384
First loop done...
3385
1
3384
3384
1
Methane
First loop done...
3390
1
3389
3389
First loop done...
3390
1
3389
3389
First loop done...
3390
1
3389
3389
First loop done...
3390
1
3389
3389
First loop done...
3390
1
3389
3389
First loop done...
3390
1
3389
3389
First loop done...
3390
1
3389
3389
First loop done...
3390
1
3389
3389
First loop done...
3390
1
3389
3389
1
Methane
First loop done...
3395
1
3394
3394
First loop done...
3395
1
3394
3394
First loop done...
3395
1
3394
3394
First loop done...
3395
1
3394
3394
First loop done...
3395
1
3394
3394
First loop done...
3395
1
3394
3394
First loop done...
3395
1
3394
3394
First loop done...
3395
1
3394
3394
First loop done...
3395
1
3394
3394
1
Methane
First loop done...
3400
1
3399
3399
First loop done...
3400
1
3399
3399
First loop done...
3400
1
3399
3399
First loop done...
3400
1
3399
3399
First loop done...
3400
1
3399
3399
First loop done...
3400
1
3399
3399
First loop done...
3400
1
3399
3399
First loop done...
3400
1
3399
3399
First loop done...
3400
1
3399
3399
1
Methane
First loop done...
3405
1
3404
3404
First loop done...
3405
1
3404
3404
First loop done...
3405
1
3404
3404
First loop done...
3405
1
3404
3404
First loop done...
3405
1
3404
3404
First loop done...
3405
1
3404
3404
First loop done...
3405
1
3404
3404
First loop done...
3405
1
3404
3404
First loop done...
3405
1
3404
3404
1
Methane
First loop done...
3410
1
3409
3409
First loop done...
3410
1
3409
3409
First loop done...
3410
1
3409
3409
First loop done...
3410
1
3409
3409
First loop done...
3410
1
3409
3409
First loop done...
3410
1
3409
3409
First loop done...
3410
1
3409
3409
First loop done...
3410
1
3409
3409
First loop done...
3410
1
3409
3409
1
Methane
First loop done...
3415
1
3414
3414
First loop done...
3415
1
3414
3414
First loop done...
3415
1
3414
3414
First loop done...
3415
1
3414
3414
First loop done...
3415
1
3414
3414
First loop done...
3415
1
3414
3414
First loop done...
3415
1
3414
3414
First loop done...
3415
1
3414
3414
First loop done...
3415
1
3414
3414
1
Methane
First loop done...
3420
1
3419
3419
First loop done...
3420
1
3419
3419
First loop done...
3420
1
3419
3419
First loop done...
3420
1
3419
3419
First loop done...
3420
1
3419
3419
First loop done...
3420
1
3419
3419
First loop done...
3420
1
3419
3419
First loop done...
3420
1
3419
3419
First loop done...
3420
1
3419
3419
1
Methane
First loop done...
3425
1
3424
3424
First loop done...
3425
1
3424
3424
First loop done...
3425
1
3424
3424
First loop done...
3425
1
3424
3424
First loop done...
3425
1
3424
3424
First loop done...
3425
1
3424
3424
First loop done...
3425
1
3424
3424
First loop done...
3425
1
3424
3424
First loop done...
3425
1
3424
3424
1
Methane
First loop done...
3430
1
3429
3429
First loop done...
3430
1
3429
3429
First loop done...
3430
1
3429
3429
First loop done...
3430
1
3429
3429
First loop done...
3430
1
3429
3429
First loop done...
3430
1
3429
3429
First loop done...
3430
1
3429
3429
First loop done...
3430
1
3429
3429
First loop done...
3430
1
3429
3429
1
Methane
First loop done...
3435
1
3434
3434
First loop done...
3435
1
3434
3434
First loop done...
3435
1
3434
3434
First loop done...
3435
1
3434
3434
First loop done...
3435
1
3434
3434
First loop done...
3435
1
3434
3434
First loop done...
3435
1
3434
3434
First loop done...
3435
1
3434
3434
First loop done...
3435
1
3434
3434
1
Methane
First loop done...
3440
1
3439
3439
First loop done...
3440
1
3439
3439
First loop done...
3440
1
3439
3439
First loop done...
3440
1
3439
3439
First loop done...
3440
1
3439
3439
First loop done...
3440
1
3439
3439
First loop done...
3440
1
3439
3439
First loop done...
3440
1
3439
3439
First loop done...
3440
1
3439
3439
1
Methane
First loop done...
3445
1
3444
3444
First loop done...
3445
1
3444
3444
First loop done...
3445
1
3444
3444
First loop done...
3445
1
3444
3444
First loop done...
3445
1
3444
3444
First loop done...
3445
1
3444
3444
First loop done...
3445
1
3444
3444
First loop done...
3445
1
3444
3444
First loop done...
3445
1
3444
3444
1
Methane
First loop done...
3450
1
3449
3449
First loop done...
3450
1
3449
3449
First loop done...
3450
1
3449
3449
First loop done...
3450
1
3449
3449
First loop done...
3450
1
3449
3449
First loop done...
3450
1
3449
3449
First loop done...
3450
1
3449
3449
First loop done...
3450
1
3449
3449
First loop done...
3450
1
3449
3449
1
Methane
First loop done...
3455
1
3454
3454
First loop done...
3455
1
3454
3454
First loop done...
3455
1
3454
3454
First loop done...
3455
1
3454
3454
First loop done...
3455
1
3454
3454
First loop done...
3455
1
3454
3454
First loop done...
3455
1
3454
3454
First loop done...
3455
1
3454
3454
First loop done...
3455
1
3454
3454
1
Methane
First loop done...
3460
1
3459
3459
First loop done...
3460
1
3459
3459
First loop done...
3460
1
3459
3459
First loop done...
3460
1
3459
3459
First loop done...
3460
1
3459
3459
First loop done...
3460
1
3459
3459
First loop done...
3460
1
3459
3459
First loop done...
3460
1
3459
3459
First loop done...
3460
1
3459
3459
1
Methane
First loop done...
3465
1
3464
3464
First loop done...
3465
1
3464
3464
First loop done...
3465
1
3464
3464
First loop done...
3465
1
3464
3464
First loop done...
3465
1
3464
3464
First loop done...
3465
1
3464
3464
First loop done...
3465
1
3464
3464
First loop done...
3465
1
3464
3464
First loop done...
3465
1
3464
3464
1
Methane
First loop done...
3470
1
3469
3469
First loop done...
3470
1
3469
3469
First loop done...
3470
1
3469
3469
First loop done...
3470
1
3469
3469
First loop done...
3470
1
3469
3469
First loop done...
3470
1
3469
3469
First loop done...
3470
1
3469
3469
First loop done...
3470
1
3469
3469
First loop done...
3470
1
3469
3469
1
Methane
First loop done...
3475
1
3474
3474
First loop done...
3475
1
3474
3474
First loop done...
3475
1
3474
3474
First loop done...
3475
1
3474
3474
First loop done...
3475
1
3474
3474
First loop done...
3475
1
3474
3474
First loop done...
3475
1
3474
3474
First loop done...
3475
1
3474
3474
First loop done...
3475
1
3474
3474
1
Methane
First loop done...
3480
1
3479
3479
First loop done...
3480
1
3479
3479
First loop done...
3480
1
3479
3479
First loop done...
3480
1
3479
3479
First loop done...
3480
1
3479
3479
First loop done...
3480
1
3479
3479
First loop done...
3480
1
3479
3479
First loop done...
3480
1
3479
3479
First loop done...
3480
1
3479
3479
1
Methane
First loop done...
3485
1
3484
3484
First loop done...
3485
1
3484
3484
First loop done...
3485
1
3484
3484
First loop done...
3485
1
3484
3484
First loop done...
3485
1
3484
3484
First loop done...
3485
1
3484
3484
First loop done...
3485
1
3484
3484
First loop done...
3485
1
3484
3484
First loop done...
3485
1
3484
3484
1
Methane
First loop done...
3490
1
3489
3489
First loop done...
3490
1
3489
3489
First loop done...
3490
1
3489
3489
First loop done...
3490
1
3489
3489
First loop done...
3490
1
3489
3489
First loop done...
3490
1
3489
3489
First loop done...
3490
1
3489
3489
First loop done...
3490
1
3489
3489
First loop done...
3490
1
3489
3489
1
Methane
First loop done...
3495
1
3494
3494
First loop done...
3495
1
3494
3494
First loop done...
3495
1
3494
3494
First loop done...
3495
1
3494
3494
First loop done...
3495
1
3494
3494
First loop done...
3495
1
3494
3494
First loop done...
3495
1
3494
3494
First loop done...
3495
1
3494
3494
First loop done...
3495
1
3494
3494
1
Methane
First loop done...
3500
1
3499
3499
First loop done...
3500
1
3499
3499
First loop done...
3500
1
3499
3499
First loop done...
3500
1
3499
3499
First loop done...
3500
1
3499
3499
First loop done...
3500
1
3499
3499
First loop done...
3500
1
3499
3499
First loop done...
3500
1
3499
3499
First loop done...
3500
1
3499
3499
1
Methane
First loop done...
3505
1
3504
3504
First loop done...
3505
1
3504
3504
First loop done...
3505
1
3504
3504
First loop done...
3505
1
3504
3504
First loop done...
3505
1
3504
3504
First loop done...
3505
1
3504
3504
First loop done...
3505
1
3504
3504
First loop done...
3505
1
3504
3504
First loop done...
3505
1
3504
3504
1
Methane
First loop done...
3510
1
3509
3509
First loop done...
3510
1
3509
3509
First loop done...
3510
1
3509
3509
First loop done...
3510
1
3509
3509
First loop done...
3510
1
3509
3509
First loop done...
3510
1
3509
3509
First loop done...
3510
1
3509
3509
First loop done...
3510
1
3509
3509
First loop done...
3510
1
3509
3509
1
Methane
First loop done...
3515
1
3514
3514
First loop done...
3515
1
3514
3514
First loop done...
3515
1
3514
3514
First loop done...
3515
1
3514
3514
First loop done...
3515
1
3514
3514
First loop done...
3515
1
3514
3514
First loop done...
3515
1
3514
3514
First loop done...
3515
1
3514
3514
First loop done...
3515
1
3514
3514
1
Methane
First loop done...
3520
1
3519
3519
First loop done...
3520
1
3519
3519
First loop done...
3520
1
3519
3519
First loop done...
3520
1
3519
3519
First loop done...
3520
1
3519
3519
First loop done...
3520
1
3519
3519
First loop done...
3520
1
3519
3519
First loop done...
3520
1
3519
3519
First loop done...
3520
1
3519
3519
1
Methane
First loop done...
3525
1
3524
3524
First loop done...
3525
1
3524
3524
First loop done...
3525
1
3524
3524
First loop done...
3525
1
3524
3524
First loop done...
3525
1
3524
3524
First loop done...
3525
1
3524
3524
First loop done...
3525
1
3524
3524
First loop done...
3525
1
3524
3524
First loop done...
3525
1
3524
3524
1
Methane
First loop done...
3530
1
3529
3529
First loop done...
3530
1
3529
3529
First loop done...
3530
1
3529
3529
First loop done...
3530
1
3529
3529
First loop done...
3530
1
3529
3529
First loop done...
3530
1
3529
3529
First loop done...
3530
1
3529
3529
First loop done...
3530
1
3529
3529
First loop done...
3530
1
3529
3529
1
Methane
First loop done...
3535
1
3534
3534
First loop done...
3535
1
3534
3534
First loop done...
3535
1
3534
3534
First loop done...
3535
1
3534
3534
First loop done...
3535
1
3534
3534
First loop done...
3535
1
3534
3534
First loop done...
3535
1
3534
3534
First loop done...
3535
1
3534
3534
First loop done...
3535
1
3534
3534
1
Methane
First loop done...
3540
1
3539
3539
First loop done...
3540
1
3539
3539
First loop done...
3540
1
3539
3539
First loop done...
3540
1
3539
3539
First loop done...
3540
1
3539
3539
First loop done...
3540
1
3539
3539
First loop done...
3540
1
3539
3539
First loop done...
3540
1
3539
3539
First loop done...
3540
1
3539
3539
1
Methane
First loop done...
3545
1
3544
3544
First loop done...
3545
1
3544
3544
First loop done...
3545
1
3544
3544
First loop done...
3545
1
3544
3544
First loop done...
3545
1
3544
3544
First loop done...
3545
1
3544
3544
First loop done...
3545
1
3544
3544
First loop done...
3545
1
3544
3544
First loop done...
3545
1
3544
3544
1
Methane
First loop done...
3550
1
3549
3549
First loop done...
3550
1
3549
3549
First loop done...
3550
1
3549
3549
First loop done...
3550
1
3549
3549
First loop done...
3550
1
3549
3549
First loop done...
3550
1
3549
3549
First loop done...
3550
1
3549
3549
First loop done...
3550
1
3549
3549
First loop done...
3550
1
3549
3549
1
Methane
First loop done...
3555
1
3554
3554
First loop done...
3555
1
3554
3554
First loop done...
3555
1
3554
3554
First loop done...
3555
1
3554
3554
First loop done...
3555
1
3554
3554
First loop done...
3555
1
3554
3554
First loop done...
3555
1
3554
3554
First loop done...
3555
1
3554
3554
First loop done...
3555
1
3554
3554
1
Methane
First loop done...
3560
1
3559
3559
First loop done...
3560
1
3559
3559
First loop done...
3560
1
3559
3559
First loop done...
3560
1
3559
3559
First loop done...
3560
1
3559
3559
First loop done...
3560
1
3559
3559
First loop done...
3560
1
3559
3559
First loop done...
3560
1
3559
3559
First loop done...
3560
1
3559
3559
1
Methane
First loop done...
3565
1
3564
3564
First loop done...
3565
1
3564
3564
First loop done...
3565
1
3564
3564
First loop done...
3565
1
3564
3564
First loop done...
3565
1
3564
3564
First loop done...
3565
1
3564
3564
First loop done...
3565
1
3564
3564
First loop done...
3565
1
3564
3564
First loop done...
3565
1
3564
3564
1
Methane
First loop done...
3570
1
3569
3569
First loop done...
3570
1
3569
3569
First loop done...
3570
1
3569
3569
First loop done...
3570
1
3569
3569
First loop done...
3570
1
3569
3569
First loop done...
3570
1
3569
3569
First loop done...
3570
1
3569
3569
First loop done...
3570
1
3569
3569
First loop done...
3570
1
3569
3569
1
Methane
First loop done...
3575
1
3574
3574
First loop done...
3575
1
3574
3574
First loop done...
3575
1
3574
3574
First loop done...
3575
1
3574
3574
First loop done...
3575
1
3574
3574
First loop done...
3575
1
3574
3574
First loop done...
3575
1
3574
3574
First loop done...
3575
1
3574
3574
First loop done...
3575
1
3574
3574
1
Methane
First loop done...
3580
1
3579
3579
First loop done...
3580
1
3579
3579
First loop done...
3580
1
3579
3579
First loop done...
3580
1
3579
3579
First loop done...
3580
1
3579
3579
First loop done...
3580
1
3579
3579
First loop done...
3580
1
3579
3579
First loop done...
3580
1
3579
3579
First loop done...
3580
1
3579
3579
1
Methane
First loop done...
3585
1
3584
3584
First loop done...
3585
1
3584
3584
First loop done...
3585
1
3584
3584
First loop done...
3585
1
3584
3584
First loop done...
3585
1
3584
3584
First loop done...
3585
1
3584
3584
First loop done...
3585
1
3584
3584
First loop done...
3585
1
3584
3584
First loop done...
3585
1
3584
3584
1
Methane
First loop done...
3590
1
3589
3589
First loop done...
3590
1
3589
3589
First loop done...
3590
1
3589
3589
First loop done...
3590
1
3589
3589
First loop done...
3590
1
3589
3589
First loop done...
3590
1
3589
3589
First loop done...
3590
1
3589
3589
First loop done...
3590
1
3589
3589
First loop done...
3590
1
3589
3589
1
Methane
First loop done...
3595
1
3594
3594
First loop done...
3595
1
3594
3594
First loop done...
3595
1
3594
3594
First loop done...
3595
1
3594
3594
First loop done...
3595
1
3594
3594
First loop done...
3595
1
3594
3594
First loop done...
3595
1
3594
3594
First loop done...
3595
1
3594
3594
First loop done...
3595
1
3594
3594
1
Methane
First loop done...
3600
1
3599
3599
First loop done...
3600
1
3599
3599
First loop done...
3600
1
3599
3599
First loop done...
3600
1
3599
3599
First loop done...
3600
1
3599
3599
First loop done...
3600
1
3599
3599
First loop done...
3600
1
3599
3599
First loop done...
3600
1
3599
3599
First loop done...
3600
1
3599
3599
1
Methane
First loop done...
3605
1
3604
3604
First loop done...
3605
1
3604
3604
First loop done...
3605
1
3604
3604
First loop done...
3605
1
3604
3604
First loop done...
3605
1
3604
3604
First loop done...
3605
1
3604
3604
First loop done...
3605
1
3604
3604
First loop done...
3605
1
3604
3604
First loop done...
3605
1
3604
3604
1
Methane
First loop done...
3610
1
3609
3609
First loop done...
3610
1
3609
3609
First loop done...
3610
1
3609
3609
First loop done...
3610
1
3609
3609
First loop done...
3610
1
3609
3609
First loop done...
3610
1
3609
3609
First loop done...
3610
1
3609
3609
First loop done...
3610
1
3609
3609
First loop done...
3610
1
3609
3609
1
Methane
First loop done...
3615
1
3614
3614
First loop done...
3615
1
3614
3614
First loop done...
3615
1
3614
3614
First loop done...
3615
1
3614
3614
First loop done...
3615
1
3614
3614
First loop done...
3615
1
3614
3614
First loop done...
3615
1
3614
3614
First loop done...
3615
1
3614
3614
First loop done...
3615
1
3614
3614
1
Methane
First loop done...
3620
1
3619
3619
First loop done...
3620
1
3619
3619
First loop done...
3620
1
3619
3619
First loop done...
3620
1
3619
3619
First loop done...
3620
1
3619
3619
First loop done...
3620
1
3619
3619
First loop done...
3620
1
3619
3619
First loop done...
3620
1
3619
3619
First loop done...
3620
1
3619
3619
1
Methane
First loop done...
3625
1
3624
3624
First loop done...
3625
1
3624
3624
First loop done...
3625
1
3624
3624
First loop done...
3625
1
3624
3624
First loop done...
3625
1
3624
3624
First loop done...
3625
1
3624
3624
First loop done...
3625
1
3624
3624
First loop done...
3625
1
3624
3624
First loop done...
3625
1
3624
3624
1
Methane
First loop done...
3630
1
3629
3629
First loop done...
3630
1
3629
3629
First loop done...
3630
1
3629
3629
First loop done...
3630
1
3629
3629
First loop done...
3630
1
3629
3629
First loop done...
3630
1
3629
3629
First loop done...
3630
1
3629
3629
First loop done...
3630
1
3629
3629
First loop done...
3630
1
3629
3629
1
Methane
First loop done...
3635
1
3634
3634
First loop done...
3635
1
3634
3634
First loop done...
3635
1
3634
3634
First loop done...
3635
1
3634
3634
First loop done...
3635
1
3634
3634
First loop done...
3635
1
3634
3634
First loop done...
3635
1
3634
3634
First loop done...
3635
1
3634
3634
First loop done...
3635
1
3634
3634
1
Methane
First loop done...
3640
1
3639
3639
First loop done...
3640
1
3639
3639
First loop done...
3640
1
3639
3639
First loop done...
3640
1
3639
3639
First loop done...
3640
1
3639
3639
First loop done...
3640
1
3639
3639
First loop done...
3640
1
3639
3639
First loop done...
3640
1
3639
3639
First loop done...
3640
1
3639
3639
1
Methane
First loop done...
3645
1
3644
3644
First loop done...
3645
1
3644
3644
First loop done...
3645
1
3644
3644
First loop done...
3645
1
3644
3644
First loop done...
3645
1
3644
3644
First loop done...
3645
1
3644
3644
First loop done...
3645
1
3644
3644
First loop done...
3645
1
3644
3644
First loop done...
3645
1
3644
3644
1
Methane
First loop done...
3650
1
3649
3649
First loop done...
3650
1
3649
3649
First loop done...
3650
1
3649
3649
First loop done...
3650
1
3649
3649
First loop done...
3650
1
3649
3649
First loop done...
3650
1
3649
3649
First loop done...
3650
1
3649
3649
First loop done...
3650
1
3649
3649
First loop done...
3650
1
3649
3649
1
Methane
First loop done...
3655
1
3654
3654
First loop done...
3655
1
3654
3654
First loop done...
3655
1
3654
3654
First loop done...
3655
1
3654
3654
First loop done...
3655
1
3654
3654
First loop done...
3655
1
3654
3654
First loop done...
3655
1
3654
3654
First loop done...
3655
1
3654
3654
First loop done...
3655
1
3654
3654
1
Methane
First loop done...
3660
1
3659
3659
First loop done...
3660
1
3659
3659
First loop done...
3660
1
3659
3659
First loop done...
3660
1
3659
3659
First loop done...
3660
1
3659
3659
First loop done...
3660
1
3659
3659
First loop done...
3660
1
3659
3659
First loop done...
3660
1
3659
3659
First loop done...
3660
1
3659
3659
1
Methane
First loop done...
3665
1
3664
3664
First loop done...
3665
1
3664
3664
First loop done...
3665
1
3664
3664
First loop done...
3665
1
3664
3664
First loop done...
3665
1
3664
3664
First loop done...
3665
1
3664
3664
First loop done...
3665
1
3664
3664
First loop done...
3665
1
3664
3664
First loop done...
3665
1
3664
3664
1
Methane
First loop done...
3670
1
3669
3669
First loop done...
3670
1
3669
3669
First loop done...
3670
1
3669
3669
First loop done...
3670
1
3669
3669
First loop done...
3670
1
3669
3669
First loop done...
3670
1
3669
3669
First loop done...
3670
1
3669
3669
First loop done...
3670
1
3669
3669
First loop done...
3670
1
3669
3669
1
Methane
First loop done...
3675
1
3674
3674
First loop done...
3675
1
3674
3674
First loop done...
3675
1
3674
3674
First loop done...
3675
1
3674
3674
First loop done...
3675
1
3674
3674
First loop done...
3675
1
3674
3674
First loop done...
3675
1
3674
3674
First loop done...
3675
1
3674
3674
First loop done...
3675
1
3674
3674
1
Methane
First loop done...
3680
1
3679
3679
First loop done...
3680
1
3679
3679
First loop done...
3680
1
3679
3679
First loop done...
3680
1
3679
3679
First loop done...
3680
1
3679
3679
First loop done...
3680
1
3679
3679
First loop done...
3680
1
3679
3679
First loop done...
3680
1
3679
3679
First loop done...
3680
1
3679
3679
1
Methane
First loop done...
3685
1
3684
3684
First loop done...
3685
1
3684
3684
First loop done...
3685
1
3684
3684
First loop done...
3685
1
3684
3684
First loop done...
3685
1
3684
3684
First loop done...
3685
1
3684
3684
First loop done...
3685
1
3684
3684
First loop done...
3685
1
3684
3684
First loop done...
3685
1
3684
3684
1
Methane
First loop done...
3690
1
3689
3689
First loop done...
3690
1
3689
3689
First loop done...
3690
1
3689
3689
First loop done...
3690
1
3689
3689
First loop done...
3690
1
3689
3689
First loop done...
3690
1
3689
3689
First loop done...
3690
1
3689
3689
First loop done...
3690
1
3689
3689
First loop done...
3690
1
3689
3689
1
Methane
First loop done...
3695
1
3694
3694
First loop done...
3695
1
3694
3694
First loop done...
3695
1
3694
3694
First loop done...
3695
1
3694
3694
First loop done...
3695
1
3694
3694
First loop done...
3695
1
3694
3694
First loop done...
3695
1
3694
3694
First loop done...
3695
1
3694
3694
First loop done...
3695
1
3694
3694
1
Methane
First loop done...
3700
1
3699
3699
First loop done...
3700
1
3699
3699
First loop done...
3700
1
3699
3699
First loop done...
3700
1
3699
3699
First loop done...
3700
1
3699
3699
First loop done...
3700
1
3699
3699
First loop done...
3700
1
3699
3699
First loop done...
3700
1
3699
3699
First loop done...
3700
1
3699
3699
1
Methane
First loop done...
3705
1
3704
3704
First loop done...
3705
1
3704
3704
First loop done...
3705
1
3704
3704
First loop done...
3705
1
3704
3704
First loop done...
3705
1
3704
3704
First loop done...
3705
1
3704
3704
First loop done...
3705
1
3704
3704
First loop done...
3705
1
3704
3704
First loop done...
3705
1
3704
3704
1
Methane
First loop done...
3710
1
3709
3709
First loop done...
3710
1
3709
3709
First loop done...
3710
1
3709
3709
First loop done...
3710
1
3709
3709
First loop done...
3710
1
3709
3709
First loop done...
3710
1
3709
3709
First loop done...
3710
1
3709
3709
First loop done...
3710
1
3709
3709
First loop done...
3710
1
3709
3709
1
Methane
First loop done...
3715
1
3714
3714
First loop done...
3715
1
3714
3714
First loop done...
3715
1
3714
3714
First loop done...
3715
1
3714
3714
First loop done...
3715
1
3714
3714
First loop done...
3715
1
3714
3714
First loop done...
3715
1
3714
3714
First loop done...
3715
1
3714
3714
First loop done...
3715
1
3714
3714
1
Methane
First loop done...
3720
1
3719
3719
First loop done...
3720
1
3719
3719
First loop done...
3720
1
3719
3719
First loop done...
3720
1
3719
3719
First loop done...
3720
1
3719
3719
First loop done...
3720
1
3719
3719
First loop done...
3720
1
3719
3719
First loop done...
3720
1
3719
3719
First loop done...
3720
1
3719
3719
1
Methane
First loop done...
3725
1
3724
3724
First loop done...
3725
1
3724
3724
First loop done...
3725
1
3724
3724
First loop done...
3725
1
3724
3724
First loop done...
3725
1
3724
3724
First loop done...
3725
1
3724
3724
First loop done...
3725
1
3724
3724
First loop done...
3725
1
3724
3724
First loop done...
3725
1
3724
3724
1
Methane
First loop done...
3730
1
3729
3729
First loop done...
3730
1
3729
3729
First loop done...
3730
1
3729
3729
First loop done...
3730
1
3729
3729
First loop done...
3730
1
3729
3729
First loop done...
3730
1
3729
3729
First loop done...
3730
1
3729
3729
First loop done...
3730
1
3729
3729
First loop done...
3730
1
3729
3729
1
Methane
First loop done...
3735
1
3734
3734
First loop done...
3735
1
3734
3734
First loop done...
3735
1
3734
3734
First loop done...
3735
1
3734
3734
First loop done...
3735
1
3734
3734
First loop done...
3735
1
3734
3734
First loop done...
3735
1
3734
3734
First loop done...
3735
1
3734
3734
First loop done...
3735
1
3734
3734
1
Methane
First loop done...
3740
1
3739
3739
First loop done...
3740
1
3739
3739
First loop done...
3740
1
3739
3739
First loop done...
3740
1
3739
3739
First loop done...
3740
1
3739
3739
First loop done...
3740
1
3739
3739
First loop done...
3740
1
3739
3739
First loop done...
3740
1
3739
3739
First loop done...
3740
1
3739
3739
1
Methane
First loop done...
3745
1
3744
3744
First loop done...
3745
1
3744
3744
First loop done...
3745
1
3744
3744
First loop done...
3745
1
3744
3744
First loop done...
3745
1
3744
3744
First loop done...
3745
1
3744
3744
First loop done...
3745
1
3744
3744
First loop done...
3745
1
3744
3744
First loop done...
3745
1
3744
3744
1
Methane
First loop done...
3750
1
3749
3749
First loop done...
3750
1
3749
3749
First loop done...
3750
1
3749
3749
First loop done...
3750
1
3749
3749
First loop done...
3750
1
3749
3749
First loop done...
3750
1
3749
3749
First loop done...
3750
1
3749
3749
First loop done...
3750
1
3749
3749
First loop done...
3750
1
3749
3749
1
Methane
First loop done...
3755
1
3754
3754
First loop done...
3755
1
3754
3754
First loop done...
3755
1
3754
3754
First loop done...
3755
1
3754
3754
First loop done...
3755
1
3754
3754
First loop done...
3755
1
3754
3754
First loop done...
3755
1
3754
3754
First loop done...
3755
1
3754
3754
First loop done...
3755
1
3754
3754
1
Methane
First loop done...
3760
1
3759
3759
First loop done...
3760
1
3759
3759
First loop done...
3760
1
3759
3759
First loop done...
3760
1
3759
3759
First loop done...
3760
1
3759
3759
First loop done...
3760
1
3759
3759
First loop done...
3760
1
3759
3759
First loop done...
3760
1
3759
3759
First loop done...
3760
1
3759
3759
1
Methane
First loop done...
3765
1
3764
3764
First loop done...
3765
1
3764
3764
First loop done...
3765
1
3764
3764
First loop done...
3765
1
3764
3764
First loop done...
3765
1
3764
3764
First loop done...
3765
1
3764
3764
First loop done...
3765
1
3764
3764
First loop done...
3765
1
3764
3764
First loop done...
3765
1
3764
3764
1
Methane
First loop done...
3770
1
3769
3769
First loop done...
3770
1
3769
3769
First loop done...
3770
1
3769
3769
First loop done...
3770
1
3769
3769
First loop done...
3770
1
3769
3769
First loop done...
3770
1
3769
3769
First loop done...
3770
1
3769
3769
First loop done...
3770
1
3769
3769
First loop done...
3770
1
3769
3769
1
Methane
First loop done...
3775
1
3774
3774
First loop done...
3775
1
3774
3774
First loop done...
3775
1
3774
3774
First loop done...
3775
1
3774
3774
First loop done...
3775
1
3774
3774
First loop done...
3775
1
3774
3774
First loop done...
3775
1
3774
3774
First loop done...
3775
1
3774
3774
First loop done...
3775
1
3774
3774
1
Methane
First loop done...
3780
1
3779
3779
First loop done...
3780
1
3779
3779
First loop done...
3780
1
3779
3779
First loop done...
3780
1
3779
3779
First loop done...
3780
1
3779
3779
First loop done...
3780
1
3779
3779
First loop done...
3780
1
3779
3779
First loop done...
3780
1
3779
3779
First loop done...
3780
1
3779
3779
1
Methane
First loop done...
3785
1
3784
3784
First loop done...
3785
1
3784
3784
First loop done...
3785
1
3784
3784
First loop done...
3785
1
3784
3784
First loop done...
3785
1
3784
3784
First loop done...
3785
1
3784
3784
First loop done...
3785
1
3784
3784
First loop done...
3785
1
3784
3784
First loop done...
3785
1
3784
3784
1
Methane
First loop done...
3790
1
3789
3789
First loop done...
3790
1
3789
3789
First loop done...
3790
1
3789
3789
First loop done...
3790
1
3789
3789
First loop done...
3790
1
3789
3789
First loop done...
3790
1
3789
3789
First loop done...
3790
1
3789
3789
First loop done...
3790
1
3789
3789
First loop done...
3790
1
3789
3789
1
Methane
First loop done...
3795
1
3794
3794
First loop done...
3795
1
3794
3794
First loop done...
3795
1
3794
3794
First loop done...
3795
1
3794
3794
First loop done...
3795
1
3794
3794
First loop done...
3795
1
3794
3794
First loop done...
3795
1
3794
3794
First loop done...
3795
1
3794
3794
First loop done...
3795
1
3794
3794
1
Methane
First loop done...
3800
1
3799
3799
First loop done...
3800
1
3799
3799
First loop done...
3800
1
3799
3799
First loop done...
3800
1
3799
3799
First loop done...
3800
1
3799
3799
First loop done...
3800
1
3799
3799
First loop done...
3800
1
3799
3799
First loop done...
3800
1
3799
3799
First loop done...
3800
1
3799
3799
1
Methane
First loop done...
3805
1
3804
3804
First loop done...
3805
1
3804
3804
First loop done...
3805
1
3804
3804
First loop done...
3805
1
3804
3804
First loop done...
3805
1
3804
3804
First loop done...
3805
1
3804
3804
First loop done...
3805
1
3804
3804
First loop done...
3805
1
3804
3804
First loop done...
3805
1
3804
3804
1
Methane
First loop done...
3810
1
3809
3809
First loop done...
3810
1
3809
3809
First loop done...
3810
1
3809
3809
First loop done...
3810
1
3809
3809
First loop done...
3810
1
3809
3809
First loop done...
3810
1
3809
3809
First loop done...
3810
1
3809
3809
First loop done...
3810
1
3809
3809
First loop done...
3810
1
3809
3809
1
Methane
First loop done...
3815
1
3814
3814
First loop done...
3815
1
3814
3814
First loop done...
3815
1
3814
3814
First loop done...
3815
1
3814
3814
First loop done...
3815
1
3814
3814
First loop done...
3815
1
3814
3814
First loop done...
3815
1
3814
3814
First loop done...
3815
1
3814
3814
First loop done...
3815
1
3814
3814
1
Methane
First loop done...
3820
1
3819
3819
First loop done...
3820
1
3819
3819
First loop done...
3820
1
3819
3819
First loop done...
3820
1
3819
3819
First loop done...
3820
1
3819
3819
First loop done...
3820
1
3819
3819
First loop done...
3820
1
3819
3819
First loop done...
3820
1
3819
3819
First loop done...
3820
1
3819
3819
1
Methane
First loop done...
3825
1
3824
3824
First loop done...
3825
1
3824
3824
First loop done...
3825
1
3824
3824
First loop done...
3825
1
3824
3824
First loop done...
3825
1
3824
3824
First loop done...
3825
1
3824
3824
First loop done...
3825
1
3824
3824
First loop done...
3825
1
3824
3824
First loop done...
3825
1
3824
3824
1
Methane
First loop done...
3830
1
3829
3829
First loop done...
3830
1
3829
3829
First loop done...
3830
1
3829
3829
First loop done...
3830
1
3829
3829
First loop done...
3830
1
3829
3829
First loop done...
3830
1
3829
3829
First loop done...
3830
1
3829
3829
First loop done...
3830
1
3829
3829
First loop done...
3830
1
3829
3829
1
Methane
First loop done...
3835
1
3834
3834
First loop done...
3835
1
3834
3834
First loop done...
3835
1
3834
3834
First loop done...
3835
1
3834
3834
First loop done...
3835
1
3834
3834
First loop done...
3835
1
3834
3834
First loop done...
3835
1
3834
3834
First loop done...
3835
1
3834
3834
First loop done...
3835
1
3834
3834
1
Methane
First loop done...
3840
1
3839
3839
First loop done...
3840
1
3839
3839
First loop done...
3840
1
3839
3839
First loop done...
3840
1
3839
3839
First loop done...
3840
1
3839
3839
First loop done...
3840
1
3839
3839
First loop done...
3840
1
3839
3839
First loop done...
3840
1
3839
3839
First loop done...
3840
1
3839
3839
1
Methane
First loop done...
3845
1
3844
3844
First loop done...
3845
1
3844
3844
First loop done...
3845
1
3844
3844
First loop done...
3845
1
3844
3844
First loop done...
3845
1
3844
3844
First loop done...
3845
1
3844
3844
First loop done...
3845
1
3844
3844
First loop done...
3845
1
3844
3844
First loop done...
3845
1
3844
3844
1
Methane
First loop done...
3850
1
3849
3849
First loop done...
3850
1
3849
3849
First loop done...
3850
1
3849
3849
First loop done...
3850
1
3849
3849
First loop done...
3850
1
3849
3849
First loop done...
3850
1
3849
3849
First loop done...
3850
1
3849
3849
First loop done...
3850
1
3849
3849
First loop done...
3850
1
3849
3849
1
Methane
First loop done...
3855
1
3854
3854
First loop done...
3855
1
3854
3854
First loop done...
3855
1
3854
3854
First loop done...
3855
1
3854
3854
First loop done...
3855
1
3854
3854
First loop done...
3855
1
3854
3854
First loop done...
3855
1
3854
3854
First loop done...
3855
1
3854
3854
First loop done...
3855
1
3854
3854
1
Methane
First loop done...
3860
1
3859
3859
First loop done...
3860
1
3859
3859
First loop done...
3860
1
3859
3859
First loop done...
3860
1
3859
3859
First loop done...
3860
1
3859
3859
First loop done...
3860
1
3859
3859
First loop done...
3860
1
3859
3859
First loop done...
3860
1
3859
3859
First loop done...
3860
1
3859
3859
1
Methane
First loop done...
3865
1
3864
3864
First loop done...
3865
1
3864
3864
First loop done...
3865
1
3864
3864
First loop done...
3865
1
3864
3864
First loop done...
3865
1
3864
3864
First loop done...
3865
1
3864
3864
First loop done...
3865
1
3864
3864
First loop done...
3865
1
3864
3864
First loop done...
3865
1
3864
3864
1
Methane
First loop done...
3870
1
3869
3869
First loop done...
3870
1
3869
3869
First loop done...
3870
1
3869
3869
First loop done...
3870
1
3869
3869
First loop done...
3870
1
3869
3869
First loop done...
3870
1
3869
3869
First loop done...
3870
1
3869
3869
First loop done...
3870
1
3869
3869
First loop done...
3870
1
3869
3869
1
Methane
First loop done...
3875
1
3874
3874
First loop done...
3875
1
3874
3874
First loop done...
3875
1
3874
3874
First loop done...
3875
1
3874
3874
First loop done...
3875
1
3874
3874
First loop done...
3875
1
3874
3874
First loop done...
3875
1
3874
3874
First loop done...
3875
1
3874
3874
First loop done...
3875
1
3874
3874
1
Methane
First loop done...
3880
1
3879
3879
First loop done...
3880
1
3879
3879
First loop done...
3880
1
3879
3879
First loop done...
3880
1
3879
3879
First loop done...
3880
1
3879
3879
First loop done...
3880
1
3879
3879
First loop done...
3880
1
3879
3879
First loop done...
3880
1
3879
3879
First loop done...
3880
1
3879
3879
1
Methane
First loop done...
3885
1
3884
3884
First loop done...
3885
1
3884
3884
First loop done...
3885
1
3884
3884
First loop done...
3885
1
3884
3884
First loop done...
3885
1
3884
3884
First loop done...
3885
1
3884
3884
First loop done...
3885
1
3884
3884
First loop done...
3885
1
3884
3884
First loop done...
3885
1
3884
3884
1
Methane
First loop done...
3890
1
3889
3889
First loop done...
3890
1
3889
3889
First loop done...
3890
1
3889
3889
First loop done...
3890
1
3889
3889
First loop done...
3890
1
3889
3889
First loop done...
3890
1
3889
3889
First loop done...
3890
1
3889
3889
First loop done...
3890
1
3889
3889
First loop done...
3890
1
3889
3889
1
Methane
First loop done...
3895
1
3894
3894
First loop done...
3895
1
3894
3894
First loop done...
3895
1
3894
3894
First loop done...
3895
1
3894
3894
First loop done...
3895
1
3894
3894
First loop done...
3895
1
3894
3894
First loop done...
3895
1
3894
3894
First loop done...
3895
1
3894
3894
First loop done...
3895
1
3894
3894
1
Methane
First loop done...
3900
1
3899
3899
First loop done...
3900
1
3899
3899
First loop done...
3900
1
3899
3899
First loop done...
3900
1
3899
3899
First loop done...
3900
1
3899
3899
First loop done...
3900
1
3899
3899
First loop done...
3900
1
3899
3899
First loop done...
3900
1
3899
3899
First loop done...
3900
1
3899
3899
1
Methane
First loop done...
3905
1
3904
3904
First loop done...
3905
1
3904
3904
First loop done...
3905
1
3904
3904
First loop done...
3905
1
3904
3904
First loop done...
3905
1
3904
3904
First loop done...
3905
1
3904
3904
First loop done...
3905
1
3904
3904
First loop done...
3905
1
3904
3904
First loop done...
3905
1
3904
3904
1
Methane
First loop done...
3910
1
3909
3909
First loop done...
3910
1
3909
3909
First loop done...
3910
1
3909
3909
First loop done...
3910
1
3909
3909
First loop done...
3910
1
3909
3909
First loop done...
3910
1
3909
3909
First loop done...
3910
1
3909
3909
First loop done...
3910
1
3909
3909
First loop done...
3910
1
3909
3909
1
Methane
First loop done...
3915
1
3914
3914
First loop done...
3915
1
3914
3914
First loop done...
3915
1
3914
3914
First loop done...
3915
1
3914
3914
First loop done...
3915
1
3914
3914
First loop done...
3915
1
3914
3914
First loop done...
3915
1
3914
3914
First loop done...
3915
1
3914
3914
First loop done...
3915
1
3914
3914
1
Methane
First loop done...
3920
1
3919
3919
First loop done...
3920
1
3919
3919
First loop done...
3920
1
3919
3919
First loop done...
3920
1
3919
3919
First loop done...
3920
1
3919
3919
First loop done...
3920
1
3919
3919
First loop done...
3920
1
3919
3919
First loop done...
3920
1
3919
3919
First loop done...
3920
1
3919
3919
1
Methane
First loop done...
3925
1
3924
3924
First loop done...
3925
1
3924
3924
First loop done...
3925
1
3924
3924
First loop done...
3925
1
3924
3924
First loop done...
3925
1
3924
3924
First loop done...
3925
1
3924
3924
First loop done...
3925
1
3924
3924
First loop done...
3925
1
3924
3924
First loop done...
3925
1
3924
3924
1
Methane
First loop done...
3930
1
3929
3929
First loop done...
3930
1
3929
3929
First loop done...
3930
1
3929
3929
First loop done...
3930
1
3929
3929
First loop done...
3930
1
3929
3929
First loop done...
3930
1
3929
3929
First loop done...
3930
1
3929
3929
First loop done...
3930
1
3929
3929
First loop done...
3930
1
3929
3929
1
Methane
First loop done...
3935
1
3934
3934
First loop done...
3935
1
3934
3934
First loop done...
3935
1
3934
3934
First loop done...
3935
1
3934
3934
First loop done...
3935
1
3934
3934
First loop done...
3935
1
3934
3934
First loop done...
3935
1
3934
3934
First loop done...
3935
1
3934
3934
First loop done...
3935
1
3934
3934
1
Methane
First loop done...
3940
1
3939
3939
First loop done...
3940
1
3939
3939
First loop done...
3940
1
3939
3939
First loop done...
3940
1
3939
3939
First loop done...
3940
1
3939
3939
First loop done...
3940
1
3939
3939
First loop done...
3940
1
3939
3939
First loop done...
3940
1
3939
3939
First loop done...
3940
1
3939
3939
1
Methane
First loop done...
3945
1
3944
3944
First loop done...
3945
1
3944
3944
First loop done...
3945
1
3944
3944
First loop done...
3945
1
3944
3944
First loop done...
3945
1
3944
3944
First loop done...
3945
1
3944
3944
First loop done...
3945
1
3944
3944
First loop done...
3945
1
3944
3944
First loop done...
3945
1
3944
3944
1
Methane
First loop done...
3950
1
3949
3949
First loop done...
3950
1
3949
3949
First loop done...
3950
1
3949
3949
First loop done...
3950
1
3949
3949
First loop done...
3950
1
3949
3949
First loop done...
3950
1
3949
3949
First loop done...
3950
1
3949
3949
First loop done...
3950
1
3949
3949
First loop done...
3950
1
3949
3949
1
Methane
First loop done...
3955
1
3954
3954
First loop done...
3955
1
3954
3954
First loop done...
3955
1
3954
3954
First loop done...
3955
1
3954
3954
First loop done...
3955
1
3954
3954
First loop done...
3955
1
3954
3954
First loop done...
3955
1
3954
3954
First loop done...
3955
1
3954
3954
First loop done...
3955
1
3954
3954
1
Methane
First loop done...
3960
1
3959
3959
First loop done...
3960
1
3959
3959
First loop done...
3960
1
3959
3959
First loop done...
3960
1
3959
3959
First loop done...
3960
1
3959
3959
First loop done...
3960
1
3959
3959
First loop done...
3960
1
3959
3959
First loop done...
3960
1
3959
3959
First loop done...
3960
1
3959
3959
1
Methane
First loop done...
3965
1
3964
3964
First loop done...
3965
1
3964
3964
First loop done...
3965
1
3964
3964
First loop done...
3965
1
3964
3964
First loop done...
3965
1
3964
3964
First loop done...
3965
1
3964
3964
First loop done...
3965
1
3964
3964
First loop done...
3965
1
3964
3964
First loop done...
3965
1
3964
3964
1
Methane
First loop done...
3970
1
3969
3969
First loop done...
3970
1
3969
3969
First loop done...
3970
1
3969
3969
First loop done...
3970
1
3969
3969
First loop done...
3970
1
3969
3969
First loop done...
3970
1
3969
3969
First loop done...
3970
1
3969
3969
First loop done...
3970
1
3969
3969
First loop done...
3970
1
3969
3969
1
Methane
First loop done...
3975
1
3974
3974
First loop done...
3975
1
3974
3974
First loop done...
3975
1
3974
3974
First loop done...
3975
1
3974
3974
First loop done...
3975
1
3974
3974
First loop done...
3975
1
3974
3974
First loop done...
3975
1
3974
3974
First loop done...
3975
1
3974
3974
First loop done...
3975
1
3974
3974
1
Methane
First loop done...
3980
1
3979
3979
First loop done...
3980
1
3979
3979
First loop done...
3980
1
3979
3979
First loop done...
3980
1
3979
3979
First loop done...
3980
1
3979
3979
First loop done...
3980
1
3979
3979
First loop done...
3980
1
3979
3979
First loop done...
3980
1
3979
3979
First loop done...
3980
1
3979
3979
1
Methane
First loop done...
3985
1
3984
3984
First loop done...
3985
1
3984
3984
First loop done...
3985
1
3984
3984
First loop done...
3985
1
3984
3984
First loop done...
3985
1
3984
3984
First loop done...
3985
1
3984
3984
First loop done...
3985
1
3984
3984
First loop done...
3985
1
3984
3984
First loop done...
3985
1
3984
3984
1
Methane
First loop done...
3990
1
3989
3989
First loop done...
3990
1
3989
3989
First loop done...
3990
1
3989
3989
First loop done...
3990
1
3989
3989
First loop done...
3990
1
3989
3989
First loop done...
3990
1
3989
3989
First loop done...
3990
1
3989
3989
First loop done...
3990
1
3989
3989
First loop done...
3990
1
3989
3989
1
Methane
First loop done...
3995
1
3994
3994
First loop done...
3995
1
3994
3994
First loop done...
3995
1
3994
3994
First loop done...
3995
1
3994
3994
First loop done...
3995
1
3994
3994
First loop done...
3995
1
3994
3994
First loop done...
3995
1
3994
3994
First loop done...
3995
1
3994
3994
First loop done...
3995
1
3994
3994
1
Methane
First loop done...
4000
1
3999
3999
First loop done...
4000
1
3999
3999
First loop done...
4000
1
3999
3999
First loop done...
4000
1
3999
3999
First loop done...
4000
1
3999
3999
First loop done...
4000
1
3999
3999
First loop done...
4000
1
3999
3999
First loop done...
4000
1
3999
3999
First loop done...
4000
1
3999
3999
1
Methane
First loop done...
4005
1
4004
4004
First loop done...
4005
1
4004
4004
First loop done...
4005
1
4004
4004
First loop done...
4005
1
4004
4004
First loop done...
4005
1
4004
4004
First loop done...
4005
1
4004
4004
First loop done...
4005
1
4004
4004
First loop done...
4005
1
4004
4004
First loop done...
4005
1
4004
4004
1
Methane
First loop done...
4010
1
4009
4009
First loop done...
4010
1
4009
4009
First loop done...
4010
1
4009
4009
First loop done...
4010
1
4009
4009
First loop done...
4010
1
4009
4009
First loop done...
4010
1
4009
4009
First loop done...
4010
1
4009
4009
First loop done...
4010
1
4009
4009
First loop done...
4010
1
4009
4009
1
Methane
First loop done...
4015
1
4014
4014
First loop done...
4015
1
4014
4014
First loop done...
4015
1
4014
4014
First loop done...
4015
1
4014
4014
First loop done...
4015
1
4014
4014
First loop done...
4015
1
4014
4014
First loop done...
4015
1
4014
4014
First loop done...
4015
1
4014
4014
First loop done...
4015
1
4014
4014
1
Methane
First loop done...
4020
1
4019
4019
First loop done...
4020
1
4019
4019
First loop done...
4020
1
4019
4019
First loop done...
4020
1
4019
4019
First loop done...
4020
1
4019
4019
First loop done...
4020
1
4019
4019
First loop done...
4020
1
4019
4019
First loop done...
4020
1
4019
4019
First loop done...
4020
1
4019
4019
1
Methane
First loop done...
4025
1
4024
4024
First loop done...
4025
1
4024
4024
First loop done...
4025
1
4024
4024
First loop done...
4025
1
4024
4024
First loop done...
4025
1
4024
4024
First loop done...
4025
1
4024
4024
First loop done...
4025
1
4024
4024
First loop done...
4025
1
4024
4024
First loop done...
4025
1
4024
4024
1
Methane
First loop done...
4030
1
4029
4029
First loop done...
4030
1
4029
4029
First loop done...
4030
1
4029
4029
First loop done...
4030
1
4029
4029
First loop done...
4030
1
4029
4029
First loop done...
4030
1
4029
4029
First loop done...
4030
1
4029
4029
First loop done...
4030
1
4029
4029
First loop done...
4030
1
4029
4029
1
Methane
First loop done...
4035
1
4034
4034
First loop done...
4035
1
4034
4034
First loop done...
4035
1
4034
4034
First loop done...
4035
1
4034
4034
First loop done...
4035
1
4034
4034
First loop done...
4035
1
4034
4034
First loop done...
4035
1
4034
4034
First loop done...
4035
1
4034
4034
First loop done...
4035
1
4034
4034
1
Methane
First loop done...
4040
1
4039
4039
First loop done...
4040
1
4039
4039
First loop done...
4040
1
4039
4039
First loop done...
4040
1
4039
4039
First loop done...
4040
1
4039
4039
First loop done...
4040
1
4039
4039
First loop done...
4040
1
4039
4039
First loop done...
4040
1
4039
4039
First loop done...
4040
1
4039
4039
1
Methane
First loop done...
4045
1
4044
4044
First loop done...
4045
1
4044
4044
First loop done...
4045
1
4044
4044
First loop done...
4045
1
4044
4044
First loop done...
4045
1
4044
4044
First loop done...
4045
1
4044
4044
First loop done...
4045
1
4044
4044
First loop done...
4045
1
4044
4044
First loop done...
4045
1
4044
4044
1
Methane
First loop done...
4050
1
4049
4049
First loop done...
4050
1
4049
4049
First loop done...
4050
1
4049
4049
First loop done...
4050
1
4049
4049
First loop done...
4050
1
4049
4049
First loop done...
4050
1
4049
4049
First loop done...
4050
1
4049
4049
First loop done...
4050
1
4049
4049
First loop done...
4050
1
4049
4049
1
Methane
First loop done...
4055
1
4054
4054
First loop done...
4055
1
4054
4054
First loop done...
4055
1
4054
4054
First loop done...
4055
1
4054
4054
First loop done...
4055
1
4054
4054
First loop done...
4055
1
4054
4054
First loop done...
4055
1
4054
4054
First loop done...
4055
1
4054
4054
First loop done...
4055
1
4054
4054
1
Methane
First loop done...
4060
1
4059
4059
First loop done...
4060
1
4059
4059
First loop done...
4060
1
4059
4059
First loop done...
4060
1
4059
4059
First loop done...
4060
1
4059
4059
First loop done...
4060
1
4059
4059
First loop done...
4060
1
4059
4059
First loop done...
4060
1
4059
4059
First loop done...
4060
1
4059
4059
1
Methane
First loop done...
4065
1
4064
4064
First loop done...
4065
1
4064
4064
First loop done...
4065
1
4064
4064
First loop done...
4065
1
4064
4064
First loop done...
4065
1
4064
4064
First loop done...
4065
1
4064
4064
First loop done...
4065
1
4064
4064
First loop done...
4065
1
4064
4064
First loop done...
4065
1
4064
4064
1
Methane
First loop done...
4070
1
4069
4069
First loop done...
4070
1
4069
4069
First loop done...
4070
1
4069
4069
First loop done...
4070
1
4069
4069
First loop done...
4070
1
4069
4069
First loop done...
4070
1
4069
4069
First loop done...
4070
1
4069
4069
First loop done...
4070
1
4069
4069
First loop done...
4070
1
4069
4069
1
Methane
First loop done...
4075
1
4074
4074
First loop done...
4075
1
4074
4074
First loop done...
4075
1
4074
4074
First loop done...
4075
1
4074
4074
First loop done...
4075
1
4074
4074
First loop done...
4075
1
4074
4074
First loop done...
4075
1
4074
4074
First loop done...
4075
1
4074
4074
First loop done...
4075
1
4074
4074
1
Methane
First loop done...
4080
1
4079
4079
First loop done...
4080
1
4079
4079
First loop done...
4080
1
4079
4079
First loop done...
4080
1
4079
4079
First loop done...
4080
1
4079
4079
First loop done...
4080
1
4079
4079
First loop done...
4080
1
4079
4079
First loop done...
4080
1
4079
4079
First loop done...
4080
1
4079
4079
1
Methane
First loop done...
4085
1
4084
4084
First loop done...
4085
1
4084
4084
First loop done...
4085
1
4084
4084
First loop done...
4085
1
4084
4084
First loop done...
4085
1
4084
4084
First loop done...
4085
1
4084
4084
First loop done...
4085
1
4084
4084
First loop done...
4085
1
4084
4084
First loop done...
4085
1
4084
4084
1
Methane
First loop done...
4090
1
4089
4089
First loop done...
4090
1
4089
4089
First loop done...
4090
1
4089
4089
First loop done...
4090
1
4089
4089
First loop done...
4090
1
4089
4089
First loop done...
4090
1
4089
4089
First loop done...
4090
1
4089
4089
First loop done...
4090
1
4089
4089
First loop done...
4090
1
4089
4089
1
Methane
First loop done...
4095
1
4094
4094
First loop done...
4095
1
4094
4094
First loop done...
4095
1
4094
4094
First loop done...
4095
1
4094
4094
First loop done...
4095
1
4094
4094
First loop done...
4095
1
4094
4094
First loop done...
4095
1
4094
4094
First loop done...
4095
1
4094
4094
First loop done...
4095
1
4094
4094
1
Methane
First loop done...
4100
1
4099
4099
First loop done...
4100
1
4099
4099
First loop done...
4100
1
4099
4099
First loop done...
4100
1
4099
4099
First loop done...
4100
1
4099
4099
First loop done...
4100
1
4099
4099
First loop done...
4100
1
4099
4099
First loop done...
4100
1
4099
4099
First loop done...
4100
1
4099
4099
1
Methane
First loop done...
4105
1
4104
4104
First loop done...
4105
1
4104
4104
First loop done...
4105
1
4104
4104
First loop done...
4105
1
4104
4104
First loop done...
4105
1
4104
4104
First loop done...
4105
1
4104
4104
First loop done...
4105
1
4104
4104
First loop done...
4105
1
4104
4104
First loop done...
4105
1
4104
4104
1
Methane
First loop done...
4110
1
4109
4109
First loop done...
4110
1
4109
4109
First loop done...
4110
1
4109
4109
First loop done...
4110
1
4109
4109
First loop done...
4110
1
4109
4109
First loop done...
4110
1
4109
4109
First loop done...
4110
1
4109
4109
First loop done...
4110
1
4109
4109
First loop done...
4110
1
4109
4109
1
Methane
First loop done...
4115
1
4114
4114
First loop done...
4115
1
4114
4114
First loop done...
4115
1
4114
4114
First loop done...
4115
1
4114
4114
First loop done...
4115
1
4114
4114
First loop done...
4115
1
4114
4114
First loop done...
4115
1
4114
4114
First loop done...
4115
1
4114
4114
First loop done...
4115
1
4114
4114
1
Methane
First loop done...
4120
1
4119
4119
First loop done...
4120
1
4119
4119
First loop done...
4120
1
4119
4119
First loop done...
4120
1
4119
4119
First loop done...
4120
1
4119
4119
First loop done...
4120
1
4119
4119
First loop done...
4120
1
4119
4119
First loop done...
4120
1
4119
4119
First loop done...
4120
1
4119
4119
1
Methane
First loop done...
4125
1
4124
4124
First loop done...
4125
1
4124
4124
First loop done...
4125
1
4124
4124
First loop done...
4125
1
4124
4124
First loop done...
4125
1
4124
4124
First loop done...
4125
1
4124
4124
First loop done...
4125
1
4124
4124
First loop done...
4125
1
4124
4124
First loop done...
4125
1
4124
4124
1
Methane
First loop done...
4130
1
4129
4129
First loop done...
4130
1
4129
4129
First loop done...
4130
1
4129
4129
First loop done...
4130
1
4129
4129
First loop done...
4130
1
4129
4129
First loop done...
4130
1
4129
4129
First loop done...
4130
1
4129
4129
First loop done...
4130
1
4129
4129
First loop done...
4130
1
4129
4129
1
Methane
First loop done...
4135
1
4134
4134
First loop done...
4135
1
4134
4134
First loop done...
4135
1
4134
4134
First loop done...
4135
1
4134
4134
First loop done...
4135
1
4134
4134
First loop done...
4135
1
4134
4134
First loop done...
4135
1
4134
4134
First loop done...
4135
1
4134
4134
First loop done...
4135
1
4134
4134
1
Methane
First loop done...
4140
1
4139
4139
First loop done...
4140
1
4139
4139
First loop done...
4140
1
4139
4139
First loop done...
4140
1
4139
4139
First loop done...
4140
1
4139
4139
First loop done...
4140
1
4139
4139
First loop done...
4140
1
4139
4139
First loop done...
4140
1
4139
4139
First loop done...
4140
1
4139
4139
1
Methane
First loop done...
4145
1
4144
4144
First loop done...
4145
1
4144
4144
First loop done...
4145
1
4144
4144
First loop done...
4145
1
4144
4144
First loop done...
4145
1
4144
4144
First loop done...
4145
1
4144
4144
First loop done...
4145
1
4144
4144
First loop done...
4145
1
4144
4144
First loop done...
4145
1
4144
4144
1
Methane
First loop done...
4150
1
4149
4149
First loop done...
4150
1
4149
4149
First loop done...
4150
1
4149
4149
First loop done...
4150
1
4149
4149
First loop done...
4150
1
4149
4149
First loop done...
4150
1
4149
4149
First loop done...
4150
1
4149
4149
First loop done...
4150
1
4149
4149
First loop done...
4150
1
4149
4149
1
Methane
First loop done...
4155
1
4154
4154
First loop done...
4155
1
4154
4154
First loop done...
4155
1
4154
4154
First loop done...
4155
1
4154
4154
First loop done...
4155
1
4154
4154
First loop done...
4155
1
4154
4154
First loop done...
4155
1
4154
4154
First loop done...
4155
1
4154
4154
First loop done...
4155
1
4154
4154
1
Methane
First loop done...
4160
1
4159
4159
First loop done...
4160
1
4159
4159
First loop done...
4160
1
4159
4159
First loop done...
4160
1
4159
4159
First loop done...
4160
1
4159
4159
First loop done...
4160
1
4159
4159
First loop done...
4160
1
4159
4159
First loop done...
4160
1
4159
4159
First loop done...
4160
1
4159
4159
1
Methane
First loop done...
4165
1
4164
4164
First loop done...
4165
1
4164
4164
First loop done...
4165
1
4164
4164
First loop done...
4165
1
4164
4164
First loop done...
4165
1
4164
4164
First loop done...
4165
1
4164
4164
First loop done...
4165
1
4164
4164
First loop done...
4165
1
4164
4164
First loop done...
4165
1
4164
4164
1
Methane
First loop done...
4170
1
4169
4169
First loop done...
4170
1
4169
4169
First loop done...
4170
1
4169
4169
First loop done...
4170
1
4169
4169
First loop done...
4170
1
4169
4169
First loop done...
4170
1
4169
4169
First loop done...
4170
1
4169
4169
First loop done...
4170
1
4169
4169
First loop done...
4170
1
4169
4169
1
Methane
First loop done...
4175
1
4174
4174
First loop done...
4175
1
4174
4174
First loop done...
4175
1
4174
4174
First loop done...
4175
1
4174
4174
First loop done...
4175
1
4174
4174
First loop done...
4175
1
4174
4174
First loop done...
4175
1
4174
4174
First loop done...
4175
1
4174
4174
First loop done...
4175
1
4174
4174
1
Methane
First loop done...
4180
1
4179
4179
First loop done...
4180
1
4179
4179
First loop done...
4180
1
4179
4179
First loop done...
4180
1
4179
4179
First loop done...
4180
1
4179
4179
First loop done...
4180
1
4179
4179
First loop done...
4180
1
4179
4179
First loop done...
4180
1
4179
4179
First loop done...
4180
1
4179
4179
1
Methane
First loop done...
4185
1
4184
4184
First loop done...
4185
1
4184
4184
First loop done...
4185
1
4184
4184
First loop done...
4185
1
4184
4184
First loop done...
4185
1
4184
4184
First loop done...
4185
1
4184
4184
First loop done...
4185
1
4184
4184
First loop done...
4185
1
4184
4184
First loop done...
4185
1
4184
4184
1
Methane
First loop done...
4190
1
4189
4189
First loop done...
4190
1
4189
4189
First loop done...
4190
1
4189
4189
First loop done...
4190
1
4189
4189
First loop done...
4190
1
4189
4189
First loop done...
4190
1
4189
4189
First loop done...
4190
1
4189
4189
First loop done...
4190
1
4189
4189
First loop done...
4190
1
4189
4189
1
Methane
First loop done...
4195
1
4194
4194
First loop done...
4195
1
4194
4194
First loop done...
4195
1
4194
4194
First loop done...
4195
1
4194
4194
First loop done...
4195
1
4194
4194
First loop done...
4195
1
4194
4194
First loop done...
4195
1
4194
4194
First loop done...
4195
1
4194
4194
First loop done...
4195
1
4194
4194
1
Methane
First loop done...
4200
1
4199
4199
First loop done...
4200
1
4199
4199
First loop done...
4200
1
4199
4199
First loop done...
4200
1
4199
4199
First loop done...
4200
1
4199
4199
First loop done...
4200
1
4199
4199
First loop done...
4200
1
4199
4199
First loop done...
4200
1
4199
4199
First loop done...
4200
1
4199
4199
1
Methane
First loop done...
4205
1
4204
4204
First loop done...
4205
1
4204
4204
First loop done...
4205
1
4204
4204
First loop done...
4205
1
4204
4204
First loop done...
4205
1
4204
4204
First loop done...
4205
1
4204
4204
First loop done...
4205
1
4204
4204
First loop done...
4205
1
4204
4204
First loop done...
4205
1
4204
4204
1
Methane
First loop done...
4210
1
4209
4209
First loop done...
4210
1
4209
4209
First loop done...
4210
1
4209
4209
First loop done...
4210
1
4209
4209
First loop done...
4210
1
4209
4209
First loop done...
4210
1
4209
4209
First loop done...
4210
1
4209
4209
First loop done...
4210
1
4209
4209
First loop done...
4210
1
4209
4209
1
Methane
First loop done...
4215
1
4214
4214
First loop done...
4215
1
4214
4214
First loop done...
4215
1
4214
4214
First loop done...
4215
1
4214
4214
First loop done...
4215
1
4214
4214
First loop done...
4215
1
4214
4214
First loop done...
4215
1
4214
4214
First loop done...
4215
1
4214
4214
First loop done...
4215
1
4214
4214
1
Methane
First loop done...
4220
1
4219
4219
First loop done...
4220
1
4219
4219
First loop done...
4220
1
4219
4219
First loop done...
4220
1
4219
4219
First loop done...
4220
1
4219
4219
First loop done...
4220
1
4219
4219
First loop done...
4220
1
4219
4219
First loop done...
4220
1
4219
4219
First loop done...
4220
1
4219
4219
1
Methane
First loop done...
4225
1
4224
4224
First loop done...
4225
1
4224
4224
First loop done...
4225
1
4224
4224
First loop done...
4225
1
4224
4224
First loop done...
4225
1
4224
4224
First loop done...
4225
1
4224
4224
First loop done...
4225
1
4224
4224
First loop done...
4225
1
4224
4224
First loop done...
4225
1
4224
4224
1
Methane
First loop done...
4230
1
4229
4229
First loop done...
4230
1
4229
4229
First loop done...
4230
1
4229
4229
First loop done...
4230
1
4229
4229
First loop done...
4230
1
4229
4229
First loop done...
4230
1
4229
4229
First loop done...
4230
1
4229
4229
First loop done...
4230
1
4229
4229
First loop done...
4230
1
4229
4229
1
Methane
First loop done...
4235
1
4234
4234
First loop done...
4235
1
4234
4234
First loop done...
4235
1
4234
4234
First loop done...
4235
1
4234
4234
First loop done...
4235
1
4234
4234
First loop done...
4235
1
4234
4234
First loop done...
4235
1
4234
4234
First loop done...
4235
1
4234
4234
First loop done...
4235
1
4234
4234
1
Methane
First loop done...
4240
1
4239
4239
First loop done...
4240
1
4239
4239
First loop done...
4240
1
4239
4239
First loop done...
4240
1
4239
4239
First loop done...
4240
1
4239
4239
First loop done...
4240
1
4239
4239
First loop done...
4240
1
4239
4239
First loop done...
4240
1
4239
4239
First loop done...
4240
1
4239
4239
1
Methane
First loop done...
4245
1
4244
4244
First loop done...
4245
1
4244
4244
First loop done...
4245
1
4244
4244
First loop done...
4245
1
4244
4244
First loop done...
4245
1
4244
4244
First loop done...
4245
1
4244
4244
First loop done...
4245
1
4244
4244
First loop done...
4245
1
4244
4244
First loop done...
4245
1
4244
4244
1
Methane
First loop done...
4250
1
4249
4249
First loop done...
4250
1
4249
4249
First loop done...
4250
1
4249
4249
First loop done...
4250
1
4249
4249
First loop done...
4250
1
4249
4249
First loop done...
4250
1
4249
4249
First loop done...
4250
1
4249
4249
First loop done...
4250
1
4249
4249
First loop done...
4250
1
4249
4249
1
Methane
First loop done...
4255
1
4254
4254
First loop done...
4255
1
4254
4254
First loop done...
4255
1
4254
4254
First loop done...
4255
1
4254
4254
First loop done...
4255
1
4254
4254
First loop done...
4255
1
4254
4254
First loop done...
4255
1
4254
4254
First loop done...
4255
1
4254
4254
First loop done...
4255
1
4254
4254
1
Methane
First loop done...
4260
1
4259
4259
First loop done...
4260
1
4259
4259
First loop done...
4260
1
4259
4259
First loop done...
4260
1
4259
4259
First loop done...
4260
1
4259
4259
First loop done...
4260
1
4259
4259
First loop done...
4260
1
4259
4259
First loop done...
4260
1
4259
4259
First loop done...
4260
1
4259
4259
1
Methane
First loop done...
4265
1
4264
4264
First loop done...
4265
1
4264
4264
First loop done...
4265
1
4264
4264
First loop done...
4265
1
4264
4264
First loop done...
4265
1
4264
4264
First loop done...
4265
1
4264
4264
First loop done...
4265
1
4264
4264
First loop done...
4265
1
4264
4264
First loop done...
4265
1
4264
4264
1
Methane
First loop done...
4270
1
4269
4269
First loop done...
4270
1
4269
4269
First loop done...
4270
1
4269
4269
First loop done...
4270
1
4269
4269
First loop done...
4270
1
4269
4269
First loop done...
4270
1
4269
4269
First loop done...
4270
1
4269
4269
First loop done...
4270
1
4269
4269
First loop done...
4270
1
4269
4269
1
Methane
First loop done...
4275
1
4274
4274
First loop done...
4275
1
4274
4274
First loop done...
4275
1
4274
4274
First loop done...
4275
1
4274
4274
First loop done...
4275
1
4274
4274
First loop done...
4275
1
4274
4274
First loop done...
4275
1
4274
4274
First loop done...
4275
1
4274
4274
First loop done...
4275
1
4274
4274
1
Methane
First loop done...
4280
1
4279
4279
First loop done...
4280
1
4279
4279
First loop done...
4280
1
4279
4279
First loop done...
4280
1
4279
4279
First loop done...
4280
1
4279
4279
First loop done...
4280
1
4279
4279
First loop done...
4280
1
4279
4279
First loop done...
4280
1
4279
4279
First loop done...
4280
1
4279
4279
1
Methane
First loop done...
4285
1
4284
4284
First loop done...
4285
1
4284
4284
First loop done...
4285
1
4284
4284
First loop done...
4285
1
4284
4284
First loop done...
4285
1
4284
4284
First loop done...
4285
1
4284
4284
First loop done...
4285
1
4284
4284
First loop done...
4285
1
4284
4284
First loop done...
4285
1
4284
4284
1
Methane
First loop done...
4290
1
4289
4289
First loop done...
4290
1
4289
4289
First loop done...
4290
1
4289
4289
First loop done...
4290
1
4289
4289
First loop done...
4290
1
4289
4289
First loop done...
4290
1
4289
4289
First loop done...
4290
1
4289
4289
First loop done...
4290
1
4289
4289
First loop done...
4290
1
4289
4289
1
Methane
First loop done...
4295
1
4294
4294
First loop done...
4295
1
4294
4294
First loop done...
4295
1
4294
4294
First loop done...
4295
1
4294
4294
First loop done...
4295
1
4294
4294
First loop done...
4295
1
4294
4294
First loop done...
4295
1
4294
4294
First loop done...
4295
1
4294
4294
First loop done...
4295
1
4294
4294
1
Methane
First loop done...
4300
1
4299
4299
First loop done...
4300
1
4299
4299
First loop done...
4300
1
4299
4299
First loop done...
4300
1
4299
4299
First loop done...
4300
1
4299
4299
First loop done...
4300
1
4299
4299
First loop done...
4300
1
4299
4299
First loop done...
4300
1
4299
4299
First loop done...
4300
1
4299
4299
1
Methane
First loop done...
4305
1
4304
4304
First loop done...
4305
1
4304
4304
First loop done...
4305
1
4304
4304
First loop done...
4305
1
4304
4304
First loop done...
4305
1
4304
4304
First loop done...
4305
1
4304
4304
First loop done...
4305
1
4304
4304
First loop done...
4305
1
4304
4304
First loop done...
4305
1
4304
4304
1
Methane
First loop done...
4310
1
4309
4309
First loop done...
4310
1
4309
4309
First loop done...
4310
1
4309
4309
First loop done...
4310
1
4309
4309
First loop done...
4310
1
4309
4309
First loop done...
4310
1
4309
4309
First loop done...
4310
1
4309
4309
First loop done...
4310
1
4309
4309
First loop done...
4310
1
4309
4309
1
Methane
First loop done...
4315
1
4314
4314
First loop done...
4315
1
4314
4314
First loop done...
4315
1
4314
4314
First loop done...
4315
1
4314
4314
First loop done...
4315
1
4314
4314
First loop done...
4315
1
4314
4314
First loop done...
4315
1
4314
4314
First loop done...
4315
1
4314
4314
First loop done...
4315
1
4314
4314
1
Methane
First loop done...
4320
1
4319
4319
First loop done...
4320
1
4319
4319
First loop done...
4320
1
4319
4319
First loop done...
4320
1
4319
4319
First loop done...
4320
1
4319
4319
First loop done...
4320
1
4319
4319
First loop done...
4320
1
4319
4319
First loop done...
4320
1
4319
4319
First loop done...
4320
1
4319
4319
1
Methane
First loop done...
4325
1
4324
4324
First loop done...
4325
1
4324
4324
First loop done...
4325
1
4324
4324
First loop done...
4325
1
4324
4324
First loop done...
4325
1
4324
4324
First loop done...
4325
1
4324
4324
First loop done...
4325
1
4324
4324
First loop done...
4325
1
4324
4324
First loop done...
4325
1
4324
4324
1
Methane
First loop done...
4330
1
4329
4329
First loop done...
4330
1
4329
4329
First loop done...
4330
1
4329
4329
First loop done...
4330
1
4329
4329
First loop done...
4330
1
4329
4329
First loop done...
4330
1
4329
4329
First loop done...
4330
1
4329
4329
First loop done...
4330
1
4329
4329
First loop done...
4330
1
4329
4329
1
Methane
First loop done...
4335
1
4334
4334
First loop done...
4335
1
4334
4334
First loop done...
4335
1
4334
4334
First loop done...
4335
1
4334
4334
First loop done...
4335
1
4334
4334
First loop done...
4335
1
4334
4334
First loop done...
4335
1
4334
4334
First loop done...
4335
1
4334
4334
First loop done...
4335
1
4334
4334
1
Methane
First loop done...
4340
1
4339
4339
First loop done...
4340
1
4339
4339
First loop done...
4340
1
4339
4339
First loop done...
4340
1
4339
4339
First loop done...
4340
1
4339
4339
First loop done...
4340
1
4339
4339
First loop done...
4340
1
4339
4339
First loop done...
4340
1
4339
4339
First loop done...
4340
1
4339
4339
1
Methane
First loop done...
4345
1
4344
4344
First loop done...
4345
1
4344
4344
First loop done...
4345
1
4344
4344
First loop done...
4345
1
4344
4344
First loop done...
4345
1
4344
4344
First loop done...
4345
1
4344
4344
First loop done...
4345
1
4344
4344
First loop done...
4345
1
4344
4344
First loop done...
4345
1
4344
4344
1
Methane
First loop done...
4350
1
4349
4349
First loop done...
4350
1
4349
4349
First loop done...
4350
1
4349
4349
First loop done...
4350
1
4349
4349
First loop done...
4350
1
4349
4349
First loop done...
4350
1
4349
4349
First loop done...
4350
1
4349
4349
First loop done...
4350
1
4349
4349
First loop done...
4350
1
4349
4349
1
Methane
First loop done...
4355
1
4354
4354
First loop done...
4355
1
4354
4354
First loop done...
4355
1
4354
4354
First loop done...
4355
1
4354
4354
First loop done...
4355
1
4354
4354
First loop done...
4355
1
4354
4354
First loop done...
4355
1
4354
4354
First loop done...
4355
1
4354
4354
First loop done...
4355
1
4354
4354
1
Methane
First loop done...
4360
1
4359
4359
First loop done...
4360
1
4359
4359
First loop done...
4360
1
4359
4359
First loop done...
4360
1
4359
4359
First loop done...
4360
1
4359
4359
First loop done...
4360
1
4359
4359
First loop done...
4360
1
4359
4359
First loop done...
4360
1
4359
4359
First loop done...
4360
1
4359
4359
1
Methane
First loop done...
4365
1
4364
4364
First loop done...
4365
1
4364
4364
First loop done...
4365
1
4364
4364
First loop done...
4365
1
4364
4364
First loop done...
4365
1
4364
4364
First loop done...
4365
1
4364
4364
First loop done...
4365
1
4364
4364
First loop done...
4365
1
4364
4364
First loop done...
4365
1
4364
4364
1
Methane
First loop done...
4370
1
4369
4369
First loop done...
4370
1
4369
4369
First loop done...
4370
1
4369
4369
First loop done...
4370
1
4369
4369
First loop done...
4370
1
4369
4369
First loop done...
4370
1
4369
4369
First loop done...
4370
1
4369
4369
First loop done...
4370
1
4369
4369
First loop done...
4370
1
4369
4369
1
Methane
First loop done...
4375
1
4374
4374
First loop done...
4375
1
4374
4374
First loop done...
4375
1
4374
4374
First loop done...
4375
1
4374
4374
First loop done...
4375
1
4374
4374
First loop done...
4375
1
4374
4374
First loop done...
4375
1
4374
4374
First loop done...
4375
1
4374
4374
First loop done...
4375
1
4374
4374
1
Methane
First loop done...
4380
1
4379
4379
First loop done...
4380
1
4379
4379
First loop done...
4380
1
4379
4379
First loop done...
4380
1
4379
4379
First loop done...
4380
1
4379
4379
First loop done...
4380
1
4379
4379
First loop done...
4380
1
4379
4379
First loop done...
4380
1
4379
4379
First loop done...
4380
1
4379
4379
1
Methane
First loop done...
4385
1
4384
4384
First loop done...
4385
1
4384
4384
First loop done...
4385
1
4384
4384
First loop done...
4385
1
4384
4384
First loop done...
4385
1
4384
4384
First loop done...
4385
1
4384
4384
First loop done...
4385
1
4384
4384
First loop done...
4385
1
4384
4384
First loop done...
4385
1
4384
4384
1
Methane
First loop done...
4390
1
4389
4389
First loop done...
4390
1
4389
4389
First loop done...
4390
1
4389
4389
First loop done...
4390
1
4389
4389
First loop done...
4390
1
4389
4389
First loop done...
4390
1
4389
4389
First loop done...
4390
1
4389
4389
First loop done...
4390
1
4389
4389
First loop done...
4390
1
4389
4389
1
Methane
First loop done...
4395
1
4394
4394
First loop done...
4395
1
4394
4394
First loop done...
4395
1
4394
4394
First loop done...
4395
1
4394
4394
First loop done...
4395
1
4394
4394
First loop done...
4395
1
4394
4394
First loop done...
4395
1
4394
4394
First loop done...
4395
1
4394
4394
First loop done...
4395
1
4394
4394
1
Methane
First loop done...
4400
1
4399
4399
First loop done...
4400
1
4399
4399
First loop done...
4400
1
4399
4399
First loop done...
4400
1
4399
4399
First loop done...
4400
1
4399
4399
First loop done...
4400
1
4399
4399
First loop done...
4400
1
4399
4399
First loop done...
4400
1
4399
4399
First loop done...
4400
1
4399
4399
1
Methane
First loop done...
4405
1
4404
4404
First loop done...
4405
1
4404
4404
First loop done...
4405
1
4404
4404
First loop done...
4405
1
4404
4404
First loop done...
4405
1
4404
4404
First loop done...
4405
1
4404
4404
First loop done...
4405
1
4404
4404
First loop done...
4405
1
4404
4404
First loop done...
4405
1
4404
4404
1
Methane
First loop done...
4410
1
4409
4409
First loop done...
4410
1
4409
4409
First loop done...
4410
1
4409
4409
First loop done...
4410
1
4409
4409
First loop done...
4410
1
4409
4409
First loop done...
4410
1
4409
4409
First loop done...
4410
1
4409
4409
First loop done...
4410
1
4409
4409
First loop done...
4410
1
4409
4409
1
Methane
First loop done...
4415
1
4414
4414
First loop done...
4415
1
4414
4414
First loop done...
4415
1
4414
4414
First loop done...
4415
1
4414
4414
First loop done...
4415
1
4414
4414
First loop done...
4415
1
4414
4414
First loop done...
4415
1
4414
4414
First loop done...
4415
1
4414
4414
First loop done...
4415
1
4414
4414
1
Methane
First loop done...
4420
1
4419
4419
First loop done...
4420
1
4419
4419
First loop done...
4420
1
4419
4419
First loop done...
4420
1
4419
4419
First loop done...
4420
1
4419
4419
First loop done...
4420
1
4419
4419
First loop done...
4420
1
4419
4419
First loop done...
4420
1
4419
4419
First loop done...
4420
1
4419
4419
1
Methane
First loop done...
4425
1
4424
4424
First loop done...
4425
1
4424
4424
First loop done...
4425
1
4424
4424
First loop done...
4425
1
4424
4424
First loop done...
4425
1
4424
4424
First loop done...
4425
1
4424
4424
First loop done...
4425
1
4424
4424
First loop done...
4425
1
4424
4424
First loop done...
4425
1
4424
4424
1
Methane
First loop done...
4430
1
4429
4429
First loop done...
4430
1
4429
4429
First loop done...
4430
1
4429
4429
First loop done...
4430
1
4429
4429
First loop done...
4430
1
4429
4429
First loop done...
4430
1
4429
4429
First loop done...
4430
1
4429
4429
First loop done...
4430
1
4429
4429
First loop done...
4430
1
4429
4429
1
Methane
First loop done...
4435
1
4434
4434
First loop done...
4435
1
4434
4434
First loop done...
4435
1
4434
4434
First loop done...
4435
1
4434
4434
First loop done...
4435
1
4434
4434
First loop done...
4435
1
4434
4434
First loop done...
4435
1
4434
4434
First loop done...
4435
1
4434
4434
First loop done...
4435
1
4434
4434
1
Methane
First loop done...
4440
1
4439
4439
First loop done...
4440
1
4439
4439
First loop done...
4440
1
4439
4439
First loop done...
4440
1
4439
4439
First loop done...
4440
1
4439
4439
First loop done...
4440
1
4439
4439
First loop done...
4440
1
4439
4439
First loop done...
4440
1
4439
4439
First loop done...
4440
1
4439
4439
1
Methane
First loop done...
4445
1
4444
4444
First loop done...
4445
1
4444
4444
First loop done...
4445
1
4444
4444
First loop done...
4445
1
4444
4444
First loop done...
4445
1
4444
4444
First loop done...
4445
1
4444
4444
First loop done...
4445
1
4444
4444
First loop done...
4445
1
4444
4444
First loop done...
4445
1
4444
4444
1
Methane
First loop done...
4450
1
4449
4449
First loop done...
4450
1
4449
4449
First loop done...
4450
1
4449
4449
First loop done...
4450
1
4449
4449
First loop done...
4450
1
4449
4449
First loop done...
4450
1
4449
4449
First loop done...
4450
1
4449
4449
First loop done...
4450
1
4449
4449
First loop done...
4450
1
4449
4449
1
Methane
First loop done...
4455
1
4454
4454
First loop done...
4455
1
4454
4454
First loop done...
4455
1
4454
4454
First loop done...
4455
1
4454
4454
First loop done...
4455
1
4454
4454
First loop done...
4455
1
4454
4454
First loop done...
4455
1
4454
4454
First loop done...
4455
1
4454
4454
First loop done...
4455
1
4454
4454
1
Methane
First loop done...
4460
1
4459
4459
First loop done...
4460
1
4459
4459
First loop done...
4460
1
4459
4459
First loop done...
4460
1
4459
4459
First loop done...
4460
1
4459
4459
First loop done...
4460
1
4459
4459
First loop done...
4460
1
4459
4459
First loop done...
4460
1
4459
4459
First loop done...
4460
1
4459
4459
1
Methane
First loop done...
4465
1
4464
4464
First loop done...
4465
1
4464
4464
First loop done...
4465
1
4464
4464
First loop done...
4465
1
4464
4464
First loop done...
4465
1
4464
4464
First loop done...
4465
1
4464
4464
First loop done...
4465
1
4464
4464
First loop done...
4465
1
4464
4464
First loop done...
4465
1
4464
4464
1
Methane
First loop done...
4470
1
4469
4469
First loop done...
4470
1
4469
4469
First loop done...
4470
1
4469
4469
First loop done...
4470
1
4469
4469
First loop done...
4470
1
4469
4469
First loop done...
4470
1
4469
4469
First loop done...
4470
1
4469
4469
First loop done...
4470
1
4469
4469
First loop done...
4470
1
4469
4469
1
Methane
First loop done...
4475
1
4474
4474
First loop done...
4475
1
4474
4474
First loop done...
4475
1
4474
4474
First loop done...
4475
1
4474
4474
First loop done...
4475
1
4474
4474
First loop done...
4475
1
4474
4474
First loop done...
4475
1
4474
4474
First loop done...
4475
1
4474
4474
First loop done...
4475
1
4474
4474
1
Methane
First loop done...
4480
1
4479
4479
First loop done...
4480
1
4479
4479
First loop done...
4480
1
4479
4479
First loop done...
4480
1
4479
4479
First loop done...
4480
1
4479
4479
First loop done...
4480
1
4479
4479
First loop done...
4480
1
4479
4479
First loop done...
4480
1
4479
4479
First loop done...
4480
1
4479
4479
1
Methane
First loop done...
4485
1
4484
4484
First loop done...
4485
1
4484
4484
First loop done...
4485
1
4484
4484
First loop done...
4485
1
4484
4484
First loop done...
4485
1
4484
4484
First loop done...
4485
1
4484
4484
First loop done...
4485
1
4484
4484
First loop done...
4485
1
4484
4484
First loop done...
4485
1
4484
4484
1
Methane
First loop done...
4490
1
4489
4489
First loop done...
4490
1
4489
4489
First loop done...
4490
1
4489
4489
First loop done...
4490
1
4489
4489
First loop done...
4490
1
4489
4489
First loop done...
4490
1
4489
4489
First loop done...
4490
1
4489
4489
First loop done...
4490
1
4489
4489
First loop done...
4490
1
4489
4489
1
Methane
First loop done...
4495
1
4494
4494
First loop done...
4495
1
4494
4494
First loop done...
4495
1
4494
4494
First loop done...
4495
1
4494
4494
First loop done...
4495
1
4494
4494
First loop done...
4495
1
4494
4494
First loop done...
4495
1
4494
4494
First loop done...
4495
1
4494
4494
First loop done...
4495
1
4494
4494
1
Methane
First loop done...
4500
1
4499
4499
First loop done...
4500
1
4499
4499
First loop done...
4500
1
4499
4499
First loop done...
4500
1
4499
4499
First loop done...
4500
1
4499
4499
First loop done...
4500
1
4499
4499
First loop done...
4500
1
4499
4499
First loop done...
4500
1
4499
4499
First loop done...
4500
1
4499
4499
1
Methane
First loop done...
4505
1
4504
4504
First loop done...
4505
1
4504
4504
First loop done...
4505
1
4504
4504
First loop done...
4505
1
4504
4504
First loop done...
4505
1
4504
4504
First loop done...
4505
1
4504
4504
First loop done...
4505
1
4504
4504
First loop done...
4505
1
4504
4504
First loop done...
4505
1
4504
4504
1
Methane
First loop done...
4510
1
4509
4509
First loop done...
4510
1
4509
4509
First loop done...
4510
1
4509
4509
First loop done...
4510
1
4509
4509
First loop done...
4510
1
4509
4509
First loop done...
4510
1
4509
4509
First loop done...
4510
1
4509
4509
First loop done...
4510
1
4509
4509
First loop done...
4510
1
4509
4509
1
Methane
First loop done...
4515
1
4514
4514
First loop done...
4515
1
4514
4514
First loop done...
4515
1
4514
4514
First loop done...
4515
1
4514
4514
First loop done...
4515
1
4514
4514
First loop done...
4515
1
4514
4514
First loop done...
4515
1
4514
4514
First loop done...
4515
1
4514
4514
First loop done...
4515
1
4514
4514
1
Methane
First loop done...
4520
1
4519
4519
First loop done...
4520
1
4519
4519
First loop done...
4520
1
4519
4519
First loop done...
4520
1
4519
4519
First loop done...
4520
1
4519
4519
First loop done...
4520
1
4519
4519
First loop done...
4520
1
4519
4519
First loop done...
4520
1
4519
4519
First loop done...
4520
1
4519
4519
1
Methane
First loop done...
4525
1
4524
4524
First loop done...
4525
1
4524
4524
First loop done...
4525
1
4524
4524
First loop done...
4525
1
4524
4524
First loop done...
4525
1
4524
4524
First loop done...
4525
1
4524
4524
First loop done...
4525
1
4524
4524
First loop done...
4525
1
4524
4524
First loop done...
4525
1
4524
4524
1
Methane
First loop done...
4530
1
4529
4529
First loop done...
4530
1
4529
4529
First loop done...
4530
1
4529
4529
First loop done...
4530
1
4529
4529
First loop done...
4530
1
4529
4529
First loop done...
4530
1
4529
4529
First loop done...
4530
1
4529
4529
First loop done...
4530
1
4529
4529
First loop done...
4530
1
4529
4529
1
Methane
First loop done...
4535
1
4534
4534
First loop done...
4535
1
4534
4534
First loop done...
4535
1
4534
4534
First loop done...
4535
1
4534
4534
First loop done...
4535
1
4534
4534
First loop done...
4535
1
4534
4534
First loop done...
4535
1
4534
4534
First loop done...
4535
1
4534
4534
First loop done...
4535
1
4534
4534
1
Methane
First loop done...
4540
1
4539
4539
First loop done...
4540
1
4539
4539
First loop done...
4540
1
4539
4539
First loop done...
4540
1
4539
4539
First loop done...
4540
1
4539
4539
First loop done...
4540
1
4539
4539
First loop done...
4540
1
4539
4539
First loop done...
4540
1
4539
4539
First loop done...
4540
1
4539
4539
1
Methane
First loop done...
4545
1
4544
4544
First loop done...
4545
1
4544
4544
First loop done...
4545
1
4544
4544
First loop done...
4545
1
4544
4544
First loop done...
4545
1
4544
4544
First loop done...
4545
1
4544
4544
First loop done...
4545
1
4544
4544
First loop done...
4545
1
4544
4544
First loop done...
4545
1
4544
4544
1
Methane
First loop done...
4550
1
4549
4549
First loop done...
4550
1
4549
4549
First loop done...
4550
1
4549
4549
First loop done...
4550
1
4549
4549
First loop done...
4550
1
4549
4549
First loop done...
4550
1
4549
4549
First loop done...
4550
1
4549
4549
First loop done...
4550
1
4549
4549
First loop done...
4550
1
4549
4549
1
Methane
First loop done...
4555
1
4554
4554
First loop done...
4555
1
4554
4554
First loop done...
4555
1
4554
4554
First loop done...
4555
1
4554
4554
First loop done...
4555
1
4554
4554
First loop done...
4555
1
4554
4554
First loop done...
4555
1
4554
4554
First loop done...
4555
1
4554
4554
First loop done...
4555
1
4554
4554
1
Methane
First loop done...
4560
1
4559
4559
First loop done...
4560
1
4559
4559
First loop done...
4560
1
4559
4559
First loop done...
4560
1
4559
4559
First loop done...
4560
1
4559
4559
First loop done...
4560
1
4559
4559
First loop done...
4560
1
4559
4559
First loop done...
4560
1
4559
4559
First loop done...
4560
1
4559
4559
1
Methane
First loop done...
4565
1
4564
4564
First loop done...
4565
1
4564
4564
First loop done...
4565
1
4564
4564
First loop done...
4565
1
4564
4564
First loop done...
4565
1
4564
4564
First loop done...
4565
1
4564
4564
First loop done...
4565
1
4564
4564
First loop done...
4565
1
4564
4564
First loop done...
4565
1
4564
4564
1
Methane
First loop done...
4570
1
4569
4569
First loop done...
4570
1
4569
4569
First loop done...
4570
1
4569
4569
First loop done...
4570
1
4569
4569
First loop done...
4570
1
4569
4569
First loop done...
4570
1
4569
4569
First loop done...
4570
1
4569
4569
First loop done...
4570
1
4569
4569
First loop done...
4570
1
4569
4569
1
Methane
First loop done...
4575
1
4574
4574
First loop done...
4575
1
4574
4574
First loop done...
4575
1
4574
4574
First loop done...
4575
1
4574
4574
First loop done...
4575
1
4574
4574
First loop done...
4575
1
4574
4574
First loop done...
4575
1
4574
4574
First loop done...
4575
1
4574
4574
First loop done...
4575
1
4574
4574
1
Methane
First loop done...
4580
1
4579
4579
First loop done...
4580
1
4579
4579
First loop done...
4580
1
4579
4579
First loop done...
4580
1
4579
4579
First loop done...
4580
1
4579
4579
First loop done...
4580
1
4579
4579
First loop done...
4580
1
4579
4579
First loop done...
4580
1
4579
4579
First loop done...
4580
1
4579
4579
1
Methane
First loop done...
4585
1
4584
4584
First loop done...
4585
1
4584
4584
First loop done...
4585
1
4584
4584
First loop done...
4585
1
4584
4584
First loop done...
4585
1
4584
4584
First loop done...
4585
1
4584
4584
First loop done...
4585
1
4584
4584
First loop done...
4585
1
4584
4584
First loop done...
4585
1
4584
4584
1
Methane
First loop done...
4590
1
4589
4589
First loop done...
4590
1
4589
4589
First loop done...
4590
1
4589
4589
First loop done...
4590
1
4589
4589
First loop done...
4590
1
4589
4589
First loop done...
4590
1
4589
4589
First loop done...
4590
1
4589
4589
First loop done...
4590
1
4589
4589
First loop done...
4590
1
4589
4589
1
Methane
First loop done...
4595
1
4594
4594
First loop done...
4595
1
4594
4594
First loop done...
4595
1
4594
4594
First loop done...
4595
1
4594
4594
First loop done...
4595
1
4594
4594
First loop done...
4595
1
4594
4594
First loop done...
4595
1
4594
4594
First loop done...
4595
1
4594
4594
First loop done...
4595
1
4594
4594
1
Methane
First loop done...
4600
1
4599
4599
First loop done...
4600
1
4599
4599
First loop done...
4600
1
4599
4599
First loop done...
4600
1
4599
4599
First loop done...
4600
1
4599
4599
First loop done...
4600
1
4599
4599
First loop done...
4600
1
4599
4599
First loop done...
4600
1
4599
4599
First loop done...
4600
1
4599
4599
1
Methane
First loop done...
4605
1
4604
4604
First loop done...
4605
1
4604
4604
First loop done...
4605
1
4604
4604
First loop done...
4605
1
4604
4604
First loop done...
4605
1
4604
4604
First loop done...
4605
1
4604
4604
First loop done...
4605
1
4604
4604
First loop done...
4605
1
4604
4604
First loop done...
4605
1
4604
4604
1
Methane
First loop done...
4610
1
4609
4609
First loop done...
4610
1
4609
4609
First loop done...
4610
1
4609
4609
First loop done...
4610
1
4609
4609
First loop done...
4610
1
4609
4609
First loop done...
4610
1
4609
4609
First loop done...
4610
1
4609
4609
First loop done...
4610
1
4609
4609
First loop done...
4610
1
4609
4609
1
Methane
First loop done...
4615
1
4614
4614
First loop done...
4615
1
4614
4614
First loop done...
4615
1
4614
4614
First loop done...
4615
1
4614
4614
First loop done...
4615
1
4614
4614
First loop done...
4615
1
4614
4614
First loop done...
4615
1
4614
4614
First loop done...
4615
1
4614
4614
First loop done...
4615
1
4614
4614
1
Methane
First loop done...
4620
1
4619
4619
First loop done...
4620
1
4619
4619
First loop done...
4620
1
4619
4619
First loop done...
4620
1
4619
4619
First loop done...
4620
1
4619
4619
First loop done...
4620
1
4619
4619
First loop done...
4620
1
4619
4619
First loop done...
4620
1
4619
4619
First loop done...
4620
1
4619
4619
1
Methane
First loop done...
4625
1
4624
4624
First loop done...
4625
1
4624
4624
First loop done...
4625
1
4624
4624
First loop done...
4625
1
4624
4624
First loop done...
4625
1
4624
4624
First loop done...
4625
1
4624
4624
First loop done...
4625
1
4624
4624
First loop done...
4625
1
4624
4624
First loop done...
4625
1
4624
4624
1
Methane
First loop done...
4630
1
4629
4629
First loop done...
4630
1
4629
4629
First loop done...
4630
1
4629
4629
First loop done...
4630
1
4629
4629
First loop done...
4630
1
4629
4629
First loop done...
4630
1
4629
4629
First loop done...
4630
1
4629
4629
First loop done...
4630
1
4629
4629
First loop done...
4630
1
4629
4629
1
Methane
First loop done...
4635
1
4634
4634
First loop done...
4635
1
4634
4634
First loop done...
4635
1
4634
4634
First loop done...
4635
1
4634
4634
First loop done...
4635
1
4634
4634
First loop done...
4635
1
4634
4634
First loop done...
4635
1
4634
4634
First loop done...
4635
1
4634
4634
First loop done...
4635
1
4634
4634
1
Methane
First loop done...
4640
1
4639
4639
First loop done...
4640
1
4639
4639
First loop done...
4640
1
4639
4639
First loop done...
4640
1
4639
4639
First loop done...
4640
1
4639
4639
First loop done...
4640
1
4639
4639
First loop done...
4640
1
4639
4639
First loop done...
4640
1
4639
4639
First loop done...
4640
1
4639
4639
1
Methane
First loop done...
4645
1
4644
4644
First loop done...
4645
1
4644
4644
First loop done...
4645
1
4644
4644
First loop done...
4645
1
4644
4644
First loop done...
4645
1
4644
4644
First loop done...
4645
1
4644
4644
First loop done...
4645
1
4644
4644
First loop done...
4645
1
4644
4644
First loop done...
4645
1
4644
4644
1
Methane
First loop done...
4650
1
4649
4649
First loop done...
4650
1
4649
4649
First loop done...
4650
1
4649
4649
First loop done...
4650
1
4649
4649
First loop done...
4650
1
4649
4649
First loop done...
4650
1
4649
4649
First loop done...
4650
1
4649
4649
First loop done...
4650
1
4649
4649
First loop done...
4650
1
4649
4649
1
Methane
First loop done...
4655
1
4654
4654
First loop done...
4655
1
4654
4654
First loop done...
4655
1
4654
4654
First loop done...
4655
1
4654
4654
First loop done...
4655
1
4654
4654
First loop done...
4655
1
4654
4654
First loop done...
4655
1
4654
4654
First loop done...
4655
1
4654
4654
First loop done...
4655
1
4654
4654
1
Methane
First loop done...
4660
1
4659
4659
First loop done...
4660
1
4659
4659
First loop done...
4660
1
4659
4659
First loop done...
4660
1
4659
4659
First loop done...
4660
1
4659
4659
First loop done...
4660
1
4659
4659
First loop done...
4660
1
4659
4659
First loop done...
4660
1
4659
4659
First loop done...
4660
1
4659
4659
1
Methane
First loop done...
4665
1
4664
4664
First loop done...
4665
1
4664
4664
First loop done...
4665
1
4664
4664
First loop done...
4665
1
4664
4664
First loop done...
4665
1
4664
4664
First loop done...
4665
1
4664
4664
First loop done...
4665
1
4664
4664
First loop done...
4665
1
4664
4664
First loop done...
4665
1
4664
4664
1
Methane
First loop done...
4670
1
4669
4669
First loop done...
4670
1
4669
4669
First loop done...
4670
1
4669
4669
First loop done...
4670
1
4669
4669
First loop done...
4670
1
4669
4669
First loop done...
4670
1
4669
4669
First loop done...
4670
1
4669
4669
First loop done...
4670
1
4669
4669
First loop done...
4670
1
4669
4669
1
Methane
First loop done...
4675
1
4674
4674
First loop done...
4675
1
4674
4674
First loop done...
4675
1
4674
4674
First loop done...
4675
1
4674
4674
First loop done...
4675
1
4674
4674
First loop done...
4675
1
4674
4674
First loop done...
4675
1
4674
4674
First loop done...
4675
1
4674
4674
First loop done...
4675
1
4674
4674
1
Methane
First loop done...
4680
1
4679
4679
First loop done...
4680
1
4679
4679
First loop done...
4680
1
4679
4679
First loop done...
4680
1
4679
4679
First loop done...
4680
1
4679
4679
First loop done...
4680
1
4679
4679
First loop done...
4680
1
4679
4679
First loop done...
4680
1
4679
4679
First loop done...
4680
1
4679
4679
1
Methane
First loop done...
4685
1
4684
4684
First loop done...
4685
1
4684
4684
First loop done...
4685
1
4684
4684
First loop done...
4685
1
4684
4684
First loop done...
4685
1
4684
4684
First loop done...
4685
1
4684
4684
First loop done...
4685
1
4684
4684
First loop done...
4685
1
4684
4684
First loop done...
4685
1
4684
4684
1
Methane
First loop done...
4690
1
4689
4689
First loop done...
4690
1
4689
4689
First loop done...
4690
1
4689
4689
First loop done...
4690
1
4689
4689
First loop done...
4690
1
4689
4689
First loop done...
4690
1
4689
4689
First loop done...
4690
1
4689
4689
First loop done...
4690
1
4689
4689
First loop done...
4690
1
4689
4689
1
Methane
First loop done...
4695
1
4694
4694
First loop done...
4695
1
4694
4694
First loop done...
4695
1
4694
4694
First loop done...
4695
1
4694
4694
First loop done...
4695
1
4694
4694
First loop done...
4695
1
4694
4694
First loop done...
4695
1
4694
4694
First loop done...
4695
1
4694
4694
First loop done...
4695
1
4694
4694
1
Methane
First loop done...
4700
1
4699
4699
First loop done...
4700
1
4699
4699
First loop done...
4700
1
4699
4699
First loop done...
4700
1
4699
4699
First loop done...
4700
1
4699
4699
First loop done...
4700
1
4699
4699
First loop done...
4700
1
4699
4699
First loop done...
4700
1
4699
4699
First loop done...
4700
1
4699
4699
1
Methane
First loop done...
4705
1
4704
4704
First loop done...
4705
1
4704
4704
First loop done...
4705
1
4704
4704
First loop done...
4705
1
4704
4704
First loop done...
4705
1
4704
4704
First loop done...
4705
1
4704
4704
First loop done...
4705
1
4704
4704
First loop done...
4705
1
4704
4704
First loop done...
4705
1
4704
4704
1
Methane
First loop done...
4710
1
4709
4709
First loop done...
4710
1
4709
4709
First loop done...
4710
1
4709
4709
First loop done...
4710
1
4709
4709
First loop done...
4710
1
4709
4709
First loop done...
4710
1
4709
4709
First loop done...
4710
1
4709
4709
First loop done...
4710
1
4709
4709
First loop done...
4710
1
4709
4709
1
Methane
First loop done...
4715
1
4714
4714
First loop done...
4715
1
4714
4714
First loop done...
4715
1
4714
4714
First loop done...
4715
1
4714
4714
First loop done...
4715
1
4714
4714
First loop done...
4715
1
4714
4714
First loop done...
4715
1
4714
4714
First loop done...
4715
1
4714
4714
First loop done...
4715
1
4714
4714
1
Methane
First loop done...
4720
1
4719
4719
First loop done...
4720
1
4719
4719
First loop done...
4720
1
4719
4719
First loop done...
4720
1
4719
4719
First loop done...
4720
1
4719
4719
First loop done...
4720
1
4719
4719
First loop done...
4720
1
4719
4719
First loop done...
4720
1
4719
4719
First loop done...
4720
1
4719
4719
1
Methane
First loop done...
4725
1
4724
4724
First loop done...
4725
1
4724
4724
First loop done...
4725
1
4724
4724
First loop done...
4725
1
4724
4724
First loop done...
4725
1
4724
4724
First loop done...
4725
1
4724
4724
First loop done...
4725
1
4724
4724
First loop done...
4725
1
4724
4724
First loop done...
4725
1
4724
4724
1
Methane
First loop done...
4730
1
4729
4729
First loop done...
4730
1
4729
4729
First loop done...
4730
1
4729
4729
First loop done...
4730
1
4729
4729
First loop done...
4730
1
4729
4729
First loop done...
4730
1
4729
4729
First loop done...
4730
1
4729
4729
First loop done...
4730
1
4729
4729
First loop done...
4730
1
4729
4729
1
Methane
First loop done...
4735
1
4734
4734
First loop done...
4735
1
4734
4734
First loop done...
4735
1
4734
4734
First loop done...
4735
1
4734
4734
First loop done...
4735
1
4734
4734
First loop done...
4735
1
4734
4734
First loop done...
4735
1
4734
4734
First loop done...
4735
1
4734
4734
First loop done...
4735
1
4734
4734
1
Methane
First loop done...
4740
1
4739
4739
First loop done...
4740
1
4739
4739
First loop done...
4740
1
4739
4739
First loop done...
4740
1
4739
4739
First loop done...
4740
1
4739
4739
First loop done...
4740
1
4739
4739
First loop done...
4740
1
4739
4739
First loop done...
4740
1
4739
4739
First loop done...
4740
1
4739
4739
1
Methane
First loop done...
4745
1
4744
4744
First loop done...
4745
1
4744
4744
First loop done...
4745
1
4744
4744
First loop done...
4745
1
4744
4744
First loop done...
4745
1
4744
4744
First loop done...
4745
1
4744
4744
First loop done...
4745
1
4744
4744
First loop done...
4745
1
4744
4744
First loop done...
4745
1
4744
4744
1
Methane
First loop done...
4750
1
4749
4749
First loop done...
4750
1
4749
4749
First loop done...
4750
1
4749
4749
First loop done...
4750
1
4749
4749
First loop done...
4750
1
4749
4749
First loop done...
4750
1
4749
4749
First loop done...
4750
1
4749
4749
First loop done...
4750
1
4749
4749
First loop done...
4750
1
4749
4749
1
Methane
First loop done...
4755
1
4754
4754
First loop done...
4755
1
4754
4754
First loop done...
4755
1
4754
4754
First loop done...
4755
1
4754
4754
First loop done...
4755
1
4754
4754
First loop done...
4755
1
4754
4754
First loop done...
4755
1
4754
4754
First loop done...
4755
1
4754
4754
First loop done...
4755
1
4754
4754
1
Methane
First loop done...
4760
1
4759
4759
First loop done...
4760
1
4759
4759
First loop done...
4760
1
4759
4759
First loop done...
4760
1
4759
4759
First loop done...
4760
1
4759
4759
First loop done...
4760
1
4759
4759
First loop done...
4760
1
4759
4759
First loop done...
4760
1
4759
4759
First loop done...
4760
1
4759
4759
1
Methane
First loop done...
4765
1
4764
4764
First loop done...
4765
1
4764
4764
First loop done...
4765
1
4764
4764
First loop done...
4765
1
4764
4764
First loop done...
4765
1
4764
4764
First loop done...
4765
1
4764
4764
First loop done...
4765
1
4764
4764
First loop done...
4765
1
4764
4764
First loop done...
4765
1
4764
4764
1
Methane
First loop done...
4770
1
4769
4769
First loop done...
4770
1
4769
4769
First loop done...
4770
1
4769
4769
First loop done...
4770
1
4769
4769
First loop done...
4770
1
4769
4769
First loop done...
4770
1
4769
4769
First loop done...
4770
1
4769
4769
First loop done...
4770
1
4769
4769
First loop done...
4770
1
4769
4769
1
Methane
First loop done...
4775
1
4774
4774
First loop done...
4775
1
4774
4774
First loop done...
4775
1
4774
4774
First loop done...
4775
1
4774
4774
First loop done...
4775
1
4774
4774
First loop done...
4775
1
4774
4774
First loop done...
4775
1
4774
4774
First loop done...
4775
1
4774
4774
First loop done...
4775
1
4774
4774
1
Methane
First loop done...
4780
1
4779
4779
First loop done...
4780
1
4779
4779
First loop done...
4780
1
4779
4779
First loop done...
4780
1
4779
4779
First loop done...
4780
1
4779
4779
First loop done...
4780
1
4779
4779
First loop done...
4780
1
4779
4779
First loop done...
4780
1
4779
4779
First loop done...
4780
1
4779
4779
1
Methane
First loop done...
4785
1
4784
4784
First loop done...
4785
1
4784
4784
First loop done...
4785
1
4784
4784
First loop done...
4785
1
4784
4784
First loop done...
4785
1
4784
4784
First loop done...
4785
1
4784
4784
First loop done...
4785
1
4784
4784
First loop done...
4785
1
4784
4784
First loop done...
4785
1
4784
4784
1
Methane
First loop done...
4790
1
4789
4789
First loop done...
4790
1
4789
4789
First loop done...
4790
1
4789
4789
First loop done...
4790
1
4789
4789
First loop done...
4790
1
4789
4789
First loop done...
4790
1
4789
4789
First loop done...
4790
1
4789
4789
First loop done...
4790
1
4789
4789
First loop done...
4790
1
4789
4789
1
Methane
First loop done...
4795
1
4794
4794
First loop done...
4795
1
4794
4794
First loop done...
4795
1
4794
4794
First loop done...
4795
1
4794
4794
First loop done...
4795
1
4794
4794
First loop done...
4795
1
4794
4794
First loop done...
4795
1
4794
4794
First loop done...
4795
1
4794
4794
First loop done...
4795
1
4794
4794
1
Methane
First loop done...
4800
1
4799
4799
First loop done...
4800
1
4799
4799
First loop done...
4800
1
4799
4799
First loop done...
4800
1
4799
4799
First loop done...
4800
1
4799
4799
First loop done...
4800
1
4799
4799
First loop done...
4800
1
4799
4799
First loop done...
4800
1
4799
4799
First loop done...
4800
1
4799
4799
1
Methane
First loop done...
4805
1
4804
4804
First loop done...
4805
1
4804
4804
First loop done...
4805
1
4804
4804
First loop done...
4805
1
4804
4804
First loop done...
4805
1
4804
4804
First loop done...
4805
1
4804
4804
First loop done...
4805
1
4804
4804
First loop done...
4805
1
4804
4804
First loop done...
4805
1
4804
4804
1
Methane
First loop done...
4810
1
4809
4809
First loop done...
4810
1
4809
4809
First loop done...
4810
1
4809
4809
First loop done...
4810
1
4809
4809
First loop done...
4810
1
4809
4809
First loop done...
4810
1
4809
4809
First loop done...
4810
1
4809
4809
First loop done...
4810
1
4809
4809
First loop done...
4810
1
4809
4809
1
Methane
First loop done...
4815
1
4814
4814
First loop done...
4815
1
4814
4814
First loop done...
4815
1
4814
4814
First loop done...
4815
1
4814
4814
First loop done...
4815
1
4814
4814
First loop done...
4815
1
4814
4814
First loop done...
4815
1
4814
4814
First loop done...
4815
1
4814
4814
First loop done...
4815
1
4814
4814
1
Methane
First loop done...
4820
1
4819
4819
First loop done...
4820
1
4819
4819
First loop done...
4820
1
4819
4819
First loop done...
4820
1
4819
4819
First loop done...
4820
1
4819
4819
First loop done...
4820
1
4819
4819
First loop done...
4820
1
4819
4819
First loop done...
4820
1
4819
4819
First loop done...
4820
1
4819
4819
1
Methane
First loop done...
4825
1
4824
4824
First loop done...
4825
1
4824
4824
First loop done...
4825
1
4824
4824
First loop done...
4825
1
4824
4824
First loop done...
4825
1
4824
4824
First loop done...
4825
1
4824
4824
First loop done...
4825
1
4824
4824
First loop done...
4825
1
4824
4824
First loop done...
4825
1
4824
4824
1
Methane
First loop done...
4830
1
4829
4829
First loop done...
4830
1
4829
4829
First loop done...
4830
1
4829
4829
First loop done...
4830
1
4829
4829
First loop done...
4830
1
4829
4829
First loop done...
4830
1
4829
4829
First loop done...
4830
1
4829
4829
First loop done...
4830
1
4829
4829
First loop done...
4830
1
4829
4829
1
Methane
First loop done...
4835
1
4834
4834
First loop done...
4835
1
4834
4834
First loop done...
4835
1
4834
4834
First loop done...
4835
1
4834
4834
First loop done...
4835
1
4834
4834
First loop done...
4835
1
4834
4834
First loop done...
4835
1
4834
4834
First loop done...
4835
1
4834
4834
First loop done...
4835
1
4834
4834
1
Methane
First loop done...
4840
1
4839
4839
First loop done...
4840
1
4839
4839
First loop done...
4840
1
4839
4839
First loop done...
4840
1
4839
4839
First loop done...
4840
1
4839
4839
First loop done...
4840
1
4839
4839
First loop done...
4840
1
4839
4839
First loop done...
4840
1
4839
4839
First loop done...
4840
1
4839
4839
1
Methane
First loop done...
4845
1
4844
4844
First loop done...
4845
1
4844
4844
First loop done...
4845
1
4844
4844
First loop done...
4845
1
4844
4844
First loop done...
4845
1
4844
4844
First loop done...
4845
1
4844
4844
First loop done...
4845
1
4844
4844
First loop done...
4845
1
4844
4844
First loop done...
4845
1
4844
4844
1
Methane
First loop done...
4850
1
4849
4849
First loop done...
4850
1
4849
4849
First loop done...
4850
1
4849
4849
First loop done...
4850
1
4849
4849
First loop done...
4850
1
4849
4849
First loop done...
4850
1
4849
4849
First loop done...
4850
1
4849
4849
First loop done...
4850
1
4849
4849
First loop done...
4850
1
4849
4849
1
Methane
First loop done...
4855
1
4854
4854
First loop done...
4855
1
4854
4854
First loop done...
4855
1
4854
4854
First loop done...
4855
1
4854
4854
First loop done...
4855
1
4854
4854
First loop done...
4855
1
4854
4854
First loop done...
4855
1
4854
4854
First loop done...
4855
1
4854
4854
First loop done...
4855
1
4854
4854
1
Methane
First loop done...
4860
1
4859
4859
First loop done...
4860
1
4859
4859
First loop done...
4860
1
4859
4859
First loop done...
4860
1
4859
4859
First loop done...
4860
1
4859
4859
First loop done...
4860
1
4859
4859
First loop done...
4860
1
4859
4859
First loop done...
4860
1
4859
4859
First loop done...
4860
1
4859
4859
1
Methane
First loop done...
4865
1
4864
4864
First loop done...
4865
1
4864
4864
First loop done...
4865
1
4864
4864
First loop done...
4865
1
4864
4864
First loop done...
4865
1
4864
4864
First loop done...
4865
1
4864
4864
First loop done...
4865
1
4864
4864
First loop done...
4865
1
4864
4864
First loop done...
4865
1
4864
4864
1
Methane
First loop done...
4870
1
4869
4869
First loop done...
4870
1
4869
4869
First loop done...
4870
1
4869
4869
First loop done...
4870
1
4869
4869
First loop done...
4870
1
4869
4869
First loop done...
4870
1
4869
4869
First loop done...
4870
1
4869
4869
First loop done...
4870
1
4869
4869
First loop done...
4870
1
4869
4869
1
Methane
First loop done...
4875
1
4874
4874
First loop done...
4875
1
4874
4874
First loop done...
4875
1
4874
4874
First loop done...
4875
1
4874
4874
First loop done...
4875
1
4874
4874
First loop done...
4875
1
4874
4874
First loop done...
4875
1
4874
4874
First loop done...
4875
1
4874
4874
First loop done...
4875
1
4874
4874
1
Methane
First loop done...
4880
1
4879
4879
First loop done...
4880
1
4879
4879
First loop done...
4880
1
4879
4879
First loop done...
4880
1
4879
4879
First loop done...
4880
1
4879
4879
First loop done...
4880
1
4879
4879
First loop done...
4880
1
4879
4879
First loop done...
4880
1
4879
4879
First loop done...
4880
1
4879
4879
1
Methane
First loop done...
4885
1
4884
4884
First loop done...
4885
1
4884
4884
First loop done...
4885
1
4884
4884
First loop done...
4885
1
4884
4884
First loop done...
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Methane
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Methane
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Methane
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Methane
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Methane
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Methane
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Methane
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Methane
First loop done...
4925
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Methane
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Methane
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Methane
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Methane
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Methane
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Creating statefile state.hdf5
Frame with id 0 was not in statefile state.hdf5 ,adding it now.
Wrote MD topology (step = 0, time = 0) to state.hdf5
... .

Check the mapping

Let us first output .pdb files for the segments, qmmolecules and classical segments in order to check the mapping. Use xtp_run -d mapchecker to see all options mapchecker calculator takes. We use the -c option to change one option on the commandline.

In the mapchecker section of the manual you can find a table with the mapchecker input variables and their corresponding defaults. Finally, the following command run the check

!xtp_run -e mapchecker -c map_file=system.xml -f state.hdf5

==================================================
========   VOTCA (http://www.votca.org)   ========
==================================================

please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues

xtp_run, version 2026-dev gitid: fb6b339 (compiled Oct 22 2026, 18:30:16)

Initializing calculator
... mapchecker
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... mapchecker
 Using 1 threads
Writing segments to md_segments_step_0.pdb
Writing qmmolecules to qm_segments_n_step_0.pdb
Writing polarsegments to mp_segments_e_step_0.pdb
Writing polarsegments to mp_segments_h_step_0.pdb
Changes have not been written to state file.

Neighborlist Calculation

The following step is to determine the neighbouring pairs for exciton transport. See the neighborlist options for further information.

Finally, we can run the calculation using 4 threads

!xtp_run -e neighborlist -c exciton_cutoff=0.5 constant=0.6 -f state.hdf5 -t 4

==================================================
========   VOTCA (http://www.votca.org)   ========
==================================================

please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues

xtp_run, version 2026-dev gitid: fb6b339 (compiled Oct 22 2026, 18:30:16)

Initializing calculator
... neighborlist
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... neighborlist
 Using 4 threads
Evaluating 1000 segments for neighborlist.
 ... ... Evaluating
0%   10   20   30   40   50   60   70   80   90   100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************

 ... ... Created 21093 direct pairs.
 ... ... Determining classical pairs
 ... ... Found 8586 classical pairs
Wrote MD topology (step = 0, time = 0) to state.hdf5
... .

Read reorganization energies

In this step we will read the in site reorganization energies and store them in the state.hdf5 file. We just need to copy the input file and execute the calculation. The side energies have to be calculated by the user beforehand and put into an xml file. We added them to system.xml

!xtp_run -e einternal -c energies_file=system.xml -f state.hdf5

==================================================
========   VOTCA (http://www.votca.org)   ========
==================================================

please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues

xtp_run, version 2026-dev gitid: fb6b339 (compiled Oct 22 2026, 18:30:16)

Initializing calculator
... einternal
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... einternal
 Using 1 threads
... ... Site, reorg. energies from system.xml.

... ... Read in site, reorg. energies for 1000 segments. Wrote MD topology (step = 0, time = 0) to state.hdf5
... .

Compute site energy

In this step we will perform some QMMM calculations to compute the site energies. The qmmm_mm.xml file contains some predefined settings to perform the MM calculations. Let us first copy these settings into the state file. Instead of using the -c option we now use the -o option to read in options from an xml file.

!xtp_parallel -e qmmm -o qmmm_mm.xml -f state.hdf5 -j "write"

==================================================
========   VOTCA (http://www.votca.org)   ========
==================================================

please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues

xtp_parallel, version 2026-dev gitid: fb6b339 (compiled Oct 22 2026, 18:30:16)

Initializing calculator
... qmmm

... ... Initialized with 1 threads.

... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... qmmm
... ... Writing job file qmmm_mm_jobs.xml
... ... In total 4000 jobs
Changes have not been written to state file.

The previous command generates a qmmm_mm_jobs.xml containing 4000 MM jobs to compute, if you examine that file, it should look something like

<jobs>
  <job>
    <id>0</id>
    <tag>Methane_0:n</tag>
    <input>
      <site_energies>0:n</site_energies>
      <regions>
        <region>
          <id>0</id>
          <segments>0:n</segments>
        </region>
      </regions>
    </input>
    <status>AVAILABLE</status>
  </job>
...

Let us run just the first 4 jobs by settings all jobs status to COMPLETE except for the first four. This can be easily done with sed as follows,

!sed -i "s/AVAILABLE/COMPLETE/g" qmmm_mm_jobs.xml
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_mm_jobs.xml
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_mm_jobs.xml
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_mm_jobs.xml
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_mm_jobs.xml

Now we can run the jobs and save the results in the state file

!xtp_parallel -e qmmm -o qmmm_mm.xml -f state.hdf5 -x 2 -j "run"
!xtp_parallel -e qmmm -o qmmm_mm.xml -f state.hdf5 -j "read"

==================================================
========   VOTCA (http://www.votca.org)   ========
==================================================

please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues

xtp_parallel, version 2026-dev gitid: fb6b339 (compiled Oct 22 2026, 18:30:16)

Initializing calculator
... qmmm

... ... Initialized with 1 threads.

... ... Using 2 openmp threads for 1x2=2 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... qmmm
MST ERR Job file = 'qmmm_mm_jobs.xml', cache size =  8
MST ERR Initialize jobs from qmmm_mm_jobs.xml
MST ERR Registered 4000 jobs.
T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Next job: ID = 0=> [ 0%]
T00 ERR ...  Regions created
T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -9.29812e-16
T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.4086e-14
T00 ERR ... 2026-10-22 18:59:44 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb
T00 ERR ... 2026-10-22 18:59:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
T00 ERR ... 2026-10-22 18:59:44 --Inter Region SCF Iteration 1 of 1
T00 ERR ... 2026-10-22 18:59:44 Evaluating polarregion 0
T00 ERR ... 2026-10-22 18:59:44 Evaluating interaction between polarregion 0 and staticregion 1
T00 ERR ... 2026-10-22 18:59:44 Starting Solving for classical polarization with 255 degrees of freedom.
T00 ERR ... 2026-10-22 18:59:44 CG: #iterations: 6, estimated error: 1.68317e-05
T00 ERR ...   Total static energy [hrt]= 8.121948104e-05
T00 ERR ...   Total polar energy [hrt]= -0.0001235439304
T00 ERR ...  Total energy [hrt]= -4.232444934e-05
T00 ERR ... 2026-10-22 18:59:44 Evaluating staticregion 1
T00 ERR ... 2026-10-22 18:59:44 Writing checkpoint to checkpoint_iter_1.hdf5
T00 ERR ... Reporting job results

T00 ERR ... Requesting next job
T00 ERR ... Next job: ID = 1
T00 ERR ...  Regions created
T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -1
T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14
T00 ERR ... 2026-10-22 18:59:45 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb
T00 ERR ... 2026-10-22 18:59:45 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
T00 ERR ... 2026-10-22 18:59:45 --Inter Region SCF Iteration 1 of 1
T00 ERR ... 2026-10-22 18:59:45 Evaluating polarregion 0
T00 ERR ... 2026-10-22 18:59:45 Evaluating interaction between polarregion 0 and staticregion 1
T00 ERR ... 2026-10-22 18:59:45 Starting Solving for classical polarization with 255 degrees of freedom.
T00 ERR ... 2026-10-22 18:59:45 CG: #iterations: 25, estimated error: 3.562812745e-05
T00 ERR ...   Total static energy [hrt]= -0.0009055590147
T00 ERR ...   Total polar energy [hrt]= -0.03058901388
T00 ERR ...  Total energy [hrt]= -0.0314945729
T00 ERR ... 2026-10-22 18:59:45 Evaluating staticregion 1
T00 ERR ... 2026-10-22 18:59:45 Writing checkpoint to checkpoint_iter_1.hdf5
T00 ERR ... Reporting job results

T00 ERR ... Requesting next job
T00 ERR ... Next job: ID = 2
T00 ERR ...  Regions created
T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= 1
T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14
T00 ERR ... 2026-10-22 18:59:45 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb
T00 ERR ... 2026-10-22 18:59:45 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
T00 ERR ... 2026-10-22 18:59:45 --Inter Region SCF Iteration 1 of 1
T00 ERR ... 2026-10-22 18:59:45 Evaluating polarregion 0
T00 ERR ... 2026-10-22 18:59:45 Evaluating interaction between polarregion 0 and staticregion 1
T00 ERR ... 2026-10-22 18:59:45 Starting Solving for classical polarization with 255 degrees of freedom.
T00 ERR ... 2026-10-22 18:59:45 CG: #iterations: 6, estimated error: 1.527283514e-05
T00 ERR ...   Total static energy [hrt]= 0.001994038371
T00 ERR ...   Total polar energy [hrt]= -0.02768723937
T00 ERR ...  Total energy [hrt]= -0.025693201
T00 ERR ... 2026-10-22 18:59:45 Evaluating staticregion 1
T00 ERR ... 2026-10-22 18:59:45 Writing checkpoint to checkpoint_iter_1.hdf5
T00 ERR ... Reporting job results

T00 ERR ... Requesting next job
T00 ERR ... Next job: ID = 3
T00 ERR ...  Regions created
T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -7.632783294e-16
T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14
T00 ERR ... 2026-10-22 18:59:45 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb
T00 ERR ... 2026-10-22 18:59:45 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
T00 ERR ... 2026-10-22 18:59:45 --Inter Region SCF Iteration 1 of 1
T00 ERR ... 2026-10-22 18:59:45 Evaluating polarregion 0
T00 ERR ... 2026-10-22 18:59:45 Evaluating interaction between polarregion 0 and staticregion 1
T00 ERR ... 2026-10-22 18:59:45 Starting Solving for classical polarization with 255 degrees of freedom.
T00 ERR ... 2026-10-22 18:59:45 CG: #iterations: 6, estimated error: 2.170495882e-05
T00 ERR ...   Total static energy [hrt]= 0.0002401293715
T00 ERR ...   Total polar energy [hrt]= -0.0004782854373
T00 ERR ...  Total energy [hrt]= -0.0002381560658
T00 ERR ... 2026-10-22 18:59:45 Evaluating staticregion 1
T00 ERR ... 2026-10-22 18:59:45 Writing checkpoint to checkpoint_iter_1.hdf5
T00 ERR ... Reporting job results

T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Sync did not yield any new jobs.
T00 ERR ... Next job: ID = - (none available)
MST ERR Assign jobs from stack
Changes have not been written to state file.
==================================================
========   VOTCA (http://www.votca.org)   ========
==================================================

please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues

xtp_parallel, version 2026-dev gitid: fb6b339 (compiled Oct 22 2026, 18:30:16)

Initializing calculator
... qmmm

... ... Initialized with 1 threads.

... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... qmmm
Found 1 states of type e
Found 1 states of type h
Found 1 states of type s
Found 1 states of type n
3996 incomplete jobs found.

Wrote MD topology (step = 0, time = 0) to state.hdf5
... .

Site energy and pair energy analysis

In this step we generate an histogram and compute the correlation function of site energies and pair energy differences.

!xtp_run -e eanalyze -f state.hdf5

==================================================
========   VOTCA (http://www.votca.org)   ========
==================================================

please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues

xtp_run, version 2026-dev gitid: fb6b339 (compiled Oct 22 2026, 18:30:16)

Initializing calculator
... eanalyze
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... eanalyze
 Using 1 threads
... ... Short-listed 1000 segments (pattern='*')
... ... ... NOTE Statistics of site energies and spatial correlations thereof are based on the short-listed segments only.
... ... ...      Statistics of site-energy differences operate on the full list.
... ... excited state e
... ... excited state h
... ... excited state s
... ... excited state t
Changes have not been written to state file.

You should now see a set of files prefixed with eanalyze containing the histrogram and correlation functions.

!ls eanalyze*

eanalyze.pairhist_e.out  eanalyze.pairlist_s.out  eanalyze.sitehist_e.out
eanalyze.pairhist_h.out  eanalyze.pairlist_t.out  eanalyze.sitehist_h.out
eanalyze.pairhist_s.out  eanalyze.sitecorr_e.out  eanalyze.sitehist_s.out
eanalyze.pairhist_t.out  eanalyze.sitecorr_h.out  eanalyze.sitehist_t.out
eanalyze.pairlist_e.out  eanalyze.sitecorr_s.out
eanalyze.pairlist_h.out  eanalyze.sitecorr_t.out

QM energy calculation

Our next task is to perform the qm calculations for each segment that we have stored in the hdf5 file. The calculations take place in 3 stages: write the jobs to a file, perform the computation and finally save the results to the state file. We provided a small options file to make the computation cheaper.

!cat eqm.xml

<?xml version="1.0"?>
<options>
  <eqm help="Executes qm calculations for individual molecules" section="sec:eqm">
    <map_file>system.xml</map_file>
    <gwbse>
      <gw>
        <mode>G0W0</mode>
      </gw>
      <bse>
        <exctotal>10</exctotal>
      </bse>
      <ranges>full</ranges>
    </gwbse>
    <dftpackage>
      <basisset>3-21G</basisset>
      <auxbasisset>aux-def2-svp</auxbasisset>
    </dftpackage>
  </eqm>
</options>

We set the GWBSE mode to G0W0, the ranges to full and the basisset and auxbasisset to 3-21G and aux-def2-svp. For more information, check the eqm calculator options. For the sake of computational time let just compute the gw approximation and the singlet. You can also request the triplet or all

First we will write the job in a file and enable only the first 2,

!xtp_parallel -e eqm -o eqm.xml -f state.hdf5 -s 0 -j "write"
!sed -i "s/AVAILABLE/COMPLETE/g" eqm.jobs
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' eqm.jobs
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' eqm.jobs

==================================================
========   VOTCA (http://www.votca.org)   ========
==================================================

please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues

xtp_parallel, version 2026-dev gitid: fb6b339 (compiled Oct 22 2026, 18:30:16)

Initializing calculator
... eqm

... ... Initialized with 1 threads.

... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... eqm
... ... Writing job file: eqm.jobs with 1000 jobs
Changes have not been written to state file.

Now, let run these 2 jobs

!xtp_parallel -e eqm -o eqm.xml -f state.hdf5 -x 2 -s 0 -j run -q 1

==================================================
========   VOTCA (http://www.votca.org)   ========
==================================================

please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues

xtp_parallel, version 2026-dev gitid: fb6b339 (compiled Oct 22 2026, 18:30:16)

Initializing calculator
... eqm

... ... Initialized with 1 threads.

... ... Using 2 openmp threads for 1x2=2 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... eqm
MST ERR Job file = 'eqm.jobs', cache size =  1
MST ERR Initialize jobs from eqm.jobs
MST ERR Registered 1000 jobs.
T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Next job: ID = 0=> [ 0%]
T00 ERR ... 2026-10-22 18:59:48 Evaluating site 0
T00 ERR ... Running DFT
T00 ERR ... Running GWBSE
T00 ERR ... Running ESPFIT
T00 ERR ... ===== Running on 2 threads =====
T00 ERR ... 2026-10-22 18:59:49 Calculated Densities at Numerical Grid, Number of electrons is 2.97111e-08
T00 ERR ... 2026-10-22 18:59:49 Calculating ESP at CHELPG grid points
T00 ERR ... 2026-10-22 18:59:50 Netcharge constrained to -0
T00 ERR ...  Sum of fitted charges: 4.16334e-17
T00 ERR ...  RMSE of fit:  0.00116447
T00 ERR ...  RRMSE of fit: 0.0678776
T00 ERR ... El Dipole from fitted charges [e*bohr]:
                 dx = -0.4968 dy = +0.5157 dz = -0.4030 |d|^2 = +0.6752
T00 ERR ... El Dipole from exact qm density [e*bohr]:
                 dx = -0.5076 dy = +0.5280 dz = -0.4125 |d|^2 = +0.7066
T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_0_n2s1.mps
T00 ERR ... 2026-10-22 18:59:50 Finished evaluating site 0
T00 ERR ... Saving data to molecule_0.orb
T00 ERR ... Reporting job results

T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Next job: ID = 1
T00 ERR ... 2026-10-22 18:59:50 Evaluating site 1
T00 ERR ... Running DFT
T00 ERR ... Running GWBSE
T00 ERR ... Running ESPFIT
T00 ERR ... ===== Running on 2 threads =====
T00 ERR ... 2026-10-22 18:59:51 Calculated Densities at Numerical Grid, Number of electrons is 2.24115e-08
T00 ERR ... 2026-10-22 18:59:51 Calculating ESP at CHELPG grid points
T00 ERR ... 2026-10-22 18:59:52 Netcharge constrained to -0
T00 ERR ...  Sum of fitted charges: -2.22045e-16
T00 ERR ...  RMSE of fit:  0.00114408
T00 ERR ...  RRMSE of fit: 0.0642037
T00 ERR ... El Dipole from fitted charges [e*bohr]:
                 dx = -0.5612 dy = -0.1878 dz = -0.6118 |d|^2 = +0.7245
T00 ERR ... El Dipole from exact qm density [e*bohr]:
                 dx = -0.5741 dy = -0.1919 dz = -0.6259 |d|^2 = +0.7581
T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_1_n2s1.mps
T00 ERR ... 2026-10-22 18:59:52 Finished evaluating site 1
T00 ERR ... Saving data to molecule_1.orb
T00 ERR ... Reporting job results

T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Sync did not yield any new jobs.
T00 ERR ... Next job: ID = - (none available)
MST ERR Assign jobs from stack
Changes have not been written to state file.

QM calculation for pairs

In the following step we will run QM calculations for each pair in the hdf5 file. As the calculations on the previous step, we will first write the jobs in a file, then run them and finally store the results in the state file. First, we need to copy the input to our local folder

As in the previous section, we set the GWBSE mode to G0W0, the ranges to full and the basisset and auxbasisset to 3-21G and aux-def2-svp. But we compute only the gw approximation, as the BSE is formed in the coupling step only once and we do not have to diagonalize it. For more information, check the iqm calculator options. We only compute the singlet couplings.

Before running the calculations, we need to specify in the iqm input which states to read into the jobfile for each segment type.

!cat iqm.xml

<?xml version="1.0"?>
<options>
  <iqm help="Executes qm calculations for individual molecules" section="sec:eqm">
    <map_file>system.xml</map_file>
    <gwbse>
      <tasks>gw</tasks>
      <gw>
        <mode>G0W0</mode>
      </gw>
      <ranges>full</ranges>
    </gwbse>
    <dftpackage>
      <basisset>3-21G</basisset>
      <auxbasisset>aux-def2-svp</auxbasisset>
    </dftpackage>
    <bsecoupling>
      <spin>singlet</spin>
    </bsecoupling>
    <readjobfile help="which states to read into the jobfile for each segment type">
      <singlet>Methane:s1</singlet>
      <triplet>Methane:t1</triplet>
      <electron>Methane:e1</electron>
      <hole>Methane:h1</hole>
    </readjobfile>
  </iqm>
</options>

Now, let’s write the jobs to the file

!xtp_parallel -e iqm -o iqm.xml -f state.hdf5 -s 0 -j "write"

==================================================
========   VOTCA (http://www.votca.org)   ========
==================================================

please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues

xtp_parallel, version 2026-dev gitid: fb6b339 (compiled Oct 22 2026, 18:30:16)

Initializing calculator
... iqm

... ... Initialized with 1 threads.

... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... iqm
... ... Writing job file iqm.jobs
... ... In total 12507 jobs
Changes have not been written to state file.

From the jobs that we just write down, let’s make available only the first job

!sed -i "s/AVAILABLE/COMPLETE/g" iqm.jobs
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' iqm.jobs

Now we can run and store the jobs results

!xtp_parallel -e iqm -o iqm.xml -f state.hdf5 -x 2 -s 0 -j run -q 1

==================================================
========   VOTCA (http://www.votca.org)   ========
==================================================

please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues

xtp_parallel, version 2026-dev gitid: fb6b339 (compiled Oct 22 2026, 18:30:16)

Initializing calculator
... iqm

... ... Initialized with 1 threads.

... ... Using 2 openmp threads for 1x2=2 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... iqm
MST ERR Job file = 'iqm.jobs', cache size =  1
MST ERR Initialize jobs from iqm.jobs
MST ERR Registered 12507 jobs.
T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Next job: ID = 0=> [ 0%]
T00 ERR ... 2026-10-22 18:59:54 Evaluating pair 0 [0:1] out of 21093
T00 ERR ... Running DFT
T00 ERR ... Calculating electronic couplings
T00 ERR ... ======WARNING=======
 Coordinates of monomer and dimer atoms do not agree
T00 ERR ... Levels:Basis A[2:17] B[2:17]
T00 ERR ... Done with electronic couplings
T00 ERR ... Running GWBSE
T00 ERR ... Running BSECoupling
T00 ERR ... 2026-10-22 18:59:55 Finished evaluating pair 0:1
T00 ERR ... Orb file is not saved according to options
T00 ERR ... Reporting job results

T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Sync did not yield any new jobs.
T00 ERR ... Next job: ID = - (none available)
MST ERR Assign jobs from stack
Changes have not been written to state file.

Finally, we read the results into the state

!xtp_parallel -e iqm -o iqm.xml -f state.hdf5 -j "read"

==================================================
========   VOTCA (http://www.votca.org)   ========
==================================================

please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues

xtp_parallel, version 2026-dev gitid: fb6b339 (compiled Oct 22 2026, 18:30:16)

Initializing calculator
... iqm

... ... Initialized with 1 threads.

... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... iqm
 ERROR    Pairs [total:updated(e,h,s,t)] 21093:(1,1,1,0) Incomplete jobs: 12506

Wrote MD topology (step = 0, time = 0) to state.hdf5
... .

Coupling

We can now compute the classical coupling of transition in the aformentioned three stages,

We need to change in the iexcitoncl input the name map_file option and add the state. check all the available of the iexcitoncl calculator. We do this via the commandline using the -c option.

!xtp_parallel -e iexcitoncl -c map_file=system.xml states=Methane:n2s1 -f state.hdf5 -j "write"

==================================================
========   VOTCA (http://www.votca.org)   ========
==================================================

please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues

xtp_parallel, version 2026-dev gitid: fb6b339 (compiled Oct 22 2026, 18:30:16)

Initializing calculator
... iexcitoncl

... ... Initialized with 1 threads.

... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... iexcitoncl
... ... Writing job file exciton.jobs
... ... In total 8586 jobs
Changes have not been written to state file.

!head -n 15 exciton.jobs

<jobs>
        <job>
                <id>0</id>
                <tag></tag>
                <input>
                        <segment id="0" mps_file="MP_FILES/Methane_n2s1.mps" type="Methane">0</segment>
                        <segment id="2" mps_file="MP_FILES/Methane_n2s1.mps" type="Methane">2</segment>
                </input>
                <status>AVAILABLE</status>
        </job>
        <job>
                <id>1</id>
                <tag></tag>
                <input>
                        <segment id="0" mps_file="MP_FILES/Methane_n2s1.mps" type="Methane">0</segment>

Now we can run and save the jobs. For demo purposes we will run only the first job

!sed -i "s/AVAILABLE/COMPLETE/g" exciton.jobs
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' exciton.jobs
!xtp_parallel -e iexcitoncl -c map_file=system.xml states=Methane:n2s1 -f state.hdf5

==================================================
========   VOTCA (http://www.votca.org)   ========
==================================================

please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues

xtp_parallel, version 2026-dev gitid: fb6b339 (compiled Oct 22 2026, 18:30:16)

Initializing calculator
... iexcitoncl

... ... Initialized with 1 threads.

... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... iexcitoncl
MST ERR Job file = 'exciton.jobs', cache size =  8
MST ERR Initialize jobs from exciton.jobs
MST ERR Registered 8586 jobs.
T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Next job: ID = 0=> [ 0%]
T00 ERR ... 2026-10-22 18:59:59 Evaluating pair 0 [0:2]
T00 ERR ... Reporting job results

T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Sync did not yield any new jobs.
T00 ERR ... Next job: ID = - (none available)
MST ERR Assign jobs from stack
Changes have not been written to state file.

!xtp_parallel -e iexcitoncl -c map_file=system.xml -f state.hdf5 -j "read"

==================================================
========   VOTCA (http://www.votca.org)   ========
==================================================

please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues

xtp_parallel, version 2026-dev gitid: fb6b339 (compiled Oct 22 2026, 18:30:16)

Initializing calculator
... iexcitoncl

... ... Initialized with 1 threads.

... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... iexcitoncl
 ERROR    Neighborlist size 21093
 ERROR    Pairs in jobfile [total:updated:incomplete] 8586:1:8585
Wrote MD topology (step = 0, time = 0) to state.hdf5
... .

Coupling analysis

Using the coupling computed in the previous steps, we will generate an histogram for the squared couplings in logarithmic scale,

!xtp_run -e ianalyze -c states=e,h,s -f state.hdf5

==================================================
========   VOTCA (http://www.votca.org)   ========
==================================================

please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues

xtp_run, version 2026-dev gitid: fb6b339 (compiled Oct 22 2026, 18:30:16)

Initializing calculator
... ianalyze
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... ianalyze
 Using 1 threads
Calculating for state e now.
Calculating for state h now.
Calculating for state s now.
Changes have not been written to state file.

QMMM calculations

Finally let us run a proper qmmm calculation using the qmmm calculator

!cat qmmm.xml

<?xml version="1.0"?>
<options>
  <qmmm help="Executes qmmm calculations for individual molecules and clusters" section="sec:qmmm">
    <print_regions_pdb help="print the geometry of the regions to a pdb file">true</print_regions_pdb>
    <max_iterations help="max iterations for qmmm scf loop">50</max_iterations>
    <map_file help="xml file with segment definition">system.xml</map_file>
    <job_file help="name of jobfile to which jobs are written">qmmm_jobs.xml</job_file>
    <io_jobfile>
    <states>n s1 t1</states>
    </io_jobfile>
    <regions>
      <qmregion help="definition of a region">
        <id help="id of a region has to start from 0">0</id>
        <gwbse>
          <gw>
            <mode>G0W0</mode>
          </gw>
          <bse>
            <exctotal>10</exctotal>
          </bse>
          <ranges>full</ranges>
        </gwbse>
        <dftpackage>
          <basisset>3-21G</basisset>
          <auxbasisset>aux-def2-svp</auxbasisset>
        </dftpackage>
        <statetracker>
          <overlap>0.8</overlap>
        </statetracker>
        <state help="qmstate to calculate i.e. n or s1">jobfile</state>
        <segments help="which segments to include in this region and which geometry they have">jobfile</segments>
      </qmregion>
      <polarregion>
        <id>1</id>
        <cutoff>
          <geometry>n</geometry>
          <radius>1</radius>
          <region>0</region>
        </cutoff>
      </polarregion>
      <staticregion>
        <id>2</id>
        <cutoff>
          <geometry>n</geometry>
          <radius>1.4</radius>
          <region>0</region>
        </cutoff>
      </staticregion>
    </regions>
  </qmmm>
</options>

!xtp_parallel -e qmmm -o qmmm.xml -f state.hdf5 -j "write"

==================================================
========   VOTCA (http://www.votca.org)   ========
==================================================

please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues

xtp_parallel, version 2026-dev gitid: fb6b339 (compiled Oct 22 2026, 18:30:16)

Initializing calculator
... qmmm

... ... Initialized with 1 threads.

... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... qmmm
... ... Writing job file qmmm_jobs.xml
... ... In total 3000 jobs
Changes have not been written to state file.

Lets run just the first job

!sed -i "s/AVAILABLE/COMPLETE/g" qmmm_jobs.xml
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_jobs.xml
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_jobs.xml
!xtp_parallel -e qmmm -o qmmm.xml -x 2 -f state.hdf5 -j run

==================================================
========   VOTCA (http://www.votca.org)   ========
==================================================

please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues

xtp_parallel, version 2026-dev gitid: fb6b339 (compiled Oct 22 2026, 18:30:16)

Initializing calculator
... qmmm

... ... Initialized with 1 threads.

... ... Using 2 openmp threads for 1x2=2 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... qmmm
MST ERR Job file = 'qmmm_jobs.xml', cache size =  8
MST ERR Initialize jobs from qmmm_jobs.xml
MST ERR Registered 3000 jobs.
T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Next job: ID = 0=> [ 0%]
T00 ERR ...  Regions created
T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 10
T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.09315e-15
T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.86711e-15
T00 ERR ... 2026-10-22 19:0:3 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb
T00 ERR ... 2026-10-22 19:0:3 --Inter Region SCF Iteration 1 of 50
T00 ERR ... 2026-10-22 19:0:3 Evaluating qmregion 0
T00 ERR ... 2026-10-22 19:0:3 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-10-22 19:0:3 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-10-22 19:0:3 Using 2 threads
T00 ERR ... 2026-10-22 19:0:3 Using native Eigen implementation, no BLAS overload
T00 ERR ...  Molecule Coordinates [A]
T00 ERR ...   C   +30.3000 +1.2704 +5.5205
T00 ERR ...   H   +31.2392 +1.4802 +6.0301
T00 ERR ...   H   +30.4910 +0.6554 +4.6433
T00 ERR ...   H   +29.8500 +2.2100 +5.2100
T00 ERR ...   H   +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-10-22 19:0:3 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-10-22 19:0:3 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-10-22 19:0:3 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-10-22 19:0:3 Smallest value of AOOverlap matrix is 0.0336407
T00 ERR ... 2026-10-22 19:0:3 Removed 0 basisfunction from inverse overlap matrix (threshold 1e-08)
T00 ERR ... 2026-10-22 19:0:3 Convergence Options:
T00 ERR ...              Delta E [Ha]: 1e-07
T00 ERR ...              DIIS max error: 1e-07
T00 ERR ...              DIIS histlength: 20
T00 ERR ...              ADIIS start: 0.8
T00 ERR ...              DIIS start: 0.002
T00 ERR ...              Deleting oldest element from DIIS hist
T00 ERR ...              Levelshift[Ha]: 0
T00 ERR ...              Levelshift end: 0.2
T00 ERR ...              Mixing Parameter alpha: 0.7
T00 ERR ...              Mixing end: 0.8
T00 ERR ...              Second-order (TRAH) steps: auto
T00 ERR ...              Energy reset [Ha]: 1
T00 ERR ... 2026-10-22 19:0:3 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-10-22 19:0:3 DFT dimensions: 17 basis functions, 2 threads
T00 ERR ... 2026-10-22 19:0:3 RI: 104 aux functions (0 removed from the metric); stored 3c tensor 0.000119 GB (100% of the pairs at ri_pair_threshold 1e-10); J/K scratch up to about 1.72e-05 GB
T00 ERR ... 2026-10-22 19:0:3 Resident memory after setup: 0.113 GB
T00 ERR ... 2026-10-22 19:0:3 Constructed independent particle hamiltonian
T00 ERR ... 2026-10-22 19:0:3 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-10-22 19:0:3 1350 External sites
T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +65.3194 +7.4736 +9.6186   +0.0822   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +63.1170 +9.8077 +10.6203   +0.0817   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +64.7422 +7.9557 +12.9068   +0.0819   +0.0000 +0.0000 +0.0000
T00 ERR ...   C   +63.9128 -0.3996 +22.8673   -0.3282   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +63.0449 -1.1731 +21.1692   +0.0824   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +62.7676 +1.1530 +23.5795   +0.0822   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +64.0430 -1.8922 +24.2830   +0.0817   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +65.8004 +0.2810 +22.4122   +0.0819   +0.0000 +0.0000 +0.0000
T00 ERR ...   C   +61.7182 -0.4374 -3.3115   -0.3282   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +60.6600 -1.0798 -4.9554   +0.0824   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +63.3309 +0.6815 -3.9252   +0.0822   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +62.3800 -2.0623 -2.2148   +0.0817   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +60.5092 +0.7345 -2.1392   +0.0819   +0.0000 +0.0000 +0.0000
T00 ERR ...   C   +62.0402 +12.7739 +4.5175   -0.3282   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +60.1049 +13.3052 +4.0622   +0.0824   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +62.0812 +11.8167 +6.3372   +0.0822   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +63.2115 +14.4753 +4.6109   +0.0817   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +62.7769 +11.5084 +3.0803   +0.0819   +0.0000 +0.0000 +0.0000
T00 ERR ...   C   +60.6789 +14.3239 +12.6808   -0.3282   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +61.0756 +13.9461 +10.6972   +0.0824   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +61.0224 +16.3108 +13.0851   +0.0822   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +58.7327 +13.8328 +13.0580   +0.0817   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +61.9074 +13.1525 +13.8517   +0.0819   +0.0000 +0.0000 +0.0000
T00 ERR ...   C   +68.7870 +4.1961 +17.9521   -0.3282   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +68.2015 +2.4962 +18.9532   +0.0824   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +67.2445 +4.8625 +16.7665   +0.0822   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +70.4303 +3.7606 +16.7997   +0.0817   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +69.2964 +5.6503 +19.3130   +0.0819   +0.0000 +0.0000 +0.0000
T00 ERR ...   C   +54.0832 +4.4983 +27.1938   -0.3282   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +53.5372 +6.4564 +27.5139   +0.0824   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +52.9768 +3.2670 +28.4141   +0.0822   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +53.7249 +4.0062 +25.2278   +0.0817   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +56.0682 +4.2330 +27.6278   +0.0819   +0.0000 +0.0000 +0.0000
T00 ERR ...   C   +63.8174 +6.3112 -1.0788   -0.3282   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +65.2393 +6.4796 +0.3993   +0.0824   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +62.4364 +4.8836 -0.5459   +0.0822   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +64.7422 +5.7637 -2.8384   +0.0817   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +62.8903 +8.1258 -1.3455   +0.0819   +0.0000 +0.0000 +0.0000
T00 ERR ...   C   +64.1752 +19.2751 +7.8615   -0.3282   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +62.9276 +19.0860 +6.2359   +0.0824   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +63.4396 +18.1623 +9.4267   +0.0822   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +66.0461 +18.6138 +7.3699   +0.0817   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +64.2509 +21.2405 +8.4282   +0.0819   +0.0000 +0.0000 +0.0000
T00 ERR ...   C   +61.3975 +17.7254 +18.4625   -0.3282   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +60.9990 +19.0346 +16.9256   +0.0824   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +61.0958 +18.6680 +20.2653   +0.0822   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +60.1502 +16.1005 +18.3303   +0.0817   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   +0.0000 +0.0000 +0.0000
T00 ERR ...               ... (1300 sites not displayed)

T00 ERR ... 2026-10-22 19:0:3 Filled DFT permanent multipole potential matrix
T00 ERR ... 2026-10-22 19:0:3 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-10-22 19:0:3 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-10-22 19:0:3 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-10-22 19:0:3 Setup Initial Guess using: atom
T00 ERR ... 2026-10-22 19:0:3 Calculating atom density for C
T00 ERR ... 2026-10-22 19:0:3 Calculating atom density for H
T00 ERR ... 2026-10-22 19:0:3 STARTING SCF cycle
T00 ERR ...  --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:3 Iteration 1 of 100
T00 ERR ... 2026-10-22 19:0:3 Total Energy -40.1673070031
T00 ERR ... 2026-10-22 19:0:3 DIIs error 0.215819181581
T00 ERR ... 2026-10-22 19:0:3 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:3 Iteration 2 of 100
T00 ERR ... 2026-10-22 19:0:3 Total Energy -40.198838408
T00 ERR ... 2026-10-22 19:0:3 DIIs error 0.127717326087
T00 ERR ... 2026-10-22 19:0:3 Delta Etot -0.0315314048918
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:3 Iteration 3 of 100
T00 ERR ... 2026-10-22 19:0:3 Total Energy -40.2133530028
T00 ERR ... 2026-10-22 19:0:3 DIIs error 0.0793798258119
T00 ERR ... 2026-10-22 19:0:3 Delta Etot -0.0145145947963
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:3 Iteration 4 of 100
T00 ERR ... 2026-10-22 19:0:3 Total Energy -40.2404628711
T00 ERR ... 2026-10-22 19:0:3 DIIs error 0.0276715325653
T00 ERR ... 2026-10-22 19:0:3 Delta Etot -0.0271098683013
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:3 Iteration 5 of 100
T00 ERR ... 2026-10-22 19:0:3 Total Energy -40.2403715746
T00 ERR ... 2026-10-22 19:0:3 DIIs error 0.0290141624337
T00 ERR ... 2026-10-22 19:0:3 Delta Etot 9.12964941833e-05
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:3 Iteration 6 of 100
T00 ERR ... 2026-10-22 19:0:3 Total Energy -40.2424136342
T00 ERR ... 2026-10-22 19:0:3 DIIs error 0.000287149876393
T00 ERR ... 2026-10-22 19:0:3 Delta Etot -0.00204205964634
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:3 Iteration 7 of 100
T00 ERR ... 2026-10-22 19:0:3 Total Energy -40.242413845
T00 ERR ... 2026-10-22 19:0:3 DIIs error 1.89950775747e-05
T00 ERR ... 2026-10-22 19:0:3 Delta Etot -2.10767552744e-07
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:3 Iteration 8 of 100
T00 ERR ... 2026-10-22 19:0:3 Total Energy -40.2424138451
T00 ERR ... 2026-10-22 19:0:3 DIIs error 9.72638511979e-06
T00 ERR ... 2026-10-22 19:0:3 Delta Etot -1.60575552854e-10
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:3 Iteration 9 of 100
T00 ERR ... 2026-10-22 19:0:3 Total Energy -40.2424138455
T00 ERR ... 2026-10-22 19:0:3 DIIs error 2.69468380195e-06
T00 ERR ... 2026-10-22 19:0:3 Delta Etot -3.21406901094e-10
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:3 Iteration 10 of 100
T00 ERR ... 2026-10-22 19:0:3 Total Energy -40.2424138455
T00 ERR ... 2026-10-22 19:0:3 DIIs error 7.70378567097e-07
T00 ERR ... 2026-10-22 19:0:3 Delta Etot -2.58282284449e-11
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:3 Iteration 11 of 100
T00 ERR ... 2026-10-22 19:0:3 Total Energy -40.2424138455
T00 ERR ... 2026-10-22 19:0:3 DIIs error 1.22962619964e-08
T00 ERR ... 2026-10-22 19:0:3 Delta Etot -2.06767936106e-12
T00 ERR ... 2026-10-22 19:0:3 Total Energy has converged to -2.06767936e-12[Ha] after 11 iterations. DIIS error is converged up to 1.2296262e-08
T00 ERR ... 2026-10-22 19:0:3 Final Single Point Energy -40.2424138455 Ha
T00 ERR ... 2026-10-22 19:0:3 Final Local Exc contribution -5.18435612611 Ha
T00 ERR ... 2026-10-22 19:0:3 Final Non Local Ex contribution -1.63928270032 Ha
T00 ERR ...   Orbital energies:
T00 ERR ...   index occupation energy(Hartree)
T00 ERR ...      0      2   -10.1489317525
T00 ERR ...      1      2   -0.7132904410
T00 ERR ...      2      2   -0.4030713272
T00 ERR ...      3      2   -0.4023963806
T00 ERR ...      4      2   -0.4011120793
T00 ERR ...      5      0   +0.1603096276
T00 ERR ...      6      0   +0.2042082499
T00 ERR ...      7      0   +0.2067242790
T00 ERR ...      8      0   +0.2073711845
T00 ERR ...      9      0   +0.7230331627
T00 ERR ...     10      0   +0.7243405881
T00 ERR ...     11      0   +0.7264635791
T00 ERR ...     12      0   +1.0550127628
T00 ERR ...     13      0   +1.0860845420
T00 ERR ...     14      0   +1.0887857976
T00 ERR ...     15      0   +1.0898327459
T00 ERR ...     16      0   +1.7110608067
T00 ERR ... 2026-10-22 19:0:3 Electric Dipole is[e*bohr]:
                 dx=0.00699744426857
                 dy=0.00987002180346
                 dz=-0.00920995433146
T00 ERR ...  DFT timing summary (wall clock)
T00 ERR ...    part                                     calls    time [s]   per call      %
T00 ERR ...    setup: overlap, S^-1/2                       1        0.00      0.000    0.1
T00 ERR ...    setup: RI metric V^-1/2                      1        0.00      0.001    0.2
T00 ERR ...    setup: RI 3c integrals                       1        0.00      0.001    0.2
T00 ERR ...    setup: one-electron H0                       1        0.00      0.000    0.0
T00 ERR ...    setup: external multipoles                   1        0.02      0.020    3.3
T00 ERR ...    setup: XC grid                               1        0.03      0.027    4.5
T00 ERR ...    guess: atomic densities                      1        0.09      0.093   15.4
T00 ERR ...    Vxc                                         12        0.42      0.035   70.2
T00 ERR ...    J (RI)                                      12        0.00      0.000    0.0
T00 ERR ...    K (RI, from density matrix)                  4        0.00      0.000    0.1
T00 ERR ...    DIIS/ADIIS + diagonalisation                11        0.00      0.000    0.3
T00 ERR ...    K (RI, from occupied MOs)                    8        0.00      0.000    0.1
T00 ERR ...    not itemised                                          0.03               5.5
T00 ERR ...    total                                                 0.60
T00 ERR ... 2026-10-22 19:0:3 Peak resident memory of this process so far: 0.116 GB
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-10-22 19:0:3 DFT calculation took 0.603 seconds.
T00 ERR ... 2026-10-22 19:0:3 Evaluating polarregion 1
T00 ERR ... 2026-10-22 19:0:3 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... 2026-10-22 19:0:4 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-10-22 19:0:4 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-10-22 19:0:4 CG: #iterations: 6, estimated error: 2.01e-05
T00 ERR ...   Total static energy [hrt]= 0.0009102654542
T00 ERR ...   Total polar energy [hrt]= -0.0006100905343
T00 ERR ...  Total energy [hrt]= 0.0003001749199
T00 ERR ... 2026-10-22 19:0:4 Evaluating staticregion 2
T00 ERR ... 2026-10-22 19:0:4 Writing checkpoint to checkpoint_iter_1.hdf5
T00 ERR ...  Region:qmregion 0 is not converged deltaE=-40.24241385 RMS Dmat=0.2630668209 MaxDmat=1.975034803 (orthonormal basis; AO basis: RMS 0.163565 Max 2.03429)
T00 ERR ... 2026-10-22 19:0:4 Region:polarregion 1 is not converged deltaE=0.0003001749199
T00 ERR ... 2026-10-22 19:0:4 --Total Energy all regions -40.24211367
T00 ERR ... 2026-10-22 19:0:4 --Inter Region SCF Iteration 2 of 50
T00 ERR ... 2026-10-22 19:0:4 Evaluating qmregion 0
T00 ERR ... 2026-10-22 19:0:4 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-10-22 19:0:4 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-10-22 19:0:4 SCF thresholds for this run: Delta E 5e-06 Ha, DIIS error 5e-06 (set by the caller)
T00 ERR ... 2026-10-22 19:0:4 Using 2 threads
T00 ERR ... 2026-10-22 19:0:4 Using native Eigen implementation, no BLAS overload
T00 ERR ...  Molecule Coordinates [A]
T00 ERR ...   C   +30.3000 +1.2704 +5.5205
T00 ERR ...   H   +31.2392 +1.4802 +6.0301
T00 ERR ...   H   +30.4910 +0.6554 +4.6433
T00 ERR ...   H   +29.8500 +2.2100 +5.2100
T00 ERR ...   H   +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-10-22 19:0:4 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-10-22 19:0:4 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-10-22 19:0:4 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-10-22 19:0:4 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-10-22 19:0:4 Removed 0 basisfunction from inverse overlap matrix (threshold 1e-08)
T00 ERR ... 2026-10-22 19:0:4 Convergence Options:
T00 ERR ...              Delta E [Ha]: 5e-06
T00 ERR ...              DIIS max error: 5e-06
T00 ERR ...              DIIS histlength: 20
T00 ERR ...              ADIIS start: 0.8
T00 ERR ...              DIIS start: 0.002
T00 ERR ...              Deleting oldest element from DIIS hist
T00 ERR ...              Levelshift[Ha]: 0
T00 ERR ...              Levelshift end: 0.2
T00 ERR ...              Mixing Parameter alpha: 0.7
T00 ERR ...              Mixing end: 0.8
T00 ERR ...              Second-order (TRAH) steps: auto
T00 ERR ...              Energy reset [Ha]: 1
T00 ERR ... 2026-10-22 19:0:4 Reusing the RI integrals of the previous run (same basis sets and geometry)
T00 ERR ... 2026-10-22 19:0:4 DFT dimensions: 17 basis functions, 2 threads
T00 ERR ... 2026-10-22 19:0:4 RI: 104 aux functions (0 removed from the metric); stored 3c tensor 0.000119 GB (100% of the pairs at ri_pair_threshold 1e-10); J/K scratch up to about 1.72e-05 GB
T00 ERR ... 2026-10-22 19:0:4 Resident memory after setup: 0.117 GB
T00 ERR ... 2026-10-22 19:0:4 Starting from the orbitals of the previous QM/MM iteration
T00 ERR ... 2026-10-22 19:0:4 Constructed independent particle hamiltonian
T00 ERR ... 2026-10-22 19:0:4 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-10-22 19:0:4 1350 External sites
T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0023 -0.0026 -0.0071
T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0017 -0.0006 -0.0018
T00 ERR ...   H   +65.3194 +7.4736 +9.6186   +0.0822   +0.0015 -0.0009 -0.0014
T00 ERR ...   H   +63.1170 +9.8077 +10.6203   +0.0817   +0.0003 -0.0004 +0.0009
T00 ERR ...   H   +64.7422 +7.9557 +12.9068   +0.0819   +0.0025 +0.0030 -0.0028
T00 ERR ...   C   +63.9128 -0.3996 +22.8673   -0.3282   -0.0018 +0.0027 +0.0048
T00 ERR ...   H   +63.0449 -1.1731 +21.1692   +0.0824   +0.0009 +0.0003 +0.0015
T00 ERR ...   H   +62.7676 +1.1530 +23.5795   +0.0822   -0.0011 +0.0054 +0.0020
T00 ERR ...   H   +64.0430 -1.8922 +24.2830   +0.0817   +0.0013 +0.0001 -0.0010
T00 ERR ...   H   +65.8004 +0.2810 +22.4122   +0.0819   -0.0031 -0.0003 +0.0013
T00 ERR ...   C   +61.7182 -0.4374 -3.3115   -0.3282   +0.0004 -0.0004 +0.0004
T00 ERR ...   H   +60.6600 -1.0798 -4.9554   +0.0824   +0.0012 +0.0017 +0.0012
T00 ERR ...   H   +63.3309 +0.6815 -3.9252   +0.0822   -0.0010 -0.0012 -0.0005
T00 ERR ...   H   +62.3800 -2.0623 -2.2148   +0.0817   +0.0014 -0.0012 +0.0006
T00 ERR ...   H   +60.5092 +0.7345 -2.1392   +0.0819   -0.0024 -0.0025 -0.0022
T00 ERR ...   C   +62.0402 +12.7739 +4.5175   -0.3282   +0.0014 -0.0014 +0.0034
T00 ERR ...   H   +60.1049 +13.3052 +4.0622   +0.0824   -0.0001 -0.0021 -0.0002
T00 ERR ...   H   +62.0812 +11.8167 +6.3372   +0.0822   -0.0005 -0.0035 -0.0004
T00 ERR ...   H   +63.2115 +14.4753 +4.6109   +0.0817   +0.0022 +0.0014 +0.0015
T00 ERR ...   H   +62.7769 +11.5084 +3.0803   +0.0819   -0.0008 -0.0012 +0.0015
T00 ERR ...   C   +60.6789 +14.3239 +12.6808   -0.3282   -0.0029 +0.0004 +0.0003
T00 ERR ...   H   +61.0756 +13.9461 +10.6972   +0.0824   -0.0044 +0.0027 -0.0009
T00 ERR ...   H   +61.0224 +16.3108 +13.0851   +0.0822   -0.0003 -0.0006 +0.0029
T00 ERR ...   H   +58.7327 +13.8328 +13.0580   +0.0817   +0.0003 -0.0017 -0.0004
T00 ERR ...   H   +61.9074 +13.1525 +13.8517   +0.0819   -0.0011 -0.0014 +0.0030
T00 ERR ...   C   +68.7870 +4.1961 +17.9521   -0.3282   +0.0040 +0.0012 +0.0051
T00 ERR ...   H   +68.2015 +2.4962 +18.9532   +0.0824   +0.0001 +0.0002 -0.0018
T00 ERR ...   H   +67.2445 +4.8625 +16.7665   +0.0822   +0.0006 -0.0026 +0.0019
T00 ERR ...   H   +70.4303 +3.7606 +16.7997   +0.0817   -0.0010 +0.0014 +0.0001
T00 ERR ...   H   +69.2964 +5.6503 +19.3130   +0.0819   +0.0009 +0.0010 +0.0051
T00 ERR ...   C   +54.0832 +4.4983 +27.1938   -0.3282   -0.0002 -0.0014 -0.0006
T00 ERR ...   H   +53.5372 +6.4564 +27.5139   +0.0824   -0.0012 -0.0009 +0.0003
T00 ERR ...   H   +52.9768 +3.2670 +28.4141   +0.0822   -0.0006 -0.0011 +0.0004
T00 ERR ...   H   +53.7249 +4.0062 +25.2278   +0.0817   +0.0023 -0.0001 +0.0009
T00 ERR ...   H   +56.0682 +4.2330 +27.6278   +0.0819   -0.0029 +0.0017 -0.0014
T00 ERR ...   C   +63.8174 +6.3112 -1.0788   -0.3282   -0.0012 +0.0005 +0.0014
T00 ERR ...   H   +65.2393 +6.4796 +0.3993   +0.0824   -0.0006 -0.0007 +0.0023
T00 ERR ...   H   +62.4364 +4.8836 -0.5459   +0.0822   +0.0019 +0.0016 +0.0003
T00 ERR ...   H   +64.7422 +5.7637 -2.8384   +0.0817   -0.0007 +0.0031 +0.0009
T00 ERR ...   H   +62.8903 +8.1258 -1.3455   +0.0819   -0.0008 -0.0013 -0.0031
T00 ERR ...   C   +64.1752 +19.2751 +7.8615   -0.3282   +0.0044 -0.0010 +0.0007
T00 ERR ...   H   +62.9276 +19.0860 +6.2359   +0.0824   -0.0013 +0.0000 +0.0022
T00 ERR ...   H   +63.4396 +18.1623 +9.4267   +0.0822   +0.0009 -0.0007 -0.0001
T00 ERR ...   H   +66.0461 +18.6138 +7.3699   +0.0817   +0.0010 -0.0012 -0.0000
T00 ERR ...   H   +64.2509 +21.2405 +8.4282   +0.0819   +0.0016 +0.0003 -0.0004
T00 ERR ...   C   +61.3975 +17.7254 +18.4625   -0.3282   +0.0020 -0.0008 +0.0016
T00 ERR ...   H   +60.9990 +19.0346 +16.9256   +0.0824   -0.0004 +0.0009 -0.0001
T00 ERR ...   H   +61.0958 +18.6680 +20.2653   +0.0822   +0.0002 -0.0002 -0.0002
T00 ERR ...   H   +60.1502 +16.1005 +18.3303   +0.0817   +0.0028 +0.0002 -0.0011
T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0007 +0.0011
T00 ERR ...               ... (1300 sites not displayed)

T00 ERR ... 2026-10-22 19:0:4 Reusing the permanent multipole potential matrix of the previous run
T00 ERR ... 2026-10-22 19:0:4 Filled DFT induced dipole potential matrix
T00 ERR ... 2026-10-22 19:0:4 Nuclei-external site interaction energy 0.0246285947
T00 ERR ... 2026-10-22 19:0:4 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-10-22 19:0:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-10-22 19:0:4 Reading guess from orbitals object/file
T00 ERR ... 2026-10-22 19:0:4 STARTING SCF cycle
T00 ERR ...  --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:4 Iteration 1 of 100
T00 ERR ... 2026-10-22 19:0:4 Total Energy -40.2424754574
T00 ERR ... 2026-10-22 19:0:4 DIIs error 0.000122447244041
T00 ERR ... 2026-10-22 19:0:4 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:4 Iteration 2 of 100
T00 ERR ... 2026-10-22 19:0:4 Total Energy -40.2424755791
T00 ERR ... 2026-10-22 19:0:4 DIIs error 8.70895177668e-05
T00 ERR ... 2026-10-22 19:0:4 Delta Etot -1.21666872133e-07
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:4 Iteration 3 of 100
T00 ERR ... 2026-10-22 19:0:4 Total Energy -40.2424755927
T00 ERR ... 2026-10-22 19:0:4 DIIs error 4.27723410951e-05
T00 ERR ... 2026-10-22 19:0:4 Delta Etot -1.35443869453e-08
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:4 Iteration 4 of 100
T00 ERR ... 2026-10-22 19:0:4 Total Energy -40.2424755975
T00 ERR ... 2026-10-22 19:0:4 DIIs error 5.12941501261e-06
T00 ERR ... 2026-10-22 19:0:4 Delta Etot -4.87265339189e-09
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:4 Iteration 5 of 100
T00 ERR ... 2026-10-22 19:0:4 Total Energy -40.2424755976
T00 ERR ... 2026-10-22 19:0:4 DIIs error 5.5848279266e-08
T00 ERR ... 2026-10-22 19:0:4 Delta Etot -7.93534127297e-11
T00 ERR ... 2026-10-22 19:0:4 Total Energy has converged to -7.93534127e-11[Ha] after 5 iterations. DIIS error is converged up to 5.58482793e-08
T00 ERR ... 2026-10-22 19:0:4 Final Single Point Energy -40.2424755976 Ha
T00 ERR ... 2026-10-22 19:0:4 Final Local Exc contribution -5.18438664322 Ha
T00 ERR ... 2026-10-22 19:0:4 Final Non Local Ex contribution -1.6392907036 Ha
T00 ERR ...   Orbital energies:
T00 ERR ...   index occupation energy(Hartree)
T00 ERR ...      0      2   -10.1492575723
T00 ERR ...      1      2   -0.7136670569
T00 ERR ...      2      2   -0.4033850261
T00 ERR ...      3      2   -0.4027679141
T00 ERR ...      4      2   -0.4015036448
T00 ERR ...      5      0   +0.1600847782
T00 ERR ...      6      0   +0.2040536002
T00 ERR ...      7      0   +0.2064983184
T00 ERR ...      8      0   +0.2070188590
T00 ERR ...      9      0   +0.7225963223
T00 ERR ...     10      0   +0.7238947958
T00 ERR ...     11      0   +0.7260292804
T00 ERR ...     12      0   +1.0546673732
T00 ERR ...     13      0   +1.0858849386
T00 ERR ...     14      0   +1.0885046113
T00 ERR ...     15      0   +1.0894811769
T00 ERR ...     16      0   +1.7107222280
T00 ERR ... 2026-10-22 19:0:4 Electric Dipole is[e*bohr]:
                 dx=0.0068537707427
                 dy=0.00923445832273
                 dz=-0.00815833221626
T00 ERR ...  DFT timing summary (wall clock)
T00 ERR ...    part                                     calls    time [s]   per call      %
T00 ERR ...    setup: overlap, S^-1/2                       1        0.00      0.000    0.1
T00 ERR ...    setup: one-electron H0                       1        0.00      0.000    0.1
T00 ERR ...    setup: external multipoles                   1        0.01      0.009    3.7
T00 ERR ...    setup: XC grid                               1        0.03      0.027   11.0
T00 ERR ...    Vxc                                          5        0.18      0.035   70.9
T00 ERR ...    J (RI)                                       5        0.00      0.000    0.1
T00 ERR ...    K (RI, from density matrix)                  1        0.00      0.000    0.0
T00 ERR ...    DIIS/ADIIS + diagonalisation                 5        0.00      0.000    0.3
T00 ERR ...    K (RI, from occupied MOs)                    4        0.00      0.000    0.1
T00 ERR ...    not itemised                                          0.03              13.7
T00 ERR ...    total                                                 0.25
T00 ERR ... 2026-10-22 19:0:4 Peak resident memory of this process so far: 0.119 GB
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-10-22 19:0:4 DFT calculation took 0.25 seconds.
T00 ERR ... 2026-10-22 19:0:4 Evaluating polarregion 1
T00 ERR ... 2026-10-22 19:0:4 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... 2026-10-22 19:0:4 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-10-22 19:0:4 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-10-22 19:0:4 CG: #iterations: 2, estimated error: 3.23e-05
T00 ERR ...   Total static energy [hrt]= 0.0009102654542
T00 ERR ...   Total polar energy [hrt]= -0.0006099814209
T00 ERR ...  Total energy [hrt]= 0.0003002840333
T00 ERR ... 2026-10-22 19:0:5 Evaluating staticregion 2
T00 ERR ... 2026-10-22 19:0:5 Writing checkpoint to checkpoint_iter_2.hdf5
T00 ERR ...  Region:qmregion 0 is not converged deltaE=-6.175212791e-05 RMS Dmat=5.322077953e-05 MaxDmat=0.0003110984407 (orthonormal basis; AO basis: RMS 9.66227e-05 Max 0.000564171)
T00 ERR ... 2026-10-22 19:0:5 Region:polarregion 1 is converged deltaE=1.091134564e-07
T00 ERR ... 2026-10-22 19:0:5 --Total Energy all regions -40.24217531
T00 ERR ... 2026-10-22 19:0:5 --Inter Region SCF Iteration 3 of 50
T00 ERR ... 2026-10-22 19:0:5 Evaluating qmregion 0
T00 ERR ... 2026-10-22 19:0:5 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-10-22 19:0:5 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-10-22 19:0:5 SCF thresholds for this run: Delta E 5e-06 Ha, DIIS error 5e-06 (set by the caller)
T00 ERR ... 2026-10-22 19:0:5 Using 2 threads
T00 ERR ... 2026-10-22 19:0:5 Using native Eigen implementation, no BLAS overload
T00 ERR ...  Molecule Coordinates [A]
T00 ERR ...   C   +30.3000 +1.2704 +5.5205
T00 ERR ...   H   +31.2392 +1.4802 +6.0301
T00 ERR ...   H   +30.4910 +0.6554 +4.6433
T00 ERR ...   H   +29.8500 +2.2100 +5.2100
T00 ERR ...   H   +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-10-22 19:0:5 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-10-22 19:0:5 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-10-22 19:0:5 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-10-22 19:0:5 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-10-22 19:0:5 Removed 0 basisfunction from inverse overlap matrix (threshold 1e-08)
T00 ERR ... 2026-10-22 19:0:5 Convergence Options:
T00 ERR ...              Delta E [Ha]: 5e-06
T00 ERR ...              DIIS max error: 5e-06
T00 ERR ...              DIIS histlength: 20
T00 ERR ...              ADIIS start: 0.8
T00 ERR ...              DIIS start: 0.002
T00 ERR ...              Deleting oldest element from DIIS hist
T00 ERR ...              Levelshift[Ha]: 0
T00 ERR ...              Levelshift end: 0.2
T00 ERR ...              Mixing Parameter alpha: 0.7
T00 ERR ...              Mixing end: 0.8
T00 ERR ...              Second-order (TRAH) steps: auto
T00 ERR ...              Energy reset [Ha]: 1
T00 ERR ... 2026-10-22 19:0:5 Reusing the RI integrals of the previous run (same basis sets and geometry)
T00 ERR ... 2026-10-22 19:0:5 DFT dimensions: 17 basis functions, 2 threads
T00 ERR ... 2026-10-22 19:0:5 RI: 104 aux functions (0 removed from the metric); stored 3c tensor 0.000119 GB (100% of the pairs at ri_pair_threshold 1e-10); J/K scratch up to about 1.72e-05 GB
T00 ERR ... 2026-10-22 19:0:5 Resident memory after setup: 0.122 GB
T00 ERR ... 2026-10-22 19:0:5 Starting from the orbitals of the previous QM/MM iteration
T00 ERR ... 2026-10-22 19:0:5 Constructed independent particle hamiltonian
T00 ERR ... 2026-10-22 19:0:5 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-10-22 19:0:5 1350 External sites
T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0023 -0.0026 -0.0071
T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0017 -0.0006 -0.0018
T00 ERR ...   H   +65.3194 +7.4736 +9.6186   +0.0822   +0.0015 -0.0009 -0.0014
T00 ERR ...   H   +63.1170 +9.8077 +10.6203   +0.0817   +0.0003 -0.0004 +0.0009
T00 ERR ...   H   +64.7422 +7.9557 +12.9068   +0.0819   +0.0025 +0.0030 -0.0028
T00 ERR ...   C   +63.9128 -0.3996 +22.8673   -0.3282   -0.0018 +0.0027 +0.0048
T00 ERR ...   H   +63.0449 -1.1731 +21.1692   +0.0824   +0.0009 +0.0003 +0.0015
T00 ERR ...   H   +62.7676 +1.1530 +23.5795   +0.0822   -0.0011 +0.0054 +0.0020
T00 ERR ...   H   +64.0430 -1.8922 +24.2830   +0.0817   +0.0013 +0.0001 -0.0010
T00 ERR ...   H   +65.8004 +0.2810 +22.4122   +0.0819   -0.0031 -0.0003 +0.0013
T00 ERR ...   C   +61.7182 -0.4374 -3.3115   -0.3282   +0.0004 -0.0004 +0.0004
T00 ERR ...   H   +60.6600 -1.0798 -4.9554   +0.0824   +0.0012 +0.0017 +0.0012
T00 ERR ...   H   +63.3309 +0.6815 -3.9252   +0.0822   -0.0010 -0.0012 -0.0005
T00 ERR ...   H   +62.3800 -2.0623 -2.2148   +0.0817   +0.0014 -0.0012 +0.0006
T00 ERR ...   H   +60.5092 +0.7345 -2.1392   +0.0819   -0.0024 -0.0025 -0.0022
T00 ERR ...   C   +62.0402 +12.7739 +4.5175   -0.3282   +0.0014 -0.0014 +0.0034
T00 ERR ...   H   +60.1049 +13.3052 +4.0622   +0.0824   -0.0001 -0.0021 -0.0002
T00 ERR ...   H   +62.0812 +11.8167 +6.3372   +0.0822   -0.0005 -0.0035 -0.0004
T00 ERR ...   H   +63.2115 +14.4753 +4.6109   +0.0817   +0.0022 +0.0014 +0.0015
T00 ERR ...   H   +62.7769 +11.5084 +3.0803   +0.0819   -0.0008 -0.0012 +0.0015
T00 ERR ...   C   +60.6789 +14.3239 +12.6808   -0.3282   -0.0029 +0.0004 +0.0003
T00 ERR ...   H   +61.0756 +13.9461 +10.6972   +0.0824   -0.0044 +0.0027 -0.0009
T00 ERR ...   H   +61.0224 +16.3108 +13.0851   +0.0822   -0.0003 -0.0006 +0.0029
T00 ERR ...   H   +58.7327 +13.8328 +13.0580   +0.0817   +0.0003 -0.0017 -0.0004
T00 ERR ...   H   +61.9074 +13.1525 +13.8517   +0.0819   -0.0011 -0.0014 +0.0030
T00 ERR ...   C   +68.7870 +4.1961 +17.9521   -0.3282   +0.0041 +0.0012 +0.0051
T00 ERR ...   H   +68.2015 +2.4962 +18.9532   +0.0824   +0.0001 +0.0002 -0.0018
T00 ERR ...   H   +67.2445 +4.8625 +16.7665   +0.0822   +0.0006 -0.0026 +0.0019
T00 ERR ...   H   +70.4303 +3.7606 +16.7997   +0.0817   -0.0010 +0.0014 +0.0001
T00 ERR ...   H   +69.2964 +5.6503 +19.3130   +0.0819   +0.0009 +0.0010 +0.0051
T00 ERR ...   C   +54.0832 +4.4983 +27.1938   -0.3282   -0.0002 -0.0014 -0.0006
T00 ERR ...   H   +53.5372 +6.4564 +27.5139   +0.0824   -0.0012 -0.0009 +0.0003
T00 ERR ...   H   +52.9768 +3.2670 +28.4141   +0.0822   -0.0006 -0.0011 +0.0004
T00 ERR ...   H   +53.7249 +4.0062 +25.2278   +0.0817   +0.0023 -0.0001 +0.0009
T00 ERR ...   H   +56.0682 +4.2330 +27.6278   +0.0819   -0.0029 +0.0017 -0.0014
T00 ERR ...   C   +63.8174 +6.3112 -1.0788   -0.3282   -0.0012 +0.0005 +0.0014
T00 ERR ...   H   +65.2393 +6.4796 +0.3993   +0.0824   -0.0006 -0.0007 +0.0023
T00 ERR ...   H   +62.4364 +4.8836 -0.5459   +0.0822   +0.0019 +0.0016 +0.0003
T00 ERR ...   H   +64.7422 +5.7637 -2.8384   +0.0817   -0.0007 +0.0031 +0.0009
T00 ERR ...   H   +62.8903 +8.1258 -1.3455   +0.0819   -0.0008 -0.0013 -0.0031
T00 ERR ...   C   +64.1752 +19.2751 +7.8615   -0.3282   +0.0044 -0.0010 +0.0007
T00 ERR ...   H   +62.9276 +19.0860 +6.2359   +0.0824   -0.0013 -0.0000 +0.0022
T00 ERR ...   H   +63.4396 +18.1623 +9.4267   +0.0822   +0.0009 -0.0007 -0.0002
T00 ERR ...   H   +66.0461 +18.6138 +7.3699   +0.0817   +0.0010 -0.0012 -0.0000
T00 ERR ...   H   +64.2509 +21.2405 +8.4282   +0.0819   +0.0016 +0.0003 -0.0004
T00 ERR ...   C   +61.3975 +17.7254 +18.4625   -0.3282   +0.0020 -0.0008 +0.0016
T00 ERR ...   H   +60.9990 +19.0346 +16.9256   +0.0824   -0.0004 +0.0009 -0.0001
T00 ERR ...   H   +61.0958 +18.6680 +20.2653   +0.0822   +0.0002 -0.0002 -0.0002
T00 ERR ...   H   +60.1502 +16.1005 +18.3303   +0.0817   +0.0028 +0.0002 -0.0011
T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0007 +0.0011
T00 ERR ...               ... (1300 sites not displayed)

T00 ERR ... 2026-10-22 19:0:5 Reusing the permanent multipole potential matrix of the previous run
T00 ERR ... 2026-10-22 19:0:5 Filled DFT induced dipole potential matrix
T00 ERR ... 2026-10-22 19:0:5 Nuclei-external site interaction energy 0.0246433731
T00 ERR ... 2026-10-22 19:0:5 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-10-22 19:0:5 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-10-22 19:0:5 Reading guess from orbitals object/file
T00 ERR ... 2026-10-22 19:0:5 STARTING SCF cycle
T00 ERR ...  --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:5 Iteration 1 of 100
T00 ERR ... 2026-10-22 19:0:5 Total Energy -40.2424757087
T00 ERR ... 2026-10-22 19:0:5 DIIs error 2.51781719074e-06
T00 ERR ... 2026-10-22 19:0:5 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:5 Iteration 2 of 100
T00 ERR ... 2026-10-22 19:0:5 Total Energy -40.2424757088
T00 ERR ... 2026-10-22 19:0:5 DIIs error 9.70120473986e-07
T00 ERR ... 2026-10-22 19:0:5 Delta Etot -6.3344884893e-11
T00 ERR ... 2026-10-22 19:0:5 Total Energy has converged to -6.33448849e-11[Ha] after 2 iterations. DIIS error is converged up to 9.70120474e-07
T00 ERR ... 2026-10-22 19:0:5 Final Single Point Energy -40.2424757088 Ha
T00 ERR ... 2026-10-22 19:0:5 Final Local Exc contribution -5.1843868812 Ha
T00 ERR ... 2026-10-22 19:0:5 Final Non Local Ex contribution -1.63929077068 Ha
T00 ERR ...   Orbital energies:
T00 ERR ...   index occupation energy(Hartree)
T00 ERR ...      0      2   -10.1492584986
T00 ERR ...      1      2   -0.7136683374
T00 ERR ...      2      2   -0.4033854033
T00 ERR ...      3      2   -0.4027694243
T00 ERR ...      4      2   -0.4015054622
T00 ERR ...      5      0   +0.1600840821
T00 ERR ...      6      0   +0.2040549634
T00 ERR ...      7      0   +0.2064973042
T00 ERR ...      8      0   +0.2070151888
T00 ERR ...      9      0   +0.7225955208
T00 ERR ...     10      0   +0.7238934710
T00 ERR ...     11      0   +0.7260270569
T00 ERR ...     12      0   +1.0546664816
T00 ERR ...     13      0   +1.0858859714
T00 ERR ...     14      0   +1.0885031902
T00 ERR ...     15      0   +1.0894780484
T00 ERR ...     16      0   +1.7107210168
T00 ERR ... 2026-10-22 19:0:5 Electric Dipole is[e*bohr]:
                 dx=0.00684952100479
                 dy=0.00921477239116
                 dz=-0.00812585878907
T00 ERR ...  DFT timing summary (wall clock)
T00 ERR ...    part                                     calls    time [s]   per call      %
T00 ERR ...    setup: overlap, S^-1/2                       1        0.00      0.000    0.2
T00 ERR ...    setup: one-electron H0                       1        0.00      0.000    0.2
T00 ERR ...    setup: external multipoles                   1        0.01      0.010    6.8
T00 ERR ...    setup: XC grid                               1        0.03      0.026   18.6
T00 ERR ...    Vxc                                          2        0.07      0.035   49.9
T00 ERR ...    J (RI)                                       2        0.00      0.000    0.0
T00 ERR ...    K (RI, from density matrix)                  1        0.00      0.000    0.1
T00 ERR ...    DIIS/ADIIS + diagonalisation                 2        0.00      0.000    0.2
T00 ERR ...    K (RI, from occupied MOs)                    1        0.00      0.000    0.0
T00 ERR ...    not itemised                                          0.03              23.9
T00 ERR ...    total                                                 0.14
T00 ERR ... 2026-10-22 19:0:5 Peak resident memory of this process so far: 0.122 GB
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-10-22 19:0:5 DFT calculation took 0.145 seconds.
T00 ERR ... 2026-10-22 19:0:5 Evaluating polarregion 1
T00 ERR ... 2026-10-22 19:0:5 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... 2026-10-22 19:0:5 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-10-22 19:0:5 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-10-22 19:0:5 CG: #iterations: 0, estimated error: 1.82e-05
T00 ERR ...   Total static energy [hrt]= 0.0009102654542
T00 ERR ...   Total polar energy [hrt]= -0.0006099814431
T00 ERR ...  Total energy [hrt]= 0.0003002840111
T00 ERR ... 2026-10-22 19:0:5 Evaluating staticregion 2
T00 ERR ... 2026-10-22 19:0:5 Writing checkpoint to checkpoint_iter_3.hdf5
T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.111405936e-07 RMS Dmat=1.148856235e-06 MaxDmat=5.755170587e-06 (orthonormal basis; AO basis: RMS 2.00342e-06 Max 1.03284e-05)
T00 ERR ... 2026-10-22 19:0:5 Region:polarregion 1 is converged deltaE=-2.228263983e-11
T00 ERR ... 2026-10-22 19:0:5 --Total Energy all regions -40.24217542
T00 ERR ... 2026-10-22 19:0:5 Job converged after 3 iterations.
T00 ERR ... Reporting job results

T00 ERR ... Requesting next job
T00 ERR ... Next job: ID = 1
T00 ERR ... Initial state: s1
T00 ERR ... Using overlap filter with threshold 0.8
T00 ERR ...  Regions created
T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0
T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.093148125e-15
T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.867107131e-15
T00 ERR ... 2026-10-22 19:0:5 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb
T00 ERR ... 2026-10-22 19:0:5 --Inter Region SCF Iteration 1 of 50
T00 ERR ... 2026-10-22 19:0:5 Evaluating qmregion 0
T00 ERR ... 2026-10-22 19:0:5 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-10-22 19:0:5 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-10-22 19:0:5 Using 2 threads
T00 ERR ... 2026-10-22 19:0:5 Using native Eigen implementation, no BLAS overload
T00 ERR ...  Molecule Coordinates [A]
T00 ERR ...   C   +30.3000 +1.2704 +5.5205
T00 ERR ...   H   +31.2392 +1.4802 +6.0301
T00 ERR ...   H   +30.4910 +0.6554 +4.6433
T00 ERR ...   H   +29.8500 +2.2100 +5.2100
T00 ERR ...   H   +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-10-22 19:0:5 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-10-22 19:0:5 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-10-22 19:0:5 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-10-22 19:0:5 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-10-22 19:0:5 Removed 0 basisfunction from inverse overlap matrix (threshold 1e-08)
T00 ERR ... 2026-10-22 19:0:5 Convergence Options:
T00 ERR ...              Delta E [Ha]: 1e-07
T00 ERR ...              DIIS max error: 1e-07
T00 ERR ...              DIIS histlength: 20
T00 ERR ...              ADIIS start: 0.8
T00 ERR ...              DIIS start: 0.002
T00 ERR ...              Deleting oldest element from DIIS hist
T00 ERR ...              Levelshift[Ha]: 0
T00 ERR ...              Levelshift end: 0.2
T00 ERR ...              Mixing Parameter alpha: 0.7
T00 ERR ...              Mixing end: 0.8
T00 ERR ...              Second-order (TRAH) steps: auto
T00 ERR ...              Energy reset [Ha]: 1
T00 ERR ... 2026-10-22 19:0:5 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-10-22 19:0:5 DFT dimensions: 17 basis functions, 2 threads
T00 ERR ... 2026-10-22 19:0:5 RI: 104 aux functions (0 removed from the metric); stored 3c tensor 0.000119 GB (100% of the pairs at ri_pair_threshold 1e-10); J/K scratch up to about 1.72e-05 GB
T00 ERR ... 2026-10-22 19:0:5 Resident memory after setup: 0.122 GB
T00 ERR ... 2026-10-22 19:0:5 Constructed independent particle hamiltonian
T00 ERR ... 2026-10-22 19:0:5 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-10-22 19:0:5 1350 External sites
T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +65.3194 +7.4736 +9.6186   +0.0822   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +63.1170 +9.8077 +10.6203   +0.0817   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +64.7422 +7.9557 +12.9068   +0.0819   +0.0000 +0.0000 +0.0000
T00 ERR ...   C   +63.9128 -0.3996 +22.8673   -0.3282   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +63.0449 -1.1731 +21.1692   +0.0824   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +62.7676 +1.1530 +23.5795   +0.0822   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +64.0430 -1.8922 +24.2830   +0.0817   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +65.8004 +0.2810 +22.4122   +0.0819   +0.0000 +0.0000 +0.0000
T00 ERR ...   C   +61.7182 -0.4374 -3.3115   -0.3282   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +60.6600 -1.0798 -4.9554   +0.0824   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +63.3309 +0.6815 -3.9252   +0.0822   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +62.3800 -2.0623 -2.2148   +0.0817   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +60.5092 +0.7345 -2.1392   +0.0819   +0.0000 +0.0000 +0.0000
T00 ERR ...   C   +62.0402 +12.7739 +4.5175   -0.3282   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +60.1049 +13.3052 +4.0622   +0.0824   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +62.0812 +11.8167 +6.3372   +0.0822   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +63.2115 +14.4753 +4.6109   +0.0817   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +62.7769 +11.5084 +3.0803   +0.0819   +0.0000 +0.0000 +0.0000
T00 ERR ...   C   +60.6789 +14.3239 +12.6808   -0.3282   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +61.0756 +13.9461 +10.6972   +0.0824   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +61.0224 +16.3108 +13.0851   +0.0822   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +58.7327 +13.8328 +13.0580   +0.0817   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +61.9074 +13.1525 +13.8517   +0.0819   +0.0000 +0.0000 +0.0000
T00 ERR ...   C   +68.7870 +4.1961 +17.9521   -0.3282   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +68.2015 +2.4962 +18.9532   +0.0824   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +67.2445 +4.8625 +16.7665   +0.0822   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +70.4303 +3.7606 +16.7997   +0.0817   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +69.2964 +5.6503 +19.3130   +0.0819   +0.0000 +0.0000 +0.0000
T00 ERR ...   C   +54.0832 +4.4983 +27.1938   -0.3282   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +53.5372 +6.4564 +27.5139   +0.0824   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +52.9768 +3.2670 +28.4141   +0.0822   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +53.7249 +4.0062 +25.2278   +0.0817   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +56.0682 +4.2330 +27.6278   +0.0819   +0.0000 +0.0000 +0.0000
T00 ERR ...   C   +63.8174 +6.3112 -1.0788   -0.3282   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +65.2393 +6.4796 +0.3993   +0.0824   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +62.4364 +4.8836 -0.5459   +0.0822   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +64.7422 +5.7637 -2.8384   +0.0817   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +62.8903 +8.1258 -1.3455   +0.0819   +0.0000 +0.0000 +0.0000
T00 ERR ...   C   +64.1752 +19.2751 +7.8615   -0.3282   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +62.9276 +19.0860 +6.2359   +0.0824   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +63.4396 +18.1623 +9.4267   +0.0822   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +66.0461 +18.6138 +7.3699   +0.0817   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +64.2509 +21.2405 +8.4282   +0.0819   +0.0000 +0.0000 +0.0000
T00 ERR ...   C   +61.3975 +17.7254 +18.4625   -0.3282   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +60.9990 +19.0346 +16.9256   +0.0824   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +61.0958 +18.6680 +20.2653   +0.0822   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +60.1502 +16.1005 +18.3303   +0.0817   +0.0000 +0.0000 +0.0000
T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   +0.0000 +0.0000 +0.0000
T00 ERR ...               ... (1300 sites not displayed)

T00 ERR ... 2026-10-22 19:0:5 Filled DFT external multipole potential matrix
T00 ERR ... 2026-10-22 19:0:5 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-10-22 19:0:5 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-10-22 19:0:5 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-10-22 19:0:5 Setup Initial Guess using: atom
T00 ERR ... 2026-10-22 19:0:5 Calculating atom density for C
T00 ERR ... 2026-10-22 19:0:5 Calculating atom density for H
T00 ERR ... 2026-10-22 19:0:5 STARTING SCF cycle
T00 ERR ...  --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:5 Iteration 1 of 100
T00 ERR ... 2026-10-22 19:0:5 Total Energy -40.1673070031
T00 ERR ... 2026-10-22 19:0:5 DIIs error 0.215819181581
T00 ERR ... 2026-10-22 19:0:5 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:5 Iteration 2 of 100
T00 ERR ... 2026-10-22 19:0:5 Total Energy -40.198838408
T00 ERR ... 2026-10-22 19:0:5 DIIs error 0.127717326087
T00 ERR ... 2026-10-22 19:0:5 Delta Etot -0.0315314048919
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:5 Iteration 3 of 100
T00 ERR ... 2026-10-22 19:0:5 Total Energy -40.2133530028
T00 ERR ... 2026-10-22 19:0:5 DIIs error 0.079379825812
T00 ERR ... 2026-10-22 19:0:5 Delta Etot -0.0145145947964
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:5 Iteration 4 of 100
T00 ERR ... 2026-10-22 19:0:5 Total Energy -40.2404628711
T00 ERR ... 2026-10-22 19:0:5 DIIs error 0.0276715325654
T00 ERR ... 2026-10-22 19:0:5 Delta Etot -0.0271098683015
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:5 Iteration 5 of 100
T00 ERR ... 2026-10-22 19:0:6 Total Energy -40.2403715746
T00 ERR ... 2026-10-22 19:0:6 DIIs error 0.0290141624337
T00 ERR ... 2026-10-22 19:0:6 Delta Etot 9.12964942188e-05
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:6 Iteration 6 of 100
T00 ERR ... 2026-10-22 19:0:6 Total Energy -40.2424136342
T00 ERR ... 2026-10-22 19:0:6 DIIs error 0.000287149876566
T00 ERR ... 2026-10-22 19:0:6 Delta Etot -0.00204205964627
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:6 Iteration 7 of 100
T00 ERR ... 2026-10-22 19:0:6 Total Energy -40.242413845
T00 ERR ... 2026-10-22 19:0:6 DIIs error 1.8995077573e-05
T00 ERR ... 2026-10-22 19:0:6 Delta Etot -2.10767566955e-07
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:6 Iteration 8 of 100
T00 ERR ... 2026-10-22 19:0:6 Total Energy -40.2424138451
T00 ERR ... 2026-10-22 19:0:6 DIIs error 9.72638512407e-06
T00 ERR ... 2026-10-22 19:0:6 Delta Etot -1.60653712555e-10
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:6 Iteration 9 of 100
T00 ERR ... 2026-10-22 19:0:6 Total Energy -40.2424138455
T00 ERR ... 2026-10-22 19:0:6 DIIs error 2.6946838258e-06
T00 ERR ... 2026-10-22 19:0:6 Delta Etot -3.21392690239e-10
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:6 Iteration 10 of 100
T00 ERR ... 2026-10-22 19:0:6 Total Energy -40.2424138455
T00 ERR ... 2026-10-22 19:0:6 DIIs error 7.70378567331e-07
T00 ERR ... 2026-10-22 19:0:6 Delta Etot -2.58140175902e-11
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:6 Iteration 11 of 100
T00 ERR ... 2026-10-22 19:0:6 Total Energy -40.2424138455
T00 ERR ... 2026-10-22 19:0:6 DIIs error 1.22962526945e-08
T00 ERR ... 2026-10-22 19:0:6 Delta Etot -2.05346850635e-12
T00 ERR ... 2026-10-22 19:0:6 Total Energy has converged to -2.05346851e-12[Ha] after 11 iterations. DIIS error is converged up to 1.22962527e-08
T00 ERR ... 2026-10-22 19:0:6 Final Single Point Energy -40.2424138455 Ha
T00 ERR ... 2026-10-22 19:0:6 Final Local Exc contribution -5.18435612611 Ha
T00 ERR ... 2026-10-22 19:0:6 Final Non Local Ex contribution -1.63928270032 Ha
T00 ERR ...   Orbital energies:
T00 ERR ...   index occupation energy(Hartree)
T00 ERR ...      0      2   -10.1489317525
T00 ERR ...      1      2   -0.7132904410
T00 ERR ...      2      2   -0.4030713272
T00 ERR ...      3      2   -0.4023963806
T00 ERR ...      4      2   -0.4011120793
T00 ERR ...      5      0   +0.1603096276
T00 ERR ...      6      0   +0.2042082499
T00 ERR ...      7      0   +0.2067242790
T00 ERR ...      8      0   +0.2073711845
T00 ERR ...      9      0   +0.7230331627
T00 ERR ...     10      0   +0.7243405881
T00 ERR ...     11      0   +0.7264635791
T00 ERR ...     12      0   +1.0550127628
T00 ERR ...     13      0   +1.0860845420
T00 ERR ...     14      0   +1.0887857976
T00 ERR ...     15      0   +1.0898327459
T00 ERR ...     16      0   +1.7110608067
T00 ERR ... 2026-10-22 19:0:6 Electric Dipole is[e*bohr]:
                 dx=0.00699744426857
                 dy=0.00987002180346
                 dz=-0.00920995433146
T00 ERR ...  DFT timing summary (wall clock)
T00 ERR ...    part                                     calls    time [s]   per call      %
T00 ERR ...    setup: overlap, S^-1/2                       1        0.00      0.000    0.1
T00 ERR ...    setup: RI metric V^-1/2                      1        0.00      0.001    0.2
T00 ERR ...    setup: RI 3c integrals                       1        0.00      0.001    0.2
T00 ERR ...    setup: one-electron H0                       1        0.00      0.000    0.0
T00 ERR ...    setup: external multipoles                   1        0.02      0.020    3.3
T00 ERR ...    setup: XC grid                               1        0.03      0.027    4.5
T00 ERR ...    guess: atomic densities                      1        0.09      0.094   15.6
T00 ERR ...    Vxc                                         12        0.42      0.035   69.6
T00 ERR ...    J (RI)                                      12        0.00      0.000    0.0
T00 ERR ...    K (RI, from density matrix)                  4        0.00      0.000    0.1
T00 ERR ...    DIIS/ADIIS + diagonalisation                11        0.00      0.000    0.3
T00 ERR ...    K (RI, from occupied MOs)                    8        0.00      0.000    0.1
T00 ERR ...    not itemised                                          0.04               6.0
T00 ERR ...    total                                                 0.61
T00 ERR ... 2026-10-22 19:0:6 Peak resident memory of this process so far: 0.122 GB
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-10-22 19:0:6 DFT calculation took 0.608 seconds.
T00 ERR ... 2026-10-22 19:0:6 RPA level range [0:16]
T00 ERR ... 2026-10-22 19:0:6 GW  level range [0:16]
T00 ERR ... 2026-10-22 19:0:6 BSE level range occ[0:4]  virt[5:16]
T00 ERR ...  BSE type: full
T00 ERR ... 2026-10-22 19:0:6 BSE Hamiltonian has size 120x120
T00 ERR ...  BSE without Hqp offdiagonal elements
T00 ERR ...  Running GW as: G0W0
T00 ERR ...  qp_sc_limit [Hartree]: 1e-06
T00 ERR ...  Tasks:
T00 ERR ...  GW
T00 ERR ...  singlets
T00 ERR ...  triplets
T00 ERR ...  Sigma integration: ppm
T00 ERR ...  eta: 0.001
T00 ERR ...  QP solver: grid
T00 ERR ...  QP full window half-width: 0.75
T00 ERR ...  QP dense spacing: 0.002
T00 ERR ...  QP adaptive shell width: 0.025
T00 ERR ...  QP adaptive shell count: 0
T00 ERR ...  QP root finder: brent
T00 ERR ... 2026-10-22 19:0:6 Using 2 threads
T00 ERR ... 2026-10-22 19:0:6 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-10-22 19:0:6 Molecule Coordinates [A]
T00 ERR ...     0    C   30.3000 1.2704 5.5205
T00 ERR ...     1    H   31.2392 1.4802 6.0301
T00 ERR ...     2    H   30.4910 0.6554 4.6433
T00 ERR ...     3    H   29.8500 2.2100 5.2100
T00 ERR ...     4    H   29.6200 0.7500 6.2000
T00 ERR ... 2026-10-22 19:0:6 DFT data was created by xtp
T00 ERR ... 2026-10-22 19:0:6 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-10-22 19:0:6 Filled DFT Basis of size 17
T00 ERR ... 2026-10-22 19:0:6 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-10-22 19:0:6 Filled Auxbasis of size 104
T00 ERR ... 2026-10-22 19:0:6 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-10-22 19:0:6 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-10-22 19:0:6 After Mmn: memory in use 0.1309 GB, peak 0.1309 GB
T00 ERR ... 2026-10-22 19:0:6 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-10-22 19:0:6 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-10-22 19:0:6 Calculated exchange-correlation expectation values
T00 ERR ... 2026-10-22 19:0:6 Calculated Hartree exchange contribution
T00 ERR ... 2026-10-22 19:0:6 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... 2026-10-22 19:0:6 Building the screening; memory in use 0.1312 GB, peak 0.1312 GB
T00 ERR ... 2026-10-22 19:0:6 PPM modes with weight > 0: 53 of 104 (> 1e-3: 42, > 1e-2: 29)
T00 ERR ... 2026-10-22 19:0:6 Screening built; memory in use 0.1314 GB, peak 0.1314 GB
T00 ERR ... 2026-10-22 19:0:6 3 QP level(s) with two roots of comparable weight (second Z at least half the largest):
T00 ERR ...    Level =   12 chosen +1.294777 (Z = 0.338), other +1.112030 (Z = 0.180)
T00 ERR ...    Level =   14 chosen +1.184426 (Z = 0.236), other +1.260432 (Z = 0.221)
T00 ERR ...    Level =   15 chosen +1.185287 (Z = 0.246), other +1.260962 (Z = 0.225)
T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ...    DeltaHLGap = +0.215367 Hartree
T00 ERR ...   Level =    0 DFT = -10.1489 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5516
T00 ERR ...   Level =    1 DFT = -0.7133 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8252
T00 ERR ...   Level =    2 DFT = -0.4031 VXC = -0.3961 S-X = -0.5289 S-C = +0.0325 GWA = -0.5033
T00 ERR ...   Level =    3 DFT = -0.4024 VXC = -0.3967 S-X = -0.5298 S-C = +0.0328 GWA = -0.5026
T00 ERR ...   HOMO  =    4 DFT = -0.4011 VXC = -0.3967 S-X = -0.5297 S-C = +0.0327 GWA = -0.5013
T00 ERR ...   LUMO  =    5 DFT = +0.1603 VXC = -0.2414 S-X = -0.1016 S-C = -0.0247 GWA = +0.2755
T00 ERR ...   Level =    6 DFT = +0.2042 VXC = -0.2616 S-X = -0.1100 S-C = -0.0238 GWA = +0.3320
T00 ERR ...   Level =    7 DFT = +0.2067 VXC = -0.2615 S-X = -0.1099 S-C = -0.0238 GWA = +0.3345
T00 ERR ...   Level =    8 DFT = +0.2074 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3351
T00 ERR ...   Level =    9 DFT = +0.7230 VXC = -0.3180 S-X = -0.1080 S-C = -0.0635 GWA = +0.8695
T00 ERR ...   Level =   10 DFT = +0.7243 VXC = -0.3181 S-X = -0.1079 S-C = -0.0637 GWA = +0.8708
T00 ERR ...   Level =   11 DFT = +0.7265 VXC = -0.3182 S-X = -0.1076 S-C = -0.0643 GWA = +0.8727
T00 ERR ...   Level =   12 DFT = +1.0550 VXC = -0.4047 S-X = -0.1334 S-C = -0.0315 GWA = +1.2948
T00 ERR ...   Level =   13 DFT = +1.0861 VXC = -0.3954 S-X = -0.1270 S-C = -0.1727 GWA = +1.1818
T00 ERR ...   Level =   14 DFT = +1.0888 VXC = -0.3952 S-X = -0.1270 S-C = -0.1725 GWA = +1.1844
T00 ERR ...   Level =   15 DFT = +1.0898 VXC = -0.3955 S-X = -0.1272 S-C = -0.1729 GWA = +1.1853
T00 ERR ...   Level =   16 DFT = +1.7111 VXC = -0.3559 S-X = -0.1045 S-C = -0.0295 GWA = +1.9329
T00 ERR ...  GW timing summary (wall clock)
T00 ERR ...    part                                     calls    time [s]   per call      %
T00 ERR ...    exchange Sigma_x                             1        0.00      0.000    2.2
T00 ERR ...    dress Mmn for the environment                1        0.00      0.000    0.0
T00 ERR ...    screening: epsilon (RPA)                     2        0.00      0.000    3.6
T00 ERR ...    screening: PPM eigensolver, inverse          1        0.00      0.001   32.6
T00 ERR ...    screening: rotate Mmn (PPM frame)            1        0.00      0.000    6.8
T00 ERR ...    screening: other                             1        0.00      0.000    0.1
T00 ERR ...    QP equations (Sigma_c diagonal)              2        0.00      0.001   36.1
T00 ERR ...    not itemised                                          0.00              18.5
T00 ERR ...    total                                                 0.00
T00 ERR ... 2026-10-22 19:0:6 Sigma_c off-diagonal (136 pairs) took 0.000143 s
T00 ERR ... 2026-10-22 19:0:6 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-10-22 19:0:6 Full quasiparticle Hamiltonian
T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ...   Level =    0 PQP = -10.551638 DQP = -10.551823
T00 ERR ...   Level =    1 PQP = -0.825201 DQP = -0.825579
T00 ERR ...   Level =    2 PQP = -0.503333 DQP = -0.503551
T00 ERR ...   Level =    3 PQP = -0.502605 DQP = -0.502815
T00 ERR ...   HOMO  =    4 PQP = -0.501297 DQP = -0.501526
T00 ERR ...   LUMO  =    5 PQP = +0.275492 DQP = +0.267593
T00 ERR ...   Level =    6 PQP = +0.331983 DQP = +0.330537
T00 ERR ...   Level =    7 PQP = +0.334470 DQP = +0.332641
T00 ERR ...   Level =    8 PQP = +0.335069 DQP = +0.333439
T00 ERR ...   Level =    9 PQP = +0.869488 DQP = +0.867410
T00 ERR ...   Level =   10 PQP = +0.870810 DQP = +0.868845
T00 ERR ...   Level =   11 PQP = +0.872737 DQP = +0.870821
T00 ERR ...   Level =   12 PQP = +1.294777 DQP = +1.185129
T00 ERR ...   Level =   13 PQP = +1.181776 DQP = +1.188054
T00 ERR ...   Level =   14 PQP = +1.184426 DQP = +1.189875
T00 ERR ...   Level =   15 PQP = +1.185287 DQP = +1.289401
T00 ERR ...   Level =   16 PQP = +1.932945 DQP = +1.946735
T00 ERR ... 2026-10-22 19:0:6 Diagonalized QP Hamiltonian
T00 ERR ... 2026-10-22 19:0:6 GW calculation took 0.0662 seconds.
T00 ERR ... 2026-10-22 19:0:6 BSE screening at 0 Ha: screening: epsilon (RPA) 0.00 s, eigensolver 0.00 s, rotation 0.00 s
T00 ERR ... 2026-10-22 19:0:6 BSE direct terms (lower triangle, 2.88e-05 GB each): Hd kept; Hd2 kept; no --memory given, 4 GB for optional buffers
T00 ERR ... 2026-10-22 19:0:6 Setup Full triplet hamiltonian
T00 ERR ... 2026-10-22 19:0:6 Full BSE (Hermitian form, 60 pairs, 10 roots, tolerance 0.0001)
T00 ERR ... 2026-10-22 19:0:6 iter   1  subspace    24  max residual 1.50e-01  converged    0/10  guard roots 5.39e-02
T00 ERR ... 2026-10-22 19:0:6 iter   2  subspace    48  max residual 1.05e-02  converged    0/10  guard roots 4.66e-04
T00 ERR ... 2026-10-22 19:0:6 iter   3  subspace    60  max residual 3.94e-14  converged   10/10  guard roots 1.90e-14
T00 ERR ... 2026-10-22 19:0:6 Full BSE done: 3 iterations, 60 vectors through A and B, 0.0017 s
T00 ERR ... 2026-10-22 19:0:6 Solved BSE for triplets
T00 ERR ...   ====== triplet energies (eV) ======
T00 ERR ...    T =    1 Omega = +11.665627857254 eV  lamdba = +106.30 nm <FT> = +23.0860 <K_d> = -11.4204
T00 ERR ...
T00 ERR ...    T =    2 Omega = +11.774950708556 eV  lamdba = +105.31 nm <FT> = +23.0195 <K_d> = -11.2445
T00 ERR ...
T00 ERR ...    T =    3 Omega = +11.809056539013 eV  lamdba = +105.00 nm <FT> = +22.3316 <K_d> = -10.5225
T00 ERR ...
T00 ERR ...    T =    4 Omega = +11.826304046073 eV  lamdba = +104.85 nm <FT> = +22.2631 <K_d> = -10.4368
T00 ERR ...
T00 ERR ...    T =    5 Omega = +13.748841529050 eV  lamdba = +90.19 nm <FT> = +22.2967 <K_d> = -8.5479
T00 ERR ...
T00 ERR ...    T =    6 Omega = +13.797778927595 eV  lamdba = +89.87 nm <FT> = +22.3234 <K_d> = -8.5257
T00 ERR ...
T00 ERR ...    T =    7 Omega = +13.888812645752 eV  lamdba = +89.28 nm <FT> = +22.3631 <K_d> = -8.4743
T00 ERR ...
T00 ERR ...    T =    8 Omega = +14.201861424709 eV  lamdba = +87.31 nm <FT> = +22.8286 <K_d> = -8.6267
T00 ERR ...            HOMO-0   -> LUMO+1    : 53.2%
T00 ERR ...
T00 ERR ...    T =    9 Omega = +14.219655718319 eV  lamdba = +87.20 nm <FT> = +22.8548 <K_d> = -8.6351
T00 ERR ...
T00 ERR ...    T =   10 Omega = +14.350515808508 eV  lamdba = +86.41 nm <FT> = +22.8512 <K_d> = -8.5007
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:6 BSE direct terms (lower triangle, 2.88e-05 GB each): Hd kept (reused); Hd2 kept (reused); no --memory given, 4 GB for optional buffers
T00 ERR ... 2026-10-22 19:0:6 Setup Full singlet hamiltonian
T00 ERR ... 2026-10-22 19:0:6 Full BSE (Hermitian form, 60 pairs, 10 roots, tolerance 0.0001)
T00 ERR ... 2026-10-22 19:0:6 iter   1  subspace    24  max residual 9.34e-02  converged    0/10  guard roots 2.40e-01
T00 ERR ... 2026-10-22 19:0:6 iter   2  subspace    48  max residual 2.61e-03  converged    1/10  guard roots 6.39e-03
T00 ERR ... 2026-10-22 19:0:6 iter   3  subspace    60  max residual 3.12e-14  converged   10/10  guard roots 4.56e-14
T00 ERR ... 2026-10-22 19:0:6 Full BSE done: 3 iterations, 60 vectors through A and B, 0.00171 s
T00 ERR ... 2026-10-22 19:0:6 Solved BSE for singlets
T00 ERR ...   ====== singlet energies (eV) ======
T00 ERR ...    S =    1 Omega = +13.885566408749 eV  lamdba = +89.30 nm <FT> = +21.2566 <K_x> = +1.0501 <K_d> = -8.4211
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5170 dy = -0.4954 dz = +0.3959 |d|^2 = +0.6694 f = +0.2277
T00 ERR ...            HOMO-0   -> LUMO+0    : 99.6%
T00 ERR ...
T00 ERR ...    S =    2 Omega = +13.922938137231 eV  lamdba = +89.06 nm <FT> = +21.2950 <K_x> = +1.0609 <K_d> = -8.4329
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2394 dy = -0.6283 dz = -0.4921 |d|^2 = +0.6942 f = +0.2368
T00 ERR ...            HOMO-1   -> LUMO+0    : 99.4%
T00 ERR ...
T00 ERR ...    S =    3 Omega = +13.951076966954 eV  lamdba = +88.88 nm <FT> = +21.3244 <K_x> = +1.1321 <K_d> = -8.5054
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6421 dy = +0.2429 dz = -0.5842 |d|^2 = +0.8127 f = +0.2778
T00 ERR ...            HOMO-2   -> LUMO+0    : 99.5%
T00 ERR ...
T00 ERR ...    S =    4 Omega = +14.588386217213 eV  lamdba = +85.00 nm <FT> = +22.7978 <K_x> = +0.2774 <K_d> = -8.4867
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1094 dy = +0.0315 dz = -0.0353 |d|^2 = +0.0142 f = +0.0051
T00 ERR ...            HOMO-0   -> LUMO+1    : 58.7%
T00 ERR ...
T00 ERR ...    S =    5 Omega = +14.611886249639 eV  lamdba = +84.86 nm <FT> = +22.8232 <K_x> = +0.2741 <K_d> = -8.4854
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0014 dy = -0.0784 dz = -0.0871 |d|^2 = +0.0137 f = +0.0049
T00 ERR ...
T00 ERR ...    S =    6 Omega = +14.625394764946 eV  lamdba = +84.78 nm <FT> = +22.8467 <K_x> = +0.2585 <K_d> = -8.4797
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0126 dy = -0.0115 dz = -0.0046 |d|^2 = +0.0003 f = +0.0001
T00 ERR ...
T00 ERR ...    S =    7 Omega = +14.968915765257 eV  lamdba = +82.84 nm <FT> = +22.8328 <K_x> = +0.7085 <K_d> = -8.5725
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0255 dy = -0.0025 dz = +0.0434 |d|^2 = +0.0025 f = +0.0009
T00 ERR ...
T00 ERR ...    S =    8 Omega = +14.985601796331 eV  lamdba = +82.75 nm <FT> = +22.8504 <K_x> = +0.7057 <K_d> = -8.5705
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0094 dy = +0.0298 dz = +0.0090 |d|^2 = +0.0011 f = +0.0004
T00 ERR ...
T00 ERR ...    S =    9 Omega = +16.009268778066 eV  lamdba = +77.46 nm <FT> = +23.1898 <K_x> = +2.2410 <K_d> = -9.4215
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9436 dy = -0.9034 dz = +0.5294 |d|^2 = +1.9867 f = +0.7792
T00 ERR ...            HOMO-2   -> LUMO+1    : 60.0%
T00 ERR ...
T00 ERR ...    S =   10 Omega = +16.024604488751 eV  lamdba = +77.38 nm <FT> = +23.2167 <K_x> = +2.3086 <K_d> = -9.5007
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0481 dy = -0.9548 dz = +0.2602 |d|^2 = +2.0780 f = +0.8158
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:6 BSE calculation took 0.00568 seconds.
T00 ERR ... 2026-10-22 19:0:6 End of GWBSE: memory in use 0.1321 GB, peak 0.1321 GB
T00 ERR ... 2026-10-22 19:0:6 GWBSE calculation finished
T00 ERR ... Filter overlap not used in first iteration as it needs a reference state
T00 ERR ... No State found by tracker using last state: s1
T00 ERR ... 2026-10-22 19:0:6 Evaluating polarregion 1
T00 ERR ... 2026-10-22 19:0:6 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-10-22 19:0:6 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-10-22 19:0:6 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-10-22 19:0:6 CG: #iterations: 6, estimated error: 2.16e-05
T00 ERR ...   Total static energy [hrt]= 0.0009102654542
T00 ERR ...   Total polar energy [hrt]= 0.0001194010607
T00 ERR ...  Total energy [hrt]= 0.001029666515
T00 ERR ... 2026-10-22 19:0:6 Evaluating staticregion 2
T00 ERR ... 2026-10-22 19:0:6 Writing checkpoint to checkpoint_iter_1.hdf5
T00 ERR ...  Region:qmregion 0 is not converged deltaE=-39.73212869 RMS Dmat=0.2495002376 MaxDmat=1.98040586 (orthonormal basis; AO basis: RMS 0.578781 Max 6.40662)
T00 ERR ... 2026-10-22 19:0:6 Region:polarregion 1 is not converged deltaE=0.001029666515
T00 ERR ... 2026-10-22 19:0:6 --Total Energy all regions -39.73109902
T00 ERR ... 2026-10-22 19:0:6 --Inter Region SCF Iteration 2 of 50
T00 ERR ... 2026-10-22 19:0:6 Evaluating qmregion 0
T00 ERR ... 2026-10-22 19:0:6 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-10-22 19:0:6 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-10-22 19:0:6 Using 2 threads
T00 ERR ... 2026-10-22 19:0:6 Using native Eigen implementation, no BLAS overload
T00 ERR ...  Molecule Coordinates [A]
T00 ERR ...   C   +30.3000 +1.2704 +5.5205
T00 ERR ...   H   +31.2392 +1.4802 +6.0301
T00 ERR ...   H   +30.4910 +0.6554 +4.6433
T00 ERR ...   H   +29.8500 +2.2100 +5.2100
T00 ERR ...   H   +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-10-22 19:0:6 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-10-22 19:0:6 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-10-22 19:0:6 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-10-22 19:0:6 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-10-22 19:0:6 Removed 0 basisfunction from inverse overlap matrix (threshold 1e-08)
T00 ERR ... 2026-10-22 19:0:6 Convergence Options:
T00 ERR ...              Delta E [Ha]: 1e-07
T00 ERR ...              DIIS max error: 1e-07
T00 ERR ...              DIIS histlength: 20
T00 ERR ...              ADIIS start: 0.8
T00 ERR ...              DIIS start: 0.002
T00 ERR ...              Deleting oldest element from DIIS hist
T00 ERR ...              Levelshift[Ha]: 0
T00 ERR ...              Levelshift end: 0.2
T00 ERR ...              Mixing Parameter alpha: 0.7
T00 ERR ...              Mixing end: 0.8
T00 ERR ...              Second-order (TRAH) steps: auto
T00 ERR ...              Energy reset [Ha]: 1
T00 ERR ... 2026-10-22 19:0:6 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-10-22 19:0:6 DFT dimensions: 17 basis functions, 2 threads
T00 ERR ... 2026-10-22 19:0:6 RI: 104 aux functions (0 removed from the metric); stored 3c tensor 0.000119 GB (100% of the pairs at ri_pair_threshold 1e-10); J/K scratch up to about 1.72e-05 GB
T00 ERR ... 2026-10-22 19:0:6 Resident memory after setup: 0.123 GB
T00 ERR ... 2026-10-22 19:0:6 Starting from the orbitals of the previous QM/MM iteration
T00 ERR ... 2026-10-22 19:0:6 Constructed independent particle hamiltonian
T00 ERR ... 2026-10-22 19:0:6 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-10-22 19:0:6 1350 External sites
T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0058 -0.0022 -0.0061
T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0056 -0.0018 +0.0008
T00 ERR ...   H   +65.3194 +7.4736 +9.6186   +0.0822   +0.0027 -0.0011 -0.0015
T00 ERR ...   H   +63.1170 +9.8077 +10.6203   +0.0817   +0.0015 -0.0001 +0.0012
T00 ERR ...   H   +64.7422 +7.9557 +12.9068   +0.0819   +0.0035 +0.0028 -0.0017
T00 ERR ...   C   +63.9128 -0.3996 +22.8673   -0.3282   -0.0024 +0.0020 +0.0047
T00 ERR ...   H   +63.0449 -1.1731 +21.1692   +0.0824   +0.0003 -0.0001 +0.0013
T00 ERR ...   H   +62.7676 +1.1530 +23.5795   +0.0822   -0.0013 +0.0050 +0.0020
T00 ERR ...   H   +64.0430 -1.8922 +24.2830   +0.0817   +0.0011 -0.0001 -0.0010
T00 ERR ...   H   +65.8004 +0.2810 +22.4122   +0.0819   -0.0034 -0.0007 +0.0014
T00 ERR ...   C   +61.7182 -0.4374 -3.3115   -0.3282   +0.0001 -0.0015 +0.0011
T00 ERR ...   H   +60.6600 -1.0798 -4.9554   +0.0824   +0.0012 +0.0015 +0.0013
T00 ERR ...   H   +63.3309 +0.6815 -3.9252   +0.0822   -0.0012 -0.0017 -0.0005
T00 ERR ...   H   +62.3800 -2.0623 -2.2148   +0.0817   +0.0011 -0.0017 +0.0013
T00 ERR ...   H   +60.5092 +0.7345 -2.1392   +0.0819   -0.0025 -0.0034 -0.0018
T00 ERR ...   C   +62.0402 +12.7739 +4.5175   -0.3282   +0.0026 -0.0001 +0.0023
T00 ERR ...   H   +60.1049 +13.3052 +4.0622   +0.0824   +0.0003 -0.0015 -0.0007
T00 ERR ...   H   +62.0812 +11.8167 +6.3372   +0.0822   +0.0005 -0.0026 -0.0011
T00 ERR ...   H   +63.2115 +14.4753 +4.6109   +0.0817   +0.0027 +0.0020 +0.0014
T00 ERR ...   H   +62.7769 +11.5084 +3.0803   +0.0819   -0.0003 -0.0010 +0.0009
T00 ERR ...   C   +60.6789 +14.3239 +12.6808   -0.3282   -0.0018 +0.0020 +0.0011
T00 ERR ...   H   +61.0756 +13.9461 +10.6972   +0.0824   -0.0037 +0.0035 -0.0005
T00 ERR ...   H   +61.0224 +16.3108 +13.0851   +0.0822   -0.0001 +0.0002 +0.0032
T00 ERR ...   H   +58.7327 +13.8328 +13.0580   +0.0817   +0.0008 -0.0006 +0.0001
T00 ERR ...   H   +61.9074 +13.1525 +13.8517   +0.0819   -0.0006 -0.0010 +0.0034
T00 ERR ...   C   +68.7870 +4.1961 +17.9521   -0.3282   +0.0042 +0.0005 +0.0056
T00 ERR ...   H   +68.2015 +2.4962 +18.9532   +0.0824   +0.0000 -0.0003 -0.0016
T00 ERR ...   H   +67.2445 +4.8625 +16.7665   +0.0822   +0.0008 -0.0030 +0.0023
T00 ERR ...   H   +70.4303 +3.7606 +16.7997   +0.0817   -0.0009 +0.0011 +0.0003
T00 ERR ...   H   +69.2964 +5.6503 +19.3130   +0.0819   +0.0010 +0.0008 +0.0052
T00 ERR ...   C   +54.0832 +4.4983 +27.1938   -0.3282   -0.0004 -0.0022 -0.0010
T00 ERR ...   H   +53.5372 +6.4564 +27.5139   +0.0824   -0.0011 -0.0013 +0.0003
T00 ERR ...   H   +52.9768 +3.2670 +28.4141   +0.0822   -0.0007 -0.0013 +0.0003
T00 ERR ...   H   +53.7249 +4.0062 +25.2278   +0.0817   +0.0022 -0.0006 +0.0005
T00 ERR ...   H   +56.0682 +4.2330 +27.6278   +0.0819   -0.0030 +0.0015 -0.0015
T00 ERR ...   C   +63.8174 +6.3112 -1.0788   -0.3282   -0.0006 -0.0003 +0.0002
T00 ERR ...   H   +65.2393 +6.4796 +0.3993   +0.0824   -0.0003 -0.0010 +0.0017
T00 ERR ...   H   +62.4364 +4.8836 -0.5459   +0.0822   +0.0021 +0.0010 -0.0005
T00 ERR ...   H   +64.7422 +5.7637 -2.8384   +0.0817   -0.0005 +0.0028 +0.0004
T00 ERR ...   H   +62.8903 +8.1258 -1.3455   +0.0819   -0.0005 -0.0016 -0.0035
T00 ERR ...   C   +64.1752 +19.2751 +7.8615   -0.3282   +0.0049 -0.0004 +0.0007
T00 ERR ...   H   +62.9276 +19.0860 +6.2359   +0.0824   -0.0011 +0.0003 +0.0022
T00 ERR ...   H   +63.4396 +18.1623 +9.4267   +0.0822   +0.0012 -0.0004 -0.0002
T00 ERR ...   H   +66.0461 +18.6138 +7.3699   +0.0817   +0.0012 -0.0011 -0.0000
T00 ERR ...   H   +64.2509 +21.2405 +8.4282   +0.0819   +0.0017 +0.0006 -0.0004
T00 ERR ...   C   +61.3975 +17.7254 +18.4625   -0.3282   +0.0022 -0.0005 +0.0022
T00 ERR ...   H   +60.9990 +19.0346 +16.9256   +0.0824   -0.0003 +0.0011 +0.0001
T00 ERR ...   H   +61.0958 +18.6680 +20.2653   +0.0822   +0.0002 -0.0000 +0.0001
T00 ERR ...   H   +60.1502 +16.1005 +18.3303   +0.0817   +0.0029 +0.0004 -0.0008
T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0013 -0.0006 +0.0013
T00 ERR ...               ... (1300 sites not displayed)

T00 ERR ... 2026-10-22 19:0:6 Filled DFT external multipole potential matrix
T00 ERR ... 2026-10-22 19:0:6 Nuclei-external site interaction energy 0.0101454237
T00 ERR ... 2026-10-22 19:0:6 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-10-22 19:0:6 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-10-22 19:0:6 Reading guess from orbitals object/file
T00 ERR ... 2026-10-22 19:0:6 STARTING SCF cycle
T00 ERR ...  --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:6 Iteration 1 of 100
T00 ERR ... 2026-10-22 19:0:6 Total Energy -40.2423459924
T00 ERR ... 2026-10-22 19:0:6 DIIs error 0.00125521348685
T00 ERR ... 2026-10-22 19:0:6 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:6 Iteration 2 of 100
T00 ERR ... 2026-10-22 19:0:6 Total Energy -40.2423628801
T00 ERR ... 2026-10-22 19:0:6 DIIs error 0.000477579372669
T00 ERR ... 2026-10-22 19:0:6 Delta Etot -1.68877596991e-05
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:6 Iteration 3 of 100
T00 ERR ... 2026-10-22 19:0:6 Total Energy -40.2423636531
T00 ERR ... 2026-10-22 19:0:6 DIIs error 8.30113756987e-05
T00 ERR ... 2026-10-22 19:0:6 Delta Etot -7.7291841194e-07
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:6 Iteration 4 of 100
T00 ERR ... 2026-10-22 19:0:6 Total Energy -40.2423636654
T00 ERR ... 2026-10-22 19:0:6 DIIs error 6.99987309175e-05
T00 ERR ... 2026-10-22 19:0:6 Delta Etot -1.2308838393e-08
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:6 Iteration 5 of 100
T00 ERR ... 2026-10-22 19:0:7 Total Energy -40.2423636775
T00 ERR ... 2026-10-22 19:0:7 DIIs error 1.01508044694e-06
T00 ERR ... 2026-10-22 19:0:7 Delta Etot -1.21299095213e-08
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:7 Iteration 6 of 100
T00 ERR ... 2026-10-22 19:0:7 Total Energy -40.2423636775
T00 ERR ... 2026-10-22 19:0:7 DIIs error 3.59683565314e-08
T00 ERR ... 2026-10-22 19:0:7 Delta Etot -2.64321897703e-12
T00 ERR ... 2026-10-22 19:0:7 Total Energy has converged to -2.64321898e-12[Ha] after 6 iterations. DIIS error is converged up to 3.59683565e-08
T00 ERR ... 2026-10-22 19:0:7 Final Single Point Energy -40.2423636775 Ha
T00 ERR ... 2026-10-22 19:0:7 Final Local Exc contribution -5.18430255496 Ha
T00 ERR ... 2026-10-22 19:0:7 Final Non Local Ex contribution -1.63926813749 Ha
T00 ERR ...   Orbital energies:
T00 ERR ...   index occupation energy(Hartree)
T00 ERR ...      0      2   -10.1480530417
T00 ERR ...      1      2   -0.7123317777
T00 ERR ...      2      2   -0.4027758116
T00 ERR ...      3      2   -0.4015734588
T00 ERR ...      4      2   -0.3994523899
T00 ERR ...      5      0   +0.1608149694
T00 ERR ...      6      0   +0.2036688916
T00 ERR ...      7      0   +0.2075638346
T00 ERR ...      8      0   +0.2096882024
T00 ERR ...      9      0   +0.7240276890
T00 ERR ...     10      0   +0.7252856362
T00 ERR ...     11      0   +0.7276690973
T00 ERR ...     12      0   +1.0556848915
T00 ERR ...     13      0   +1.0858931230
T00 ERR ...     14      0   +1.0898636866
T00 ERR ...     15      0   +1.0916779635
T00 ERR ...     16      0   +1.7119905704
T00 ERR ... 2026-10-22 19:0:7 Electric Dipole is[e*bohr]:
                 dx=0.0112717064052
                 dy=0.0290094581758
                 dz=-0.012315334788
T00 ERR ...  DFT timing summary (wall clock)
T00 ERR ...    part                                     calls    time [s]   per call      %
T00 ERR ...    setup: overlap, S^-1/2                       1        0.00      0.000    0.1
T00 ERR ...    setup: RI metric V^-1/2                      1        0.00      0.001    0.4
T00 ERR ...    setup: RI 3c integrals                       1        0.00      0.001    0.3
T00 ERR ...    setup: one-electron H0                       1        0.00      0.000    0.1
T00 ERR ...    setup: external multipoles                   1        0.02      0.022    7.3
T00 ERR ...    setup: XC grid                               1        0.03      0.026    8.6
T00 ERR ...    Vxc                                          6        0.21      0.035   70.9
T00 ERR ...    J (RI)                                       6        0.00      0.000    0.0
T00 ERR ...    K (RI, from density matrix)                  1        0.00      0.000    0.0
T00 ERR ...    DIIS/ADIIS + diagonalisation                 6        0.00      0.000    0.3
T00 ERR ...    K (RI, from occupied MOs)                    5        0.00      0.000    0.1
T00 ERR ...    not itemised                                          0.04              11.8
T00 ERR ...    total                                                 0.30
T00 ERR ... 2026-10-22 19:0:7 Peak resident memory of this process so far: 0.123 GB
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-10-22 19:0:7 DFT calculation took 0.302 seconds.
T00 ERR ... 2026-10-22 19:0:7 RPA level range [0:16]
T00 ERR ... 2026-10-22 19:0:7 GW  level range [0:16]
T00 ERR ... 2026-10-22 19:0:7 BSE level range occ[0:4]  virt[5:16]
T00 ERR ...  BSE type: full
T00 ERR ... 2026-10-22 19:0:7 BSE Hamiltonian has size 120x120
T00 ERR ...  BSE without Hqp offdiagonal elements
T00 ERR ...  Running GW as: G0W0
T00 ERR ...  qp_sc_limit [Hartree]: 1e-06
T00 ERR ...  Tasks:
T00 ERR ...  GW
T00 ERR ...  singlets
T00 ERR ...  triplets
T00 ERR ...  Sigma integration: ppm
T00 ERR ...  eta: 0.001
T00 ERR ...  QP solver: grid
T00 ERR ...  QP full window half-width: 0.75
T00 ERR ...  QP dense spacing: 0.002
T00 ERR ...  QP adaptive shell width: 0.025
T00 ERR ...  QP adaptive shell count: 0
T00 ERR ...  QP root finder: brent
T00 ERR ... 2026-10-22 19:0:7 Using 2 threads
T00 ERR ... 2026-10-22 19:0:7 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-10-22 19:0:7 Molecule Coordinates [A]
T00 ERR ...     0    C   30.3000 1.2704 5.5205
T00 ERR ...     1    H   31.2392 1.4802 6.0301
T00 ERR ...     2    H   30.4910 0.6554 4.6433
T00 ERR ...     3    H   29.8500 2.2100 5.2100
T00 ERR ...     4    H   29.6200 0.7500 6.2000
T00 ERR ... 2026-10-22 19:0:7 DFT data was created by xtp
T00 ERR ... 2026-10-22 19:0:7 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-10-22 19:0:7 Filled DFT Basis of size 17
T00 ERR ... 2026-10-22 19:0:7 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-10-22 19:0:7 Filled Auxbasis of size 104
T00 ERR ... 2026-10-22 19:0:7 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-10-22 19:0:7 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-10-22 19:0:7 After Mmn: memory in use 0.1321 GB, peak 0.1321 GB
T00 ERR ... 2026-10-22 19:0:7 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-10-22 19:0:7 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-10-22 19:0:7 Calculated exchange-correlation expectation values
T00 ERR ... 2026-10-22 19:0:7 Calculated Hartree exchange contribution
T00 ERR ... 2026-10-22 19:0:7 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... 2026-10-22 19:0:7 Building the screening; memory in use 0.1324 GB, peak 0.1324 GB
T00 ERR ... 2026-10-22 19:0:7 PPM modes with weight > 0: 53 of 104 (> 1e-3: 42, > 1e-2: 29)
T00 ERR ... 2026-10-22 19:0:7 Screening built; memory in use 0.1324 GB, peak 0.1324 GB
T00 ERR ... 2026-10-22 19:0:7 4 QP level(s) with two roots of comparable weight (second Z at least half the largest):
T00 ERR ...    Level =   12 chosen +1.294858 (Z = 0.341), other +1.114301 (Z = 0.172)
T00 ERR ...    Level =   13 chosen +1.181140 (Z = 0.249), other +1.258837 (Z = 0.222)
T00 ERR ...    Level =   14 chosen +1.185324 (Z = 0.246), other +1.261235 (Z = 0.220)
T00 ERR ...    Level =   15 chosen +1.263783 (Z = 0.228), other +1.201605 (Z = 0.132)
T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ...    DeltaHLGap = +0.215441 Hartree
T00 ERR ...   Level =    0 DFT = -10.1481 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5507
T00 ERR ...   Level =    1 DFT = -0.7123 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8242
T00 ERR ...   Level =    2 DFT = -0.4028 VXC = -0.3960 S-X = -0.5287 S-C = +0.0325 GWA = -0.5031
T00 ERR ...   Level =    3 DFT = -0.4016 VXC = -0.3967 S-X = -0.5297 S-C = +0.0328 GWA = -0.5018
T00 ERR ...   HOMO  =    4 DFT = -0.3995 VXC = -0.3969 S-X = -0.5299 S-C = +0.0329 GWA = -0.4996
T00 ERR ...   LUMO  =    5 DFT = +0.1608 VXC = -0.2416 S-X = -0.1017 S-C = -0.0246 GWA = +0.2761
T00 ERR ...   Level =    6 DFT = +0.2037 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3315
T00 ERR ...   Level =    7 DFT = +0.2076 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3352
T00 ERR ...   Level =    8 DFT = +0.2097 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3373
T00 ERR ...   Level =    9 DFT = +0.7240 VXC = -0.3182 S-X = -0.1082 S-C = -0.0635 GWA = +0.8705
T00 ERR ...   Level =   10 DFT = +0.7253 VXC = -0.3181 S-X = -0.1079 S-C = -0.0638 GWA = +0.8717
T00 ERR ...   Level =   11 DFT = +0.7277 VXC = -0.3178 S-X = -0.1074 S-C = -0.0643 GWA = +0.8738
T00 ERR ...   Level =   12 DFT = +1.0557 VXC = -0.4047 S-X = -0.1334 S-C = -0.0321 GWA = +1.2949
T00 ERR ...   Level =   13 DFT = +1.0859 VXC = -0.3960 S-X = -0.1273 S-C = -0.1735 GWA = +1.1811
T00 ERR ...   Level =   14 DFT = +1.0899 VXC = -0.3954 S-X = -0.1271 S-C = -0.1729 GWA = +1.1853
T00 ERR ...   Level =   15 DFT = +1.0917 VXC = -0.3949 S-X = -0.1269 S-C = -0.0959 GWA = +1.2638
T00 ERR ...   Level =   16 DFT = +1.7120 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9337
T00 ERR ...  GW timing summary (wall clock)
T00 ERR ...    part                                     calls    time [s]   per call      %
T00 ERR ...    exchange Sigma_x                             1        0.00      0.000    1.9
T00 ERR ...    dress Mmn for the environment                1        0.00      0.000    0.0
T00 ERR ...    screening: epsilon (RPA)                     2        0.00      0.000    3.4
T00 ERR ...    screening: PPM eigensolver, inverse          1        0.00      0.001   31.5
T00 ERR ...    screening: rotate Mmn (PPM frame)            1        0.00      0.000    7.4
T00 ERR ...    screening: other                             1        0.00      0.000    0.1
T00 ERR ...    QP equations (Sigma_c diagonal)              2        0.00      0.001   38.7
T00 ERR ...    not itemised                                          0.00              17.0
T00 ERR ...    total                                                 0.00
T00 ERR ... 2026-10-22 19:0:7 Sigma_c off-diagonal (136 pairs) took 0.000144 s
T00 ERR ... 2026-10-22 19:0:7 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-10-22 19:0:7 Full quasiparticle Hamiltonian
T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ...   Level =    0 PQP = -10.550701 DQP = -10.550886
T00 ERR ...   Level =    1 PQP = -0.824221 DQP = -0.824629
T00 ERR ...   Level =    2 PQP = -0.503054 DQP = -0.503306
T00 ERR ...   Level =    3 PQP = -0.501779 DQP = -0.501994
T00 ERR ...   HOMO  =    4 PQP = -0.499603 DQP = -0.499820
T00 ERR ...   LUMO  =    5 PQP = +0.276105 DQP = +0.268040
T00 ERR ...   Level =    6 PQP = +0.331451 DQP = +0.329760
T00 ERR ...   Level =    7 PQP = +0.335236 DQP = +0.333711
T00 ERR ...   Level =    8 PQP = +0.337337 DQP = +0.336646
T00 ERR ...   Level =    9 PQP = +0.870527 DQP = +0.869694
T00 ERR ...   Level =   10 PQP = +0.871701 DQP = +0.869979
T00 ERR ...   Level =   11 PQP = +0.873820 DQP = +0.871714
T00 ERR ...   Level =   12 PQP = +1.294858 DQP = +1.184860
T00 ERR ...   Level =   13 PQP = +1.181140 DQP = +1.189257
T00 ERR ...   Level =   14 PQP = +1.185324 DQP = +1.256857
T00 ERR ...   Level =   15 PQP = +1.263783 DQP = +1.298166
T00 ERR ...   Level =   16 PQP = +1.933716 DQP = +1.947592
T00 ERR ... 2026-10-22 19:0:7 Diagonalized QP Hamiltonian
T00 ERR ... 2026-10-22 19:0:7 GW calculation took 0.0655 seconds.
T00 ERR ... 2026-10-22 19:0:7 BSE screening at 0 Ha: screening: epsilon (RPA) 0.00 s, eigensolver 0.00 s, rotation 0.00 s
T00 ERR ... 2026-10-22 19:0:7 BSE direct terms (lower triangle, 2.88e-05 GB each): Hd kept; Hd2 kept; no --memory given, 4 GB for optional buffers
T00 ERR ... 2026-10-22 19:0:7 Setup Full triplet hamiltonian
T00 ERR ... 2026-10-22 19:0:7 Full BSE (Hermitian form, 60 pairs, 10 roots, tolerance 0.0001)
T00 ERR ... 2026-10-22 19:0:7 iter   1  subspace    24  max residual 1.47e-01  converged    0/10  guard roots 5.56e-02
T00 ERR ... 2026-10-22 19:0:7 iter   2  subspace    48  max residual 1.09e-02  converged    0/10  guard roots 1.05e-03
T00 ERR ... 2026-10-22 19:0:7 iter   3  subspace    60  max residual 3.64e-14  converged   10/10  guard roots 2.23e-14
T00 ERR ... 2026-10-22 19:0:7 Full BSE done: 3 iterations, 60 vectors through A and B, 0.00178 s
T00 ERR ... 2026-10-22 19:0:7 Solved BSE for triplets
T00 ERR ...   ====== triplet energies (eV) ======
T00 ERR ...    T =    1 Omega = +11.621250335216 eV  lamdba = +106.70 nm <FT> = +22.8384 <K_d> = -11.2171
T00 ERR ...
T00 ERR ...    T =    2 Omega = +11.771843508597 eV  lamdba = +105.34 nm <FT> = +22.9685 <K_d> = -11.1966
T00 ERR ...
T00 ERR ...    T =    3 Omega = +11.808574499608 eV  lamdba = +105.01 nm <FT> = +22.3274 <K_d> = -10.5188
T00 ERR ...
T00 ERR ...    T =    4 Omega = +11.876614040436 eV  lamdba = +104.41 nm <FT> = +22.5069 <K_d> = -10.6303
T00 ERR ...
T00 ERR ...    T =    5 Omega = +13.690177148446 eV  lamdba = +90.58 nm <FT> = +22.2609 <K_d> = -8.5707
T00 ERR ...
T00 ERR ...    T =    6 Omega = +13.777473189779 eV  lamdba = +90.00 nm <FT> = +22.3087 <K_d> = -8.5312
T00 ERR ...
T00 ERR ...    T =    7 Omega = +13.920863402418 eV  lamdba = +89.07 nm <FT> = +22.3800 <K_d> = -8.4592
T00 ERR ...
T00 ERR ...    T =    8 Omega = +14.150957346424 eV  lamdba = +87.63 nm <FT> = +22.7561 <K_d> = -8.6052
T00 ERR ...            HOMO-0   -> LUMO+1    : 71.1%
T00 ERR ...
T00 ERR ...    T =    9 Omega = +14.220895820611 eV  lamdba = +87.20 nm <FT> = +22.8396 <K_d> = -8.6187
T00 ERR ...
T00 ERR ...    T =   10 Omega = +14.359033636468 eV  lamdba = +86.36 nm <FT> = +22.8527 <K_d> = -8.4937
T00 ERR ...            HOMO-2   -> LUMO+2    : 61.1%
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:7 BSE direct terms (lower triangle, 2.88e-05 GB each): Hd kept (reused); Hd2 kept (reused); no --memory given, 4 GB for optional buffers
T00 ERR ... 2026-10-22 19:0:7 Setup Full singlet hamiltonian
T00 ERR ... 2026-10-22 19:0:7 Full BSE (Hermitian form, 60 pairs, 10 roots, tolerance 0.0001)
T00 ERR ... 2026-10-22 19:0:7 iter   1  subspace    24  max residual 9.38e-02  converged    0/10  guard roots 2.40e-01
T00 ERR ... 2026-10-22 19:0:7 iter   2  subspace    48  max residual 3.44e-03  converged    0/10  guard roots 7.14e-03
T00 ERR ... 2026-10-22 19:0:7 iter   3  subspace    60  max residual 4.58e-14  converged   10/10  guard roots 2.29e-14
T00 ERR ... 2026-10-22 19:0:7 Full BSE done: 3 iterations, 60 vectors through A and B, 0.00178 s
T00 ERR ... 2026-10-22 19:0:7 Solved BSE for singlets
T00 ERR ...   ====== singlet energies (eV) ======
T00 ERR ...    S =    1 Omega = +13.853993855245 eV  lamdba = +89.50 nm <FT> = +21.2266 <K_x> = +1.0032 <K_d> = -8.3757
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5206 dy = +0.4535 dz = -0.3467 |d|^2 = +0.5968 f = +0.2026
T00 ERR ...            HOMO-0   -> LUMO+0    : 99.0%
T00 ERR ...
T00 ERR ...    S =    2 Omega = +13.911419914779 eV  lamdba = +89.14 nm <FT> = +21.2960 <K_x> = +1.0489 <K_d> = -8.4335
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2432 dy = -0.6245 dz = -0.4797 |d|^2 = +0.6793 f = +0.2315
T00 ERR ...            HOMO-1   -> LUMO+0    : 97.6%
T00 ERR ...
T00 ERR ...    S =    3 Omega = +13.958378369011 eV  lamdba = +88.84 nm <FT> = +21.3442 <K_x> = +1.1630 <K_d> = -8.5488
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6231 dy = -0.2706 dz = +0.6355 |d|^2 = +0.8653 f = +0.2959
T00 ERR ...            HOMO-2   -> LUMO+0    : 97.9%
T00 ERR ...
T00 ERR ...    S =    4 Omega = +14.566254164305 eV  lamdba = +85.13 nm <FT> = +22.7448 <K_x> = +0.3169 <K_d> = -8.4955
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1520 dy = -0.0479 dz = +0.0294 |d|^2 = +0.0263 f = +0.0094
T00 ERR ...            HOMO-0   -> LUMO+1    : 71.7%
T00 ERR ...
T00 ERR ...    S =    5 Omega = +14.603721300166 eV  lamdba = +84.91 nm <FT> = +22.7974 <K_x> = +0.3003 <K_d> = -8.4939
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0425 dy = +0.1028 dz = +0.1675 |d|^2 = +0.0404 f = +0.0145
T00 ERR ...            HOMO-1   -> LUMO+1    : 56.2%
T00 ERR ...
T00 ERR ...    S =    6 Omega = +14.631087037498 eV  lamdba = +84.75 nm <FT> = +22.8381 <K_x> = +0.2740 <K_d> = -8.4811
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0957 dy = +0.0025 dz = -0.0762 |d|^2 = +0.0150 f = +0.0054
T00 ERR ...            HOMO-0   -> LUMO+2    : 55.9%
T00 ERR ...
T00 ERR ...    S =    7 Omega = +14.984042072215 eV  lamdba = +82.75 nm <FT> = +22.8472 <K_x> = +0.7030 <K_d> = -8.5662
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0436 dy = +0.0576 dz = +0.0730 |d|^2 = +0.0105 f = +0.0039
T00 ERR ...
T00 ERR ...    S =    8 Omega = +15.004058405304 eV  lamdba = +82.64 nm <FT> = +22.8792 <K_x> = +0.6804 <K_d> = -8.5555
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0306 dy = -0.0502 dz = +0.0248 |d|^2 = +0.0041 f = +0.0015
T00 ERR ...            HOMO-2   -> LUMO+3    : 60.4%
T00 ERR ...
T00 ERR ...    S =    9 Omega = +16.001447621190 eV  lamdba = +77.49 nm <FT> = +23.1752 <K_x> = +2.2103 <K_d> = -9.3841
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9502 dy = -0.8636 dz = +0.5414 |d|^2 = +1.9419 f = +0.7613
T00 ERR ...            HOMO-2   -> LUMO+1    : 58.2%
T00 ERR ...
T00 ERR ...    S =   10 Omega = +16.030657041094 eV  lamdba = +77.35 nm <FT> = +23.2227 <K_x> = +2.2918 <K_d> = -9.4839
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5353 dy = +1.1102 dz = +0.7362 |d|^2 = +2.0611 f = +0.8095
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:7 BSE calculation took 0.00575 seconds.
T00 ERR ... 2026-10-22 19:0:7 End of GWBSE: memory in use 0.1324 GB, peak 0.1324 GB
T00 ERR ... 2026-10-22 19:0:7 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-10-22 19:0:7 Evaluating polarregion 1
T00 ERR ... 2026-10-22 19:0:7 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-10-22 19:0:7 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-10-22 19:0:7 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-10-22 19:0:7 CG: #iterations: 6, estimated error: 2.19e-05
T00 ERR ...   Total static energy [hrt]= 0.0009102654542
T00 ERR ...   Total polar energy [hrt]= 0.0005336722839
T00 ERR ...  Total energy [hrt]= 0.001443937738
T00 ERR ... 2026-10-22 19:0:7 Evaluating staticregion 2
T00 ERR ... 2026-10-22 19:0:7 Writing checkpoint to checkpoint_iter_2.hdf5
T00 ERR ...  Region:qmregion 0 is not converged deltaE=-0.001110101973 RMS Dmat=0.00714964484 MaxDmat=0.03120440232 (orthonormal basis; AO basis: RMS 0.0376744 Max 0.181105)
T00 ERR ... 2026-10-22 19:0:7 Region:polarregion 1 is not converged deltaE=0.0004142712231
T00 ERR ... 2026-10-22 19:0:7 --Total Energy all regions -39.73179485
T00 ERR ... 2026-10-22 19:0:7 --Inter Region SCF Iteration 3 of 50
T00 ERR ... 2026-10-22 19:0:7 Evaluating qmregion 0
T00 ERR ... 2026-10-22 19:0:7 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-10-22 19:0:7 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-10-22 19:0:7 Using 2 threads
T00 ERR ... 2026-10-22 19:0:7 Using native Eigen implementation, no BLAS overload
T00 ERR ...  Molecule Coordinates [A]
T00 ERR ...   C   +30.3000 +1.2704 +5.5205
T00 ERR ...   H   +31.2392 +1.4802 +6.0301
T00 ERR ...   H   +30.4910 +0.6554 +4.6433
T00 ERR ...   H   +29.8500 +2.2100 +5.2100
T00 ERR ...   H   +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-10-22 19:0:7 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-10-22 19:0:7 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-10-22 19:0:7 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-10-22 19:0:7 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-10-22 19:0:7 Removed 0 basisfunction from inverse overlap matrix (threshold 1e-08)
T00 ERR ... 2026-10-22 19:0:7 Convergence Options:
T00 ERR ...              Delta E [Ha]: 1e-07
T00 ERR ...              DIIS max error: 1e-07
T00 ERR ...              DIIS histlength: 20
T00 ERR ...              ADIIS start: 0.8
T00 ERR ...              DIIS start: 0.002
T00 ERR ...              Deleting oldest element from DIIS hist
T00 ERR ...              Levelshift[Ha]: 0
T00 ERR ...              Levelshift end: 0.2
T00 ERR ...              Mixing Parameter alpha: 0.7
T00 ERR ...              Mixing end: 0.8
T00 ERR ...              Second-order (TRAH) steps: auto
T00 ERR ...              Energy reset [Ha]: 1
T00 ERR ... 2026-10-22 19:0:7 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-10-22 19:0:7 DFT dimensions: 17 basis functions, 2 threads
T00 ERR ... 2026-10-22 19:0:7 RI: 104 aux functions (0 removed from the metric); stored 3c tensor 0.000119 GB (100% of the pairs at ri_pair_threshold 1e-10); J/K scratch up to about 1.72e-05 GB
T00 ERR ... 2026-10-22 19:0:7 Resident memory after setup: 0.123 GB
T00 ERR ... 2026-10-22 19:0:7 Starting from the orbitals of the previous QM/MM iteration
T00 ERR ... 2026-10-22 19:0:7 Constructed independent particle hamiltonian
T00 ERR ... 2026-10-22 19:0:7 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-10-22 19:0:7 1350 External sites
T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0077 -0.0006 -0.0060
T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0078 +0.0005 +0.0004
T00 ERR ...   H   +65.3194 +7.4736 +9.6186   +0.0822   +0.0033 -0.0010 -0.0020
T00 ERR ...   H   +63.1170 +9.8077 +10.6203   +0.0817   +0.0016 +0.0006 +0.0011
T00 ERR ...   H   +64.7422 +7.9557 +12.9068   +0.0819   +0.0040 +0.0030 -0.0011
T00 ERR ...   C   +63.9128 -0.3996 +22.8673   -0.3282   -0.0027 +0.0017 +0.0049
T00 ERR ...   H   +63.0449 -1.1731 +21.1692   +0.0824   +0.0001 -0.0004 +0.0013
T00 ERR ...   H   +62.7676 +1.1530 +23.5795   +0.0822   -0.0014 +0.0049 +0.0021
T00 ERR ...   H   +64.0430 -1.8922 +24.2830   +0.0817   +0.0010 -0.0003 -0.0010
T00 ERR ...   H   +65.8004 +0.2810 +22.4122   +0.0819   -0.0035 -0.0008 +0.0015
T00 ERR ...   C   +61.7182 -0.4374 -3.3115   -0.3282   -0.0001 -0.0017 +0.0011
T00 ERR ...   H   +60.6600 -1.0798 -4.9554   +0.0824   +0.0012 +0.0014 +0.0013
T00 ERR ...   H   +63.3309 +0.6815 -3.9252   +0.0822   -0.0013 -0.0018 -0.0005
T00 ERR ...   H   +62.3800 -2.0623 -2.2148   +0.0817   +0.0010 -0.0018 +0.0013
T00 ERR ...   H   +60.5092 +0.7345 -2.1392   +0.0819   -0.0026 -0.0035 -0.0018
T00 ERR ...   C   +62.0402 +12.7739 +4.5175   -0.3282   +0.0028 +0.0002 +0.0019
T00 ERR ...   H   +60.1049 +13.3052 +4.0622   +0.0824   +0.0003 -0.0014 -0.0009
T00 ERR ...   H   +62.0812 +11.8167 +6.3372   +0.0822   +0.0006 -0.0023 -0.0014
T00 ERR ...   H   +63.2115 +14.4753 +4.6109   +0.0817   +0.0028 +0.0022 +0.0014
T00 ERR ...   H   +62.7769 +11.5084 +3.0803   +0.0819   -0.0002 -0.0010 +0.0007
T00 ERR ...   C   +60.6789 +14.3239 +12.6808   -0.3282   -0.0017 +0.0025 +0.0014
T00 ERR ...   H   +61.0756 +13.9461 +10.6972   +0.0824   -0.0037 +0.0038 -0.0004
T00 ERR ...   H   +61.0224 +16.3108 +13.0851   +0.0822   -0.0001 +0.0005 +0.0033
T00 ERR ...   H   +58.7327 +13.8328 +13.0580   +0.0817   +0.0008 -0.0003 +0.0003
T00 ERR ...   H   +61.9074 +13.1525 +13.8517   +0.0819   -0.0006 -0.0008 +0.0035
T00 ERR ...   C   +68.7870 +4.1961 +17.9521   -0.3282   +0.0046 +0.0003 +0.0059
T00 ERR ...   H   +68.2015 +2.4962 +18.9532   +0.0824   +0.0001 -0.0004 -0.0014
T00 ERR ...   H   +67.2445 +4.8625 +16.7665   +0.0822   +0.0012 -0.0031 +0.0026
T00 ERR ...   H   +70.4303 +3.7606 +16.7997   +0.0817   -0.0008 +0.0010 +0.0003
T00 ERR ...   H   +69.2964 +5.6503 +19.3130   +0.0819   +0.0010 +0.0008 +0.0054
T00 ERR ...   C   +54.0832 +4.4983 +27.1938   -0.3282   -0.0005 -0.0024 -0.0011
T00 ERR ...   H   +53.5372 +6.4564 +27.5139   +0.0824   -0.0012 -0.0015 +0.0002
T00 ERR ...   H   +52.9768 +3.2670 +28.4141   +0.0822   -0.0007 -0.0014 +0.0003
T00 ERR ...   H   +53.7249 +4.0062 +25.2278   +0.0817   +0.0022 -0.0008 +0.0003
T00 ERR ...   H   +56.0682 +4.2330 +27.6278   +0.0819   -0.0031 +0.0014 -0.0015
T00 ERR ...   C   +63.8174 +6.3112 -1.0788   -0.3282   -0.0006 -0.0004 -0.0001
T00 ERR ...   H   +65.2393 +6.4796 +0.3993   +0.0824   -0.0003 -0.0010 +0.0015
T00 ERR ...   H   +62.4364 +4.8836 -0.5459   +0.0822   +0.0021 +0.0009 -0.0006
T00 ERR ...   H   +64.7422 +5.7637 -2.8384   +0.0817   -0.0005 +0.0027 +0.0003
T00 ERR ...   H   +62.8903 +8.1258 -1.3455   +0.0819   -0.0005 -0.0016 -0.0036
T00 ERR ...   C   +64.1752 +19.2751 +7.8615   -0.3282   +0.0049 -0.0002 +0.0007
T00 ERR ...   H   +62.9276 +19.0860 +6.2359   +0.0824   -0.0010 +0.0004 +0.0021
T00 ERR ...   H   +63.4396 +18.1623 +9.4267   +0.0822   +0.0013 -0.0003 -0.0003
T00 ERR ...   H   +66.0461 +18.6138 +7.3699   +0.0817   +0.0013 -0.0010 -0.0001
T00 ERR ...   H   +64.2509 +21.2405 +8.4282   +0.0819   +0.0017 +0.0008 -0.0004
T00 ERR ...   C   +61.3975 +17.7254 +18.4625   -0.3282   +0.0022 -0.0003 +0.0024
T00 ERR ...   H   +60.9990 +19.0346 +16.9256   +0.0824   -0.0004 +0.0011 +0.0002
T00 ERR ...   H   +61.0958 +18.6680 +20.2653   +0.0822   +0.0001 +0.0000 +0.0002
T00 ERR ...   H   +60.1502 +16.1005 +18.3303   +0.0817   +0.0029 +0.0005 -0.0007
T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0013 -0.0006 +0.0013
T00 ERR ...               ... (1300 sites not displayed)

T00 ERR ... 2026-10-22 19:0:7 Filled DFT external multipole potential matrix
T00 ERR ... 2026-10-22 19:0:7 Nuclei-external site interaction energy 0.00945948373
T00 ERR ... 2026-10-22 19:0:7 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-10-22 19:0:7 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-10-22 19:0:7 Reading guess from orbitals object/file
T00 ERR ... 2026-10-22 19:0:7 STARTING SCF cycle
T00 ERR ...  --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:7 Iteration 1 of 100
T00 ERR ... 2026-10-22 19:0:7 Total Energy -40.2423789892
T00 ERR ... 2026-10-22 19:0:7 DIIs error 0.000370555316397
T00 ERR ... 2026-10-22 19:0:7 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:7 Iteration 2 of 100
T00 ERR ... 2026-10-22 19:0:7 Total Energy -40.2423805699
T00 ERR ... 2026-10-22 19:0:7 DIIs error 0.000158664424249
T00 ERR ... 2026-10-22 19:0:7 Delta Etot -1.58072558776e-06
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:7 Iteration 3 of 100
T00 ERR ... 2026-10-22 19:0:7 Total Energy -40.2423806421
T00 ERR ... 2026-10-22 19:0:7 DIIs error 1.02185727648e-05
T00 ERR ... 2026-10-22 19:0:7 Delta Etot -7.21424413541e-08
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:7 Iteration 4 of 100
T00 ERR ... 2026-10-22 19:0:7 Total Energy -40.2423806427
T00 ERR ... 2026-10-22 19:0:7 DIIs error 3.16933766407e-06
T00 ERR ... 2026-10-22 19:0:7 Delta Etot -6.499334404e-10
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:7 Iteration 5 of 100
T00 ERR ... 2026-10-22 19:0:7 Total Energy -40.2423806427
T00 ERR ... 2026-10-22 19:0:7 DIIs error 1.64259908696e-06
T00 ERR ... 2026-10-22 19:0:7 Delta Etot -1.76072489921e-11
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:7 Iteration 6 of 100
T00 ERR ... 2026-10-22 19:0:7 Total Energy -40.2423806427
T00 ERR ... 2026-10-22 19:0:7 DIIs error 1.11994582218e-08
T00 ERR ... 2026-10-22 19:0:7 Delta Etot -6.62936372464e-12
T00 ERR ... 2026-10-22 19:0:7 Total Energy has converged to -6.62936372e-12[Ha] after 6 iterations. DIIS error is converged up to 1.11994582e-08
T00 ERR ... 2026-10-22 19:0:7 Final Single Point Energy -40.2423806427 Ha
T00 ERR ... 2026-10-22 19:0:7 Final Local Exc contribution -5.18429843736 Ha
T00 ERR ... 2026-10-22 19:0:7 Final Non Local Ex contribution -1.6392668719 Ha
T00 ERR ...   Orbital energies:
T00 ERR ...   index occupation energy(Hartree)
T00 ERR ...      0      2   -10.1479920445
T00 ERR ...      1      2   -0.7122692933
T00 ERR ...      2      2   -0.4029289288
T00 ERR ...      3      2   -0.4014676200
T00 ERR ...      4      2   -0.3992201638
T00 ERR ...      5      0   +0.1607639299
T00 ERR ...      6      0   +0.2032655320
T00 ERR ...      7      0   +0.2078342561
T00 ERR ...      8      0   +0.2101330290
T00 ERR ...      9      0   +0.7240725046
T00 ERR ...     10      0   +0.7253176558
T00 ERR ...     11      0   +0.7277849666
T00 ERR ...     12      0   +1.0556487316
T00 ERR ...     13      0   +1.0855937953
T00 ERR ...     14      0   +1.0901151574
T00 ERR ...     15      0   +1.0920227819
T00 ERR ...     16      0   +1.7120596973
T00 ERR ... 2026-10-22 19:0:7 Electric Dipole is[e*bohr]:
                 dx=0.0150714499969
                 dy=0.0336995389427
                 dz=-0.0134178666463
T00 ERR ...  DFT timing summary (wall clock)
T00 ERR ...    part                                     calls    time [s]   per call      %
T00 ERR ...    setup: overlap, S^-1/2                       1        0.00      0.000    0.1
T00 ERR ...    setup: RI metric V^-1/2                      1        0.00      0.001    0.4
T00 ERR ...    setup: RI 3c integrals                       1        0.00      0.001    0.3
T00 ERR ...    setup: one-electron H0                       1        0.00      0.000    0.1
T00 ERR ...    setup: external multipoles                   1        0.02      0.022    7.2
T00 ERR ...    setup: XC grid                               1        0.03      0.028    9.3
T00 ERR ...    Vxc                                          6        0.21      0.035   70.0
T00 ERR ...    J (RI)                                       6        0.00      0.000    0.1
T00 ERR ...    K (RI, from density matrix)                  1        0.00      0.000    0.0
T00 ERR ...    DIIS/ADIIS + diagonalisation                 6        0.00      0.000    0.3
T00 ERR ...    K (RI, from occupied MOs)                    5        0.00      0.000    0.1
T00 ERR ...    not itemised                                          0.04              12.1
T00 ERR ...    total                                                 0.30
T00 ERR ... 2026-10-22 19:0:7 Peak resident memory of this process so far: 0.123 GB
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-10-22 19:0:7 DFT calculation took 0.305 seconds.
T00 ERR ... 2026-10-22 19:0:7 RPA level range [0:16]
T00 ERR ... 2026-10-22 19:0:7 GW  level range [0:16]
T00 ERR ... 2026-10-22 19:0:7 BSE level range occ[0:4]  virt[5:16]
T00 ERR ...  BSE type: full
T00 ERR ... 2026-10-22 19:0:7 BSE Hamiltonian has size 120x120
T00 ERR ...  BSE without Hqp offdiagonal elements
T00 ERR ...  Running GW as: G0W0
T00 ERR ...  qp_sc_limit [Hartree]: 1e-06
T00 ERR ...  Tasks:
T00 ERR ...  GW
T00 ERR ...  singlets
T00 ERR ...  triplets
T00 ERR ...  Sigma integration: ppm
T00 ERR ...  eta: 0.001
T00 ERR ...  QP solver: grid
T00 ERR ...  QP full window half-width: 0.75
T00 ERR ...  QP dense spacing: 0.002
T00 ERR ...  QP adaptive shell width: 0.025
T00 ERR ...  QP adaptive shell count: 0
T00 ERR ...  QP root finder: brent
T00 ERR ... 2026-10-22 19:0:7 Using 2 threads
T00 ERR ... 2026-10-22 19:0:7 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-10-22 19:0:7 Molecule Coordinates [A]
T00 ERR ...     0    C   30.3000 1.2704 5.5205
T00 ERR ...     1    H   31.2392 1.4802 6.0301
T00 ERR ...     2    H   30.4910 0.6554 4.6433
T00 ERR ...     3    H   29.8500 2.2100 5.2100
T00 ERR ...     4    H   29.6200 0.7500 6.2000
T00 ERR ... 2026-10-22 19:0:7 DFT data was created by xtp
T00 ERR ... 2026-10-22 19:0:7 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-10-22 19:0:7 Filled DFT Basis of size 17
T00 ERR ... 2026-10-22 19:0:7 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-10-22 19:0:7 Filled Auxbasis of size 104
T00 ERR ... 2026-10-22 19:0:7 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-10-22 19:0:7 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-10-22 19:0:7 After Mmn: memory in use 0.1324 GB, peak 0.1324 GB
T00 ERR ... 2026-10-22 19:0:7 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-10-22 19:0:8 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-10-22 19:0:8 Calculated exchange-correlation expectation values
T00 ERR ... 2026-10-22 19:0:8 Calculated Hartree exchange contribution
T00 ERR ... 2026-10-22 19:0:8 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... 2026-10-22 19:0:8 Building the screening; memory in use 0.1325 GB, peak 0.1325 GB
T00 ERR ... 2026-10-22 19:0:8 PPM modes with weight > 0: 53 of 104 (> 1e-3: 42, > 1e-2: 29)
T00 ERR ... 2026-10-22 19:0:8 Screening built; memory in use 0.1325 GB, peak 0.1325 GB
T00 ERR ... 2026-10-22 19:0:8 3 QP level(s) with two roots of comparable weight (second Z at least half the largest):
T00 ERR ...    Level =   13 chosen +1.180683 (Z = 0.241), other +1.258739 (Z = 0.218)
T00 ERR ...    Level =   14 chosen +1.261656 (Z = 0.219), other +1.201570 (Z = 0.119)
T00 ERR ...    Level =   15 chosen +1.264435 (Z = 0.226), other +1.201851 (Z = 0.130)
T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ...    DeltaHLGap = +0.215482 Hartree
T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
T00 ERR ...   Level =    1 DFT = -0.7123 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8242
T00 ERR ...   Level =    2 DFT = -0.4029 VXC = -0.3959 S-X = -0.5286 S-C = +0.0324 GWA = -0.5032
T00 ERR ...   Level =    3 DFT = -0.4015 VXC = -0.3967 S-X = -0.5297 S-C = +0.0328 GWA = -0.5017
T00 ERR ...   HOMO  =    4 DFT = -0.3992 VXC = -0.3969 S-X = -0.5300 S-C = +0.0329 GWA = -0.4994
T00 ERR ...   LUMO  =    5 DFT = +0.1608 VXC = -0.2417 S-X = -0.1017 S-C = -0.0246 GWA = +0.2761
T00 ERR ...   Level =    6 DFT = +0.2033 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3310
T00 ERR ...   Level =    7 DFT = +0.2078 VXC = -0.2612 S-X = -0.1097 S-C = -0.0239 GWA = +0.3355
T00 ERR ...   Level =    8 DFT = +0.2101 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3378
T00 ERR ...   Level =    9 DFT = +0.7241 VXC = -0.3183 S-X = -0.1082 S-C = -0.0635 GWA = +0.8706
T00 ERR ...   Level =   10 DFT = +0.7253 VXC = -0.3181 S-X = -0.1079 S-C = -0.0638 GWA = +0.8717
T00 ERR ...   Level =   11 DFT = +0.7278 VXC = -0.3177 S-X = -0.1073 S-C = -0.0643 GWA = +0.8739
T00 ERR ...   Level =   12 DFT = +1.0556 VXC = -0.4047 S-X = -0.1334 S-C = -0.0322 GWA = +1.2947
T00 ERR ...   Level =   13 DFT = +1.0856 VXC = -0.3962 S-X = -0.1274 S-C = -0.1737 GWA = +1.1807
T00 ERR ...   Level =   14 DFT = +1.0901 VXC = -0.3954 S-X = -0.1271 S-C = -0.0968 GWA = +1.2617
T00 ERR ...   Level =   15 DFT = +1.0920 VXC = -0.3947 S-X = -0.1268 S-C = -0.0955 GWA = +1.2644
T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
T00 ERR ...  GW timing summary (wall clock)
T00 ERR ...    part                                     calls    time [s]   per call      %
T00 ERR ...    exchange Sigma_x                             1        0.00      0.000    2.2
T00 ERR ...    dress Mmn for the environment                1        0.00      0.000    0.0
T00 ERR ...    screening: epsilon (RPA)                     2        0.00      0.000    3.5
T00 ERR ...    screening: PPM eigensolver, inverse          1        0.00      0.001   30.0
T00 ERR ...    screening: rotate Mmn (PPM frame)            1        0.00      0.000    7.3
T00 ERR ...    screening: other                             1        0.00      0.000    0.1
T00 ERR ...    QP equations (Sigma_c diagonal)              2        0.00      0.001   37.6
T00 ERR ...    not itemised                                          0.00              19.4
T00 ERR ...    total                                                 0.00
T00 ERR ... 2026-10-22 19:0:8 Sigma_c off-diagonal (136 pairs) took 0.000133 s
T00 ERR ... 2026-10-22 19:0:8 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-10-22 19:0:8 Full quasiparticle Hamiltonian
T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ...   Level =    0 PQP = -10.550639 DQP = -10.550824
T00 ERR ...   Level =    1 PQP = -0.824156 DQP = -0.824582
T00 ERR ...   Level =    2 PQP = -0.503214 DQP = -0.503477
T00 ERR ...   Level =    3 PQP = -0.501671 DQP = -0.501880
T00 ERR ...   HOMO  =    4 PQP = -0.499364 DQP = -0.499578
T00 ERR ...   LUMO  =    5 PQP = +0.276102 DQP = +0.267979
T00 ERR ...   Level =    6 PQP = +0.331046 DQP = +0.329273
T00 ERR ...   Level =    7 PQP = +0.335478 DQP = +0.334919
T00 ERR ...   Level =    8 PQP = +0.337767 DQP = +0.337104
T00 ERR ...   Level =    9 PQP = +0.870583 DQP = +0.869962
T00 ERR ...   Level =   10 PQP = +0.871742 DQP = +0.871101
T00 ERR ...   Level =   11 PQP = +0.873910 DQP = +0.871710
T00 ERR ...   Level =   12 PQP = +1.294700 DQP = +1.184752
T00 ERR ...   Level =   13 PQP = +1.180683 DQP = +1.253587
T00 ERR ...   Level =   14 PQP = +1.261656 DQP = +1.264810
T00 ERR ...   Level =   15 PQP = +1.264435 DQP = +1.300322
T00 ERR ...   Level =   16 PQP = +1.933759 DQP = +1.947640
T00 ERR ... 2026-10-22 19:0:8 Diagonalized QP Hamiltonian
T00 ERR ... 2026-10-22 19:0:8 GW calculation took 0.0692 seconds.
T00 ERR ... 2026-10-22 19:0:8 BSE screening at 0 Ha: screening: epsilon (RPA) 0.00 s, eigensolver 0.00 s, rotation 0.00 s
T00 ERR ... 2026-10-22 19:0:8 BSE direct terms (lower triangle, 2.88e-05 GB each): Hd kept; Hd2 kept; no --memory given, 4 GB for optional buffers
T00 ERR ... 2026-10-22 19:0:8 Setup Full triplet hamiltonian
T00 ERR ... 2026-10-22 19:0:8 Full BSE (Hermitian form, 60 pairs, 10 roots, tolerance 0.0001)
T00 ERR ... 2026-10-22 19:0:8 iter   1  subspace    24  max residual 1.46e-01  converged    0/10  guard roots 5.58e-02
T00 ERR ... 2026-10-22 19:0:8 iter   2  subspace    48  max residual 1.06e-02  converged    0/10  guard roots 1.11e-03
T00 ERR ... 2026-10-22 19:0:8 iter   3  subspace    60  max residual 1.05e-13  converged   10/10  guard roots 2.17e-14
T00 ERR ... 2026-10-22 19:0:8 Full BSE done: 3 iterations, 60 vectors through A and B, 0.00179 s
T00 ERR ... 2026-10-22 19:0:8 Solved BSE for triplets
T00 ERR ...   ====== triplet energies (eV) ======
T00 ERR ...    T =    1 Omega = +11.606117476355 eV  lamdba = +106.84 nm <FT> = +22.7521 <K_d> = -11.1460
T00 ERR ...
T00 ERR ...    T =    2 Omega = +11.779297441418 eV  lamdba = +105.27 nm <FT> = +22.8550 <K_d> = -11.0757
T00 ERR ...
T00 ERR ...    T =    3 Omega = +11.825651172583 eV  lamdba = +104.86 nm <FT> = +22.4691 <K_d> = -10.6434
T00 ERR ...
T00 ERR ...    T =    4 Omega = +11.885806863516 eV  lamdba = +104.33 nm <FT> = +22.5280 <K_d> = -10.6422
T00 ERR ...
T00 ERR ...    T =    5 Omega = +13.673969119462 eV  lamdba = +90.68 nm <FT> = +22.2509 <K_d> = -8.5769
T00 ERR ...
T00 ERR ...    T =    6 Omega = +13.767077480949 eV  lamdba = +90.07 nm <FT> = +22.3007 <K_d> = -8.5336
T00 ERR ...
T00 ERR ...    T =    7 Omega = +13.934715173349 eV  lamdba = +88.99 nm <FT> = +22.3871 <K_d> = -8.4524
T00 ERR ...
T00 ERR ...    T =    8 Omega = +14.138797347134 eV  lamdba = +87.70 nm <FT> = +22.7361 <K_d> = -8.5973
T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%
T00 ERR ...
T00 ERR ...    T =    9 Omega = +14.229001994286 eV  lamdba = +87.15 nm <FT> = +22.8332 <K_d> = -8.6042
T00 ERR ...
T00 ERR ...    T =   10 Omega = +14.371890589380 eV  lamdba = +86.28 nm <FT> = +22.8542 <K_d> = -8.4823
T00 ERR ...            HOMO-2   -> LUMO+2    : 61.7%
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:8 BSE direct terms (lower triangle, 2.88e-05 GB each): Hd kept (reused); Hd2 kept (reused); no --memory given, 4 GB for optional buffers
T00 ERR ... 2026-10-22 19:0:8 Setup Full singlet hamiltonian
T00 ERR ... 2026-10-22 19:0:8 Full BSE (Hermitian form, 60 pairs, 10 roots, tolerance 0.0001)
T00 ERR ... 2026-10-22 19:0:8 iter   1  subspace    24  max residual 9.45e-02  converged    0/10  guard roots 2.40e-01
T00 ERR ... 2026-10-22 19:0:8 iter   2  subspace    48  max residual 4.06e-03  converged    0/10  guard roots 7.53e-03
T00 ERR ... 2026-10-22 19:0:8 iter   3  subspace    60  max residual 2.90e-14  converged   10/10  guard roots 5.17e-14
T00 ERR ... 2026-10-22 19:0:8 Full BSE done: 3 iterations, 60 vectors through A and B, 0.00219 s
T00 ERR ... 2026-10-22 19:0:8 Solved BSE for singlets
T00 ERR ...   ====== singlet energies (eV) ======
T00 ERR ...    S =    1 Omega = +13.844900337958 eV  lamdba = +89.56 nm <FT> = +21.2214 <K_x> = +0.9883 <K_d> = -8.3648
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5240 dy = -0.4321 dz = +0.3382 |d|^2 = +0.5756 f = +0.1952
T00 ERR ...            HOMO-0   -> LUMO+0    : 98.8%
T00 ERR ...
T00 ERR ...    S =    2 Omega = +13.906046870547 eV  lamdba = +89.17 nm <FT> = +21.2950 <K_x> = +1.0401 <K_d> = -8.4290
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2209 dy = -0.6236 dz = -0.4770 |d|^2 = +0.6652 f = +0.2266
T00 ERR ...            HOMO-1   -> LUMO+0    : 97.1%
T00 ERR ...
T00 ERR ...    S =    3 Omega = +13.962580224387 eV  lamdba = +88.81 nm <FT> = +21.3521 <K_x> = +1.1753 <K_d> = -8.5648
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6218 dy = +0.2943 dz = -0.6418 |d|^2 = +0.8851 f = +0.3028
T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%
T00 ERR ...
T00 ERR ...    S =    4 Omega = +14.557955383849 eV  lamdba = +85.18 nm <FT> = +22.7250 <K_x> = +0.3317 <K_d> = -8.4987
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1639 dy = -0.0604 dz = +0.0318 |d|^2 = +0.0315 f = +0.0112
T00 ERR ...            HOMO-0   -> LUMO+1    : 75.6%
T00 ERR ...
T00 ERR ...    S =    5 Omega = +14.604387187316 eV  lamdba = +84.91 nm <FT> = +22.7865 <K_x> = +0.3133 <K_d> = -8.4954
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0472 dy = -0.1162 dz = -0.1960 |d|^2 = +0.0541 f = +0.0194
T00 ERR ...            HOMO-1   -> LUMO+1    : 58.8%
T00 ERR ...
T00 ERR ...    S =    6 Omega = +14.639408316421 eV  lamdba = +84.70 nm <FT> = +22.8375 <K_x> = +0.2776 <K_d> = -8.4757
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1121 dy = -0.0124 dz = +0.0871 |d|^2 = +0.0203 f = +0.0073
T00 ERR ...            HOMO-0   -> LUMO+2    : 56.4%
T00 ERR ...
T00 ERR ...    S =    7 Omega = +14.991623254644 eV  lamdba = +82.71 nm <FT> = +22.8483 <K_x> = +0.7031 <K_d> = -8.5598
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0531 dy = -0.0777 dz = -0.0678 |d|^2 = +0.0135 f = +0.0049
T00 ERR ...
T00 ERR ...    S =    8 Omega = +15.013570584834 eV  lamdba = +82.59 nm <FT> = +22.8943 <K_x> = +0.6693 <K_d> = -8.5500
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0281 dy = +0.0463 dz = -0.0339 |d|^2 = +0.0041 f = +0.0015
T00 ERR ...            HOMO-2   -> LUMO+3    : 67.5%
T00 ERR ...
T00 ERR ...    S =    9 Omega = +16.000529462143 eV  lamdba = +77.50 nm <FT> = +23.1710 <K_x> = +2.1983 <K_d> = -9.3688
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9155 dy = +0.8690 dz = -0.5744 |d|^2 = +1.9231 f = +0.7539
T00 ERR ...            HOMO-2   -> LUMO+1    : 59.0%
T00 ERR ...
T00 ERR ...    S =   10 Omega = +16.032333515224 eV  lamdba = +77.34 nm <FT> = +23.2220 <K_x> = +2.2809 <K_d> = -9.4706
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.3993 dy = -1.0654 dz = -0.8667 |d|^2 = +2.0458 f = +0.8035
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:8 BSE calculation took 0.00619 seconds.
T00 ERR ... 2026-10-22 19:0:8 End of GWBSE: memory in use 0.1325 GB, peak 0.1325 GB
T00 ERR ... 2026-10-22 19:0:8 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-10-22 19:0:8 Evaluating polarregion 1
T00 ERR ... 2026-10-22 19:0:8 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-10-22 19:0:8 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-10-22 19:0:8 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-10-22 19:0:8 CG: #iterations: 5, estimated error: 3.92e-05
T00 ERR ...   Total static energy [hrt]= 0.0009102654542
T00 ERR ...   Total polar energy [hrt]= 0.0006947870786
T00 ERR ...  Total energy [hrt]= 0.001605052533
T00 ERR ... 2026-10-22 19:0:8 Evaluating staticregion 2
T00 ERR ... 2026-10-22 19:0:8 Writing checkpoint to checkpoint_iter_3.hdf5
T00 ERR ...  Region:qmregion 0 is not converged deltaE=-0.0003511458381 RMS Dmat=0.002929431047 MaxDmat=0.01306058954 (orthonormal basis; AO basis: RMS 0.01435 Max 0.0792564)
T00 ERR ... 2026-10-22 19:0:8 Region:polarregion 1 is not converged deltaE=0.0001611147947
T00 ERR ... 2026-10-22 19:0:8 --Total Energy all regions -39.73198488
T00 ERR ... 2026-10-22 19:0:8 --Inter Region SCF Iteration 4 of 50
T00 ERR ... 2026-10-22 19:0:8 Evaluating qmregion 0
T00 ERR ... 2026-10-22 19:0:8 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-10-22 19:0:8 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-10-22 19:0:8 Using 2 threads
T00 ERR ... 2026-10-22 19:0:8 Using native Eigen implementation, no BLAS overload
T00 ERR ...  Molecule Coordinates [A]
T00 ERR ...   C   +30.3000 +1.2704 +5.5205
T00 ERR ...   H   +31.2392 +1.4802 +6.0301
T00 ERR ...   H   +30.4910 +0.6554 +4.6433
T00 ERR ...   H   +29.8500 +2.2100 +5.2100
T00 ERR ...   H   +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-10-22 19:0:8 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-10-22 19:0:8 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-10-22 19:0:8 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-10-22 19:0:8 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-10-22 19:0:8 Removed 0 basisfunction from inverse overlap matrix (threshold 1e-08)
T00 ERR ... 2026-10-22 19:0:8 Convergence Options:
T00 ERR ...              Delta E [Ha]: 1e-07
T00 ERR ...              DIIS max error: 1e-07
T00 ERR ...              DIIS histlength: 20
T00 ERR ...              ADIIS start: 0.8
T00 ERR ...              DIIS start: 0.002
T00 ERR ...              Deleting oldest element from DIIS hist
T00 ERR ...              Levelshift[Ha]: 0
T00 ERR ...              Levelshift end: 0.2
T00 ERR ...              Mixing Parameter alpha: 0.7
T00 ERR ...              Mixing end: 0.8
T00 ERR ...              Second-order (TRAH) steps: auto
T00 ERR ...              Energy reset [Ha]: 1
T00 ERR ... 2026-10-22 19:0:8 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-10-22 19:0:8 DFT dimensions: 17 basis functions, 2 threads
T00 ERR ... 2026-10-22 19:0:8 RI: 104 aux functions (0 removed from the metric); stored 3c tensor 0.000119 GB (100% of the pairs at ri_pair_threshold 1e-10); J/K scratch up to about 1.72e-05 GB
T00 ERR ... 2026-10-22 19:0:8 Resident memory after setup: 0.123 GB
T00 ERR ... 2026-10-22 19:0:8 Starting from the orbitals of the previous QM/MM iteration
T00 ERR ... 2026-10-22 19:0:8 Constructed independent particle hamiltonian
T00 ERR ... 2026-10-22 19:0:8 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-10-22 19:0:8 1350 External sites
T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0084 +0.0003 -0.0060
T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0087 +0.0017 +0.0002
T00 ERR ...   H   +65.3194 +7.4736 +9.6186   +0.0822   +0.0036 -0.0009 -0.0022
T00 ERR ...   H   +63.1170 +9.8077 +10.6203   +0.0817   +0.0016 +0.0010 +0.0011
T00 ERR ...   H   +64.7422 +7.9557 +12.9068   +0.0819   +0.0042 +0.0031 -0.0009
T00 ERR ...   C   +63.9128 -0.3996 +22.8673   -0.3282   -0.0028 +0.0015 +0.0050
T00 ERR ...   H   +63.0449 -1.1731 +21.1692   +0.0824   -0.0000 -0.0005 +0.0014
T00 ERR ...   H   +62.7676 +1.1530 +23.5795   +0.0822   -0.0014 +0.0049 +0.0021
T00 ERR ...   H   +64.0430 -1.8922 +24.2830   +0.0817   +0.0010 -0.0003 -0.0010
T00 ERR ...   H   +65.8004 +0.2810 +22.4122   +0.0819   -0.0036 -0.0009 +0.0016
T00 ERR ...   C   +61.7182 -0.4374 -3.3115   -0.3282   -0.0001 -0.0018 +0.0011
T00 ERR ...   H   +60.6600 -1.0798 -4.9554   +0.0824   +0.0011 +0.0014 +0.0013
T00 ERR ...   H   +63.3309 +0.6815 -3.9252   +0.0822   -0.0013 -0.0018 -0.0005
T00 ERR ...   H   +62.3800 -2.0623 -2.2148   +0.0817   +0.0010 -0.0019 +0.0013
T00 ERR ...   H   +60.5092 +0.7345 -2.1392   +0.0819   -0.0026 -0.0035 -0.0018
T00 ERR ...   C   +62.0402 +12.7739 +4.5175   -0.3282   +0.0028 +0.0003 +0.0018
T00 ERR ...   H   +60.1049 +13.3052 +4.0622   +0.0824   +0.0002 -0.0014 -0.0009
T00 ERR ...   H   +62.0812 +11.8167 +6.3372   +0.0822   +0.0006 -0.0022 -0.0015
T00 ERR ...   H   +63.2115 +14.4753 +4.6109   +0.0817   +0.0028 +0.0022 +0.0014
T00 ERR ...   H   +62.7769 +11.5084 +3.0803   +0.0819   -0.0002 -0.0010 +0.0007
T00 ERR ...   C   +60.6789 +14.3239 +12.6808   -0.3282   -0.0018 +0.0027 +0.0014
T00 ERR ...   H   +61.0756 +13.9461 +10.6972   +0.0824   -0.0037 +0.0039 -0.0004
T00 ERR ...   H   +61.0224 +16.3108 +13.0851   +0.0822   -0.0001 +0.0005 +0.0033
T00 ERR ...   H   +58.7327 +13.8328 +13.0580   +0.0817   +0.0007 -0.0003 +0.0003
T00 ERR ...   H   +61.9074 +13.1525 +13.8517   +0.0819   -0.0006 -0.0007 +0.0035
T00 ERR ...   C   +68.7870 +4.1961 +17.9521   -0.3282   +0.0047 +0.0003 +0.0061
T00 ERR ...   H   +68.2015 +2.4962 +18.9532   +0.0824   +0.0001 -0.0005 -0.0013
T00 ERR ...   H   +67.2445 +4.8625 +16.7665   +0.0822   +0.0013 -0.0031 +0.0027
T00 ERR ...   H   +70.4303 +3.7606 +16.7997   +0.0817   -0.0008 +0.0010 +0.0004
T00 ERR ...   H   +69.2964 +5.6503 +19.3130   +0.0819   +0.0010 +0.0009 +0.0054
T00 ERR ...   C   +54.0832 +4.4983 +27.1938   -0.3282   -0.0006 -0.0024 -0.0012
T00 ERR ...   H   +53.5372 +6.4564 +27.5139   +0.0824   -0.0012 -0.0015 +0.0002
T00 ERR ...   H   +52.9768 +3.2670 +28.4141   +0.0822   -0.0007 -0.0014 +0.0003
T00 ERR ...   H   +53.7249 +4.0062 +25.2278   +0.0817   +0.0021 -0.0008 +0.0003
T00 ERR ...   H   +56.0682 +4.2330 +27.6278   +0.0819   -0.0032 +0.0014 -0.0015
T00 ERR ...   C   +63.8174 +6.3112 -1.0788   -0.3282   -0.0006 -0.0004 -0.0002
T00 ERR ...   H   +65.2393 +6.4796 +0.3993   +0.0824   -0.0003 -0.0010 +0.0014
T00 ERR ...   H   +62.4364 +4.8836 -0.5459   +0.0822   +0.0021 +0.0009 -0.0007
T00 ERR ...   H   +64.7422 +5.7637 -2.8384   +0.0817   -0.0005 +0.0027 +0.0003
T00 ERR ...   H   +62.8903 +8.1258 -1.3455   +0.0819   -0.0005 -0.0016 -0.0037
T00 ERR ...   C   +64.1752 +19.2751 +7.8615   -0.3282   +0.0049 -0.0001 +0.0006
T00 ERR ...   H   +62.9276 +19.0860 +6.2359   +0.0824   -0.0011 +0.0004 +0.0021
T00 ERR ...   H   +63.4396 +18.1623 +9.4267   +0.0822   +0.0013 -0.0002 -0.0003
T00 ERR ...   H   +66.0461 +18.6138 +7.3699   +0.0817   +0.0012 -0.0009 -0.0001
T00 ERR ...   H   +64.2509 +21.2405 +8.4282   +0.0819   +0.0017 +0.0008 -0.0004
T00 ERR ...   C   +61.3975 +17.7254 +18.4625   -0.3282   +0.0021 -0.0003 +0.0025
T00 ERR ...   H   +60.9990 +19.0346 +16.9256   +0.0824   -0.0004 +0.0011 +0.0002
T00 ERR ...   H   +61.0958 +18.6680 +20.2653   +0.0822   +0.0001 +0.0000 +0.0003
T00 ERR ...   H   +60.1502 +16.1005 +18.3303   +0.0817   +0.0029 +0.0005 -0.0006
T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0013 -0.0005 +0.0014
T00 ERR ...               ... (1300 sites not displayed)

T00 ERR ... 2026-10-22 19:0:8 Filled DFT external multipole potential matrix
T00 ERR ... 2026-10-22 19:0:8 Nuclei-external site interaction energy 0.00919988674
T00 ERR ... 2026-10-22 19:0:8 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-10-22 19:0:8 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-10-22 19:0:8 Reading guess from orbitals object/file
T00 ERR ... 2026-10-22 19:0:8 STARTING SCF cycle
T00 ERR ...  --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:8 Iteration 1 of 100
T00 ERR ... 2026-10-22 19:0:8 Total Energy -40.2423878258
T00 ERR ... 2026-10-22 19:0:8 DIIs error 0.000159298815515
T00 ERR ... 2026-10-22 19:0:8 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:8 Iteration 2 of 100
T00 ERR ... 2026-10-22 19:0:8 Total Energy -40.2423880903
T00 ERR ... 2026-10-22 19:0:8 DIIs error 6.66827442955e-05
T00 ERR ... 2026-10-22 19:0:8 Delta Etot -2.64538243755e-07
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:8 Iteration 3 of 100
T00 ERR ... 2026-10-22 19:0:8 Total Energy -40.2423881024
T00 ERR ... 2026-10-22 19:0:8 DIIs error 3.94275902459e-06
T00 ERR ... 2026-10-22 19:0:8 Delta Etot -1.20985390595e-08
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:8 Iteration 4 of 100
T00 ERR ... 2026-10-22 19:0:8 Total Energy -40.2423881025
T00 ERR ... 2026-10-22 19:0:8 DIIs error 7.37978299743e-07
T00 ERR ... 2026-10-22 19:0:8 Delta Etot -1.08606457161e-10
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:8 Iteration 5 of 100
T00 ERR ... 2026-10-22 19:0:8 Total Energy -40.2423881025
T00 ERR ... 2026-10-22 19:0:8 DIIs error 5.93467717403e-07
T00 ERR ... 2026-10-22 19:0:8 Delta Etot -4.47641923529e-13
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:8 Iteration 6 of 100
T00 ERR ... 2026-10-22 19:0:8 Total Energy -40.2423881025
T00 ERR ... 2026-10-22 19:0:8 DIIs error 5.45547951342e-09
T00 ERR ... 2026-10-22 19:0:8 Delta Etot -8.52651282912e-13
T00 ERR ... 2026-10-22 19:0:8 Total Energy has converged to -8.52651283e-13[Ha] after 6 iterations. DIIS error is converged up to 5.45547951e-09
T00 ERR ... 2026-10-22 19:0:8 Final Single Point Energy -40.2423881025 Ha
T00 ERR ... 2026-10-22 19:0:8 Final Local Exc contribution -5.18429725349 Ha
T00 ERR ... 2026-10-22 19:0:8 Final Non Local Ex contribution -1.63926649663 Ha
T00 ERR ...   Orbital energies:
T00 ERR ...   index occupation energy(Hartree)
T00 ERR ...      0      2   -10.1479679535
T00 ERR ...      1      2   -0.7122454374
T00 ERR ...      2      2   -0.4029862485
T00 ERR ...      3      2   -0.4014078421
T00 ERR ...      4      2   -0.3991505126
T00 ERR ...      5      0   +0.1607442740
T00 ERR ...      6      0   +0.2031186570
T00 ERR ...      7      0   +0.2079980031
T00 ERR ...      8      0   +0.2102431851
T00 ERR ...      9      0   +0.7240944895
T00 ERR ...     10      0   +0.7253249133
T00 ERR ...     11      0   +0.7278279622
T00 ERR ...     12      0   +1.0556343190
T00 ERR ...     13      0   +1.0854819715
T00 ERR ...     14      0   +1.0902686292
T00 ERR ...     15      0   +1.0920998450
T00 ERR ...     16      0   +1.7120866191
T00 ERR ... 2026-10-22 19:0:8 Electric Dipole is[e*bohr]:
                 dx=0.0172329372366
                 dy=0.0348752727815
                 dz=-0.0139327328431
T00 ERR ...  DFT timing summary (wall clock)
T00 ERR ...    part                                     calls    time [s]   per call      %
T00 ERR ...    setup: overlap, S^-1/2                       1        0.00      0.000    0.1
T00 ERR ...    setup: RI metric V^-1/2                      1        0.00      0.001    0.4
T00 ERR ...    setup: RI 3c integrals                       1        0.00      0.001    0.4
T00 ERR ...    setup: one-electron H0                       1        0.00      0.000    0.1
T00 ERR ...    setup: external multipoles                   1        0.02      0.022    7.4
T00 ERR ...    setup: XC grid                               1        0.03      0.027    8.9
T00 ERR ...    Vxc                                          6        0.21      0.035   70.1
T00 ERR ...    J (RI)                                       6        0.00      0.000    0.0
T00 ERR ...    K (RI, from density matrix)                  1        0.00      0.000    0.0
T00 ERR ...    DIIS/ADIIS + diagonalisation                 6        0.00      0.000    0.3
T00 ERR ...    K (RI, from occupied MOs)                    5        0.00      0.000    0.1
T00 ERR ...    not itemised                                          0.04              12.1
T00 ERR ...    total                                                 0.30
T00 ERR ... 2026-10-22 19:0:8 Peak resident memory of this process so far: 0.123 GB
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-10-22 19:0:8 DFT calculation took 0.304 seconds.
T00 ERR ... 2026-10-22 19:0:8 RPA level range [0:16]
T00 ERR ... 2026-10-22 19:0:8 GW  level range [0:16]
T00 ERR ... 2026-10-22 19:0:8 BSE level range occ[0:4]  virt[5:16]
T00 ERR ...  BSE type: full
T00 ERR ... 2026-10-22 19:0:8 BSE Hamiltonian has size 120x120
T00 ERR ...  BSE without Hqp offdiagonal elements
T00 ERR ...  Running GW as: G0W0
T00 ERR ...  qp_sc_limit [Hartree]: 1e-06
T00 ERR ...  Tasks:
T00 ERR ...  GW
T00 ERR ...  singlets
T00 ERR ...  triplets
T00 ERR ...  Sigma integration: ppm
T00 ERR ...  eta: 0.001
T00 ERR ...  QP solver: grid
T00 ERR ...  QP full window half-width: 0.75
T00 ERR ...  QP dense spacing: 0.002
T00 ERR ...  QP adaptive shell width: 0.025
T00 ERR ...  QP adaptive shell count: 0
T00 ERR ...  QP root finder: brent
T00 ERR ... 2026-10-22 19:0:8 Using 2 threads
T00 ERR ... 2026-10-22 19:0:8 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-10-22 19:0:8 Molecule Coordinates [A]
T00 ERR ...     0    C   30.3000 1.2704 5.5205
T00 ERR ...     1    H   31.2392 1.4802 6.0301
T00 ERR ...     2    H   30.4910 0.6554 4.6433
T00 ERR ...     3    H   29.8500 2.2100 5.2100
T00 ERR ...     4    H   29.6200 0.7500 6.2000
T00 ERR ... 2026-10-22 19:0:8 DFT data was created by xtp
T00 ERR ... 2026-10-22 19:0:8 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-10-22 19:0:8 Filled DFT Basis of size 17
T00 ERR ... 2026-10-22 19:0:8 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-10-22 19:0:8 Filled Auxbasis of size 104
T00 ERR ... 2026-10-22 19:0:8 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-10-22 19:0:8 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-10-22 19:0:8 After Mmn: memory in use 0.1325 GB, peak 0.1325 GB
T00 ERR ... 2026-10-22 19:0:8 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-10-22 19:0:8 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-10-22 19:0:8 Calculated exchange-correlation expectation values
T00 ERR ... 2026-10-22 19:0:8 Calculated Hartree exchange contribution
T00 ERR ... 2026-10-22 19:0:8 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... 2026-10-22 19:0:8 Building the screening; memory in use 0.1325 GB, peak 0.1325 GB
T00 ERR ... 2026-10-22 19:0:8 PPM modes with weight > 0: 53 of 104 (> 1e-3: 42, > 1e-2: 29)
T00 ERR ... 2026-10-22 19:0:8 Screening built; memory in use 0.1325 GB, peak 0.1325 GB
T00 ERR ... 2026-10-22 19:0:8 3 QP level(s) with two roots of comparable weight (second Z at least half the largest):
T00 ERR ...    Level =   13 chosen +1.180473 (Z = 0.238), other +1.258765 (Z = 0.215)
T00 ERR ...    Level =   14 chosen +1.185578 (Z = 0.249), other +1.261912 (Z = 0.219)
T00 ERR ...    Level =   15 chosen +1.264568 (Z = 0.226), other +1.201924 (Z = 0.130)
T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ...    DeltaHLGap = +0.215499 Hartree
T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
T00 ERR ...   Level =    1 DFT = -0.7122 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8241
T00 ERR ...   Level =    2 DFT = -0.4030 VXC = -0.3959 S-X = -0.5286 S-C = +0.0324 GWA = -0.5033
T00 ERR ...   Level =    3 DFT = -0.4014 VXC = -0.3967 S-X = -0.5297 S-C = +0.0328 GWA = -0.5016
T00 ERR ...   HOMO  =    4 DFT = -0.3992 VXC = -0.3970 S-X = -0.5300 S-C = +0.0329 GWA = -0.4993
T00 ERR ...   LUMO  =    5 DFT = +0.1607 VXC = -0.2417 S-X = -0.1017 S-C = -0.0246 GWA = +0.2761
T00 ERR ...   Level =    6 DFT = +0.2031 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3309
T00 ERR ...   Level =    7 DFT = +0.2080 VXC = -0.2612 S-X = -0.1097 S-C = -0.0239 GWA = +0.3356
T00 ERR ...   Level =    8 DFT = +0.2102 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3379
T00 ERR ...   Level =    9 DFT = +0.7241 VXC = -0.3183 S-X = -0.1082 S-C = -0.0635 GWA = +0.8706
T00 ERR ...   Level =   10 DFT = +0.7253 VXC = -0.3181 S-X = -0.1079 S-C = -0.0638 GWA = +0.8718
T00 ERR ...   Level =   11 DFT = +0.7278 VXC = -0.3177 S-X = -0.1073 S-C = -0.0643 GWA = +0.8739
T00 ERR ...   Level =   12 DFT = +1.0556 VXC = -0.4047 S-X = -0.1334 S-C = -0.0323 GWA = +1.2946
T00 ERR ...   Level =   13 DFT = +1.0855 VXC = -0.3963 S-X = -0.1274 S-C = -0.1739 GWA = +1.1805
T00 ERR ...   Level =   14 DFT = +1.0903 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1856
T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.0954 GWA = +1.2646
T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
T00 ERR ...  GW timing summary (wall clock)
T00 ERR ...    part                                     calls    time [s]   per call      %
T00 ERR ...    exchange Sigma_x                             1        0.00      0.000    1.8
T00 ERR ...    dress Mmn for the environment                1        0.00      0.000    0.0
T00 ERR ...    screening: epsilon (RPA)                     2        0.00      0.000    3.2
T00 ERR ...    screening: PPM eigensolver, inverse          1        0.00      0.001   29.2
T00 ERR ...    screening: rotate Mmn (PPM frame)            1        0.00      0.000    7.5
T00 ERR ...    screening: other                             1        0.00      0.000    0.1
T00 ERR ...    QP equations (Sigma_c diagonal)              2        0.00      0.001   39.2
T00 ERR ...    not itemised                                          0.00              18.9
T00 ERR ...    total                                                 0.00
T00 ERR ... 2026-10-22 19:0:8 Sigma_c off-diagonal (136 pairs) took 0.000139 s
T00 ERR ... 2026-10-22 19:0:8 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-10-22 19:0:8 Full quasiparticle Hamiltonian
T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ...   Level =    0 PQP = -10.550614 DQP = -10.550800
T00 ERR ...   Level =    1 PQP = -0.824132 DQP = -0.824565
T00 ERR ...   Level =    2 PQP = -0.503275 DQP = -0.503546
T00 ERR ...   Level =    3 PQP = -0.501609 DQP = -0.501821
T00 ERR ...   HOMO  =    4 PQP = -0.499293 DQP = -0.499508
T00 ERR ...   LUMO  =    5 PQP = +0.276101 DQP = +0.267944
T00 ERR ...   Level =    6 PQP = +0.330894 DQP = +0.329040
T00 ERR ...   Level =    7 PQP = +0.335626 DQP = +0.334185
T00 ERR ...   Level =    8 PQP = +0.337878 DQP = +0.337184
T00 ERR ...   Level =    9 PQP = +0.870605 DQP = +0.869859
T00 ERR ...   Level =   10 PQP = +0.871760 DQP = +0.869996
T00 ERR ...   Level =   11 PQP = +0.873942 DQP = +0.871705
T00 ERR ...   Level =   12 PQP = +1.294634 DQP = +1.184117
T00 ERR ...   Level =   13 PQP = +1.180473 DQP = +1.189617
T00 ERR ...   Level =   14 PQP = +1.185579 DQP = +1.257763
T00 ERR ...   Level =   15 PQP = +1.264568 DQP = +1.298092
T00 ERR ...   Level =   16 PQP = +1.933777 DQP = +1.947653
T00 ERR ... 2026-10-22 19:0:8 Diagonalized QP Hamiltonian
T00 ERR ... 2026-10-22 19:0:8 GW calculation took 0.0659 seconds.
T00 ERR ... 2026-10-22 19:0:8 BSE screening at 0 Ha: screening: epsilon (RPA) 0.00 s, eigensolver 0.00 s, rotation 0.00 s
T00 ERR ... 2026-10-22 19:0:8 BSE direct terms (lower triangle, 2.88e-05 GB each): Hd kept; Hd2 kept; no --memory given, 4 GB for optional buffers
T00 ERR ... 2026-10-22 19:0:8 Setup Full triplet hamiltonian
T00 ERR ... 2026-10-22 19:0:8 Full BSE (Hermitian form, 60 pairs, 10 roots, tolerance 0.0001)
T00 ERR ... 2026-10-22 19:0:8 iter   1  subspace    24  max residual 1.46e-01  converged    0/10  guard roots 5.58e-02
T00 ERR ... 2026-10-22 19:0:8 iter   2  subspace    48  max residual 1.09e-02  converged    0/10  guard roots 1.10e-03
T00 ERR ... 2026-10-22 19:0:8 iter   3  subspace    60  max residual 3.61e-14  converged   10/10  guard roots 2.21e-14
T00 ERR ... 2026-10-22 19:0:8 Full BSE done: 3 iterations, 60 vectors through A and B, 0.00179 s
T00 ERR ... 2026-10-22 19:0:8 Solved BSE for triplets
T00 ERR ...   ====== triplet energies (eV) ======
T00 ERR ...    T =    1 Omega = +11.597487060235 eV  lamdba = +106.92 nm <FT> = +22.7717 <K_d> = -11.1743
T00 ERR ...
T00 ERR ...    T =    2 Omega = +11.770633297452 eV  lamdba = +105.35 nm <FT> = +22.8996 <K_d> = -11.1289
T00 ERR ...
T00 ERR ...    T =    3 Omega = +11.824421776022 eV  lamdba = +104.87 nm <FT> = +22.4532 <K_d> = -10.6288
T00 ERR ...
T00 ERR ...    T =    4 Omega = +11.886769555873 eV  lamdba = +104.32 nm <FT> = +22.5137 <K_d> = -10.6270
T00 ERR ...
T00 ERR ...    T =    5 Omega = +13.664872675619 eV  lamdba = +90.74 nm <FT> = +22.2482 <K_d> = -8.5833
T00 ERR ...
T00 ERR ...    T =    6 Omega = +13.757641936260 eV  lamdba = +90.13 nm <FT> = +22.2983 <K_d> = -8.5407
T00 ERR ...
T00 ERR ...    T =    7 Omega = +13.939121893472 eV  lamdba = +88.96 nm <FT> = +22.3916 <K_d> = -8.4525
T00 ERR ...
T00 ERR ...    T =    8 Omega = +14.132786411112 eV  lamdba = +87.74 nm <FT> = +22.7330 <K_d> = -8.6002
T00 ERR ...            HOMO-0   -> LUMO+1    : 72.3%
T00 ERR ...
T00 ERR ...    T =    9 Omega = +14.226339173599 eV  lamdba = +87.16 nm <FT> = +22.8387 <K_d> = -8.6124
T00 ERR ...
T00 ERR ...    T =   10 Omega = +14.371214508203 eV  lamdba = +86.28 nm <FT> = +22.8628 <K_d> = -8.4916
T00 ERR ...            HOMO-2   -> LUMO+2    : 62.3%
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:8 BSE direct terms (lower triangle, 2.88e-05 GB each): Hd kept (reused); Hd2 kept (reused); no --memory given, 4 GB for optional buffers
T00 ERR ... 2026-10-22 19:0:8 Setup Full singlet hamiltonian
T00 ERR ... 2026-10-22 19:0:8 Full BSE (Hermitian form, 60 pairs, 10 roots, tolerance 0.0001)
T00 ERR ... 2026-10-22 19:0:8 iter   1  subspace    24  max residual 9.47e-02  converged    0/10  guard roots 2.41e-01
T00 ERR ... 2026-10-22 19:0:8 iter   2  subspace    48  max residual 4.14e-03  converged    0/10  guard roots 7.62e-03
T00 ERR ... 2026-10-22 19:0:8 iter   3  subspace    60  max residual 4.32e-14  converged   10/10  guard roots 2.15e-14
T00 ERR ... 2026-10-22 19:0:8 Full BSE done: 3 iterations, 60 vectors through A and B, 0.00187 s
T00 ERR ... 2026-10-22 19:0:8 Solved BSE for singlets
T00 ERR ...   ====== singlet energies (eV) ======
T00 ERR ...    S =    1 Omega = +13.841414339951 eV  lamdba = +89.59 nm <FT> = +21.2206 <K_x> = +0.9826 <K_d> = -8.3618
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5276 dy = -0.4183 dz = +0.3392 |d|^2 = +0.5685 f = +0.1928
T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%
T00 ERR ...
T00 ERR ...    S =    2 Omega = +13.902604472946 eV  lamdba = +89.19 nm <FT> = +21.2947 <K_x> = +1.0336 <K_d> = -8.4257
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2037 dy = -0.6254 dz = -0.4747 |d|^2 = +0.6580 f = +0.2241
T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%
T00 ERR ...
T00 ERR ...    S =    3 Omega = +13.964520790695 eV  lamdba = +88.80 nm <FT> = +21.3551 <K_x> = +1.1810 <K_d> = -8.5716
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6221 dy = +0.3076 dz = -0.6422 |d|^2 = +0.8940 f = +0.3059
T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%
T00 ERR ...
T00 ERR ...    S =    4 Omega = +14.554363096425 eV  lamdba = +85.20 nm <FT> = +22.7192 <K_x> = +0.3360 <K_d> = -8.5009
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1664 dy = -0.0635 dz = +0.0407 |d|^2 = +0.0334 f = +0.0119
T00 ERR ...            HOMO-0   -> LUMO+1    : 76.2%
T00 ERR ...
T00 ERR ...    S =    5 Omega = +14.601786351604 eV  lamdba = +84.92 nm <FT> = +22.7848 <K_x> = +0.3188 <K_d> = -8.5018
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0503 dy = -0.1243 dz = -0.2062 |d|^2 = +0.0605 f = +0.0216
T00 ERR ...            HOMO-1   -> LUMO+1    : 59.3%
T00 ERR ...
T00 ERR ...    S =    6 Omega = +14.638388850479 eV  lamdba = +84.71 nm <FT> = +22.8427 <K_x> = +0.2789 <K_d> = -8.4833
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1180 dy = -0.0204 dz = +0.0861 |d|^2 = +0.0218 f = +0.0078
T00 ERR ...            HOMO-0   -> LUMO+2    : 56.2%
T00 ERR ...
T00 ERR ...    S =    7 Omega = +14.990923980842 eV  lamdba = +82.72 nm <FT> = +22.8521 <K_x> = +0.7055 <K_d> = -8.5667
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0553 dy = -0.0841 dz = -0.0651 |d|^2 = +0.0144 f = +0.0053
T00 ERR ...
T00 ERR ...    S =    8 Omega = +15.016079762609 eV  lamdba = +82.58 nm <FT> = +22.9005 <K_x> = +0.6662 <K_d> = -8.5507
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0244 dy = +0.0443 dz = -0.0340 |d|^2 = +0.0037 f = +0.0014
T00 ERR ...            HOMO-2   -> LUMO+3    : 69.5%
T00 ERR ...
T00 ERR ...    S =    9 Omega = +15.999761314792 eV  lamdba = +77.50 nm <FT> = +23.1694 <K_x> = +2.1925 <K_d> = -9.3622
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9133 dy = +0.8640 dz = -0.5782 |d|^2 = +1.9150 f = +0.7507
T00 ERR ...            HOMO-2   -> LUMO+1    : 59.6%
T00 ERR ...
T00 ERR ...    S =   10 Omega = +16.032077112067 eV  lamdba = +77.34 nm <FT> = +23.2232 <K_x> = +2.2770 <K_d> = -9.4682
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.3601 dy = -1.0544 dz = -0.8947 |d|^2 = +2.0419 f = +0.8020
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:8 BSE calculation took 0.00574 seconds.
T00 ERR ... 2026-10-22 19:0:8 End of GWBSE: memory in use 0.1325 GB, peak 0.1325 GB
T00 ERR ... 2026-10-22 19:0:8 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-10-22 19:0:8 Evaluating polarregion 1
T00 ERR ... 2026-10-22 19:0:8 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-10-22 19:0:9 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-10-22 19:0:9 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-10-22 19:0:9 CG: #iterations: 5, estimated error: 1.87e-05
T00 ERR ...   Total static energy [hrt]= 0.0009102654542
T00 ERR ...   Total polar energy [hrt]= 0.0007622839021
T00 ERR ...  Total energy [hrt]= 0.001672549356
T00 ERR ... 2026-10-22 19:0:9 Evaluating staticregion 2
T00 ERR ... 2026-10-22 19:0:9 Writing checkpoint to checkpoint_iter_4.hdf5
T00 ERR ...  Region:qmregion 0 is not converged deltaE=-0.0001355678466 RMS Dmat=0.00176223922 MaxDmat=0.005772184911 (orthonormal basis; AO basis: RMS 0.00617942 Max 0.0353087)
T00 ERR ... 2026-10-22 19:0:9 Region:polarregion 1 is not converged deltaE=6.749682357e-05
T00 ERR ... 2026-10-22 19:0:9 --Total Energy all regions -39.73205295
T00 ERR ... 2026-10-22 19:0:9 --Inter Region SCF Iteration 5 of 50
T00 ERR ... 2026-10-22 19:0:9 Evaluating qmregion 0
T00 ERR ... 2026-10-22 19:0:9 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-10-22 19:0:9 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-10-22 19:0:9 Using 2 threads
T00 ERR ... 2026-10-22 19:0:9 Using native Eigen implementation, no BLAS overload
T00 ERR ...  Molecule Coordinates [A]
T00 ERR ...   C   +30.3000 +1.2704 +5.5205
T00 ERR ...   H   +31.2392 +1.4802 +6.0301
T00 ERR ...   H   +30.4910 +0.6554 +4.6433
T00 ERR ...   H   +29.8500 +2.2100 +5.2100
T00 ERR ...   H   +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-10-22 19:0:9 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-10-22 19:0:9 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-10-22 19:0:9 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-10-22 19:0:9 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-10-22 19:0:9 Removed 0 basisfunction from inverse overlap matrix (threshold 1e-08)
T00 ERR ... 2026-10-22 19:0:9 Convergence Options:
T00 ERR ...              Delta E [Ha]: 1e-07
T00 ERR ...              DIIS max error: 1e-07
T00 ERR ...              DIIS histlength: 20
T00 ERR ...              ADIIS start: 0.8
T00 ERR ...              DIIS start: 0.002
T00 ERR ...              Deleting oldest element from DIIS hist
T00 ERR ...              Levelshift[Ha]: 0
T00 ERR ...              Levelshift end: 0.2
T00 ERR ...              Mixing Parameter alpha: 0.7
T00 ERR ...              Mixing end: 0.8
T00 ERR ...              Second-order (TRAH) steps: auto
T00 ERR ...              Energy reset [Ha]: 1
T00 ERR ... 2026-10-22 19:0:9 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-10-22 19:0:9 DFT dimensions: 17 basis functions, 2 threads
T00 ERR ... 2026-10-22 19:0:9 RI: 104 aux functions (0 removed from the metric); stored 3c tensor 0.000119 GB (100% of the pairs at ri_pair_threshold 1e-10); J/K scratch up to about 1.72e-05 GB
T00 ERR ... 2026-10-22 19:0:9 Resident memory after setup: 0.123 GB
T00 ERR ... 2026-10-22 19:0:9 Starting from the orbitals of the previous QM/MM iteration
T00 ERR ... 2026-10-22 19:0:9 Constructed independent particle hamiltonian
T00 ERR ... 2026-10-22 19:0:9 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-10-22 19:0:9 1350 External sites
T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0087 +0.0007 -0.0060
T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0091 +0.0024 +0.0000
T00 ERR ...   H   +65.3194 +7.4736 +9.6186   +0.0822   +0.0037 -0.0009 -0.0023
T00 ERR ...   H   +63.1170 +9.8077 +10.6203   +0.0817   +0.0015 +0.0012 +0.0010
T00 ERR ...   H   +64.7422 +7.9557 +12.9068   +0.0819   +0.0042 +0.0032 -0.0008
T00 ERR ...   C   +63.9128 -0.3996 +22.8673   -0.3282   -0.0028 +0.0015 +0.0051
T00 ERR ...   H   +63.0449 -1.1731 +21.1692   +0.0824   -0.0001 -0.0006 +0.0014
T00 ERR ...   H   +62.7676 +1.1530 +23.5795   +0.0822   -0.0015 +0.0049 +0.0022
T00 ERR ...   H   +64.0430 -1.8922 +24.2830   +0.0817   +0.0010 -0.0003 -0.0009
T00 ERR ...   H   +65.8004 +0.2810 +22.4122   +0.0819   -0.0036 -0.0009 +0.0016
T00 ERR ...   C   +61.7182 -0.4374 -3.3115   -0.3282   -0.0001 -0.0018 +0.0010
T00 ERR ...   H   +60.6600 -1.0798 -4.9554   +0.0824   +0.0011 +0.0014 +0.0013
T00 ERR ...   H   +63.3309 +0.6815 -3.9252   +0.0822   -0.0014 -0.0019 -0.0005
T00 ERR ...   H   +62.3800 -2.0623 -2.2148   +0.0817   +0.0010 -0.0019 +0.0013
T00 ERR ...   H   +60.5092 +0.7345 -2.1392   +0.0819   -0.0027 -0.0035 -0.0018
T00 ERR ...   C   +62.0402 +12.7739 +4.5175   -0.3282   +0.0027 +0.0004 +0.0017
T00 ERR ...   H   +60.1049 +13.3052 +4.0622   +0.0824   +0.0002 -0.0013 -0.0010
T00 ERR ...   H   +62.0812 +11.8167 +6.3372   +0.0822   +0.0006 -0.0022 -0.0015
T00 ERR ...   H   +63.2115 +14.4753 +4.6109   +0.0817   +0.0028 +0.0022 +0.0014
T00 ERR ...   H   +62.7769 +11.5084 +3.0803   +0.0819   -0.0002 -0.0010 +0.0006
T00 ERR ...   C   +60.6789 +14.3239 +12.6808   -0.3282   -0.0019 +0.0028 +0.0014
T00 ERR ...   H   +61.0756 +13.9461 +10.6972   +0.0824   -0.0037 +0.0039 -0.0004
T00 ERR ...   H   +61.0224 +16.3108 +13.0851   +0.0822   -0.0001 +0.0006 +0.0033
T00 ERR ...   H   +58.7327 +13.8328 +13.0580   +0.0817   +0.0007 -0.0002 +0.0003
T00 ERR ...   H   +61.9074 +13.1525 +13.8517   +0.0819   -0.0006 -0.0006 +0.0035
T00 ERR ...   C   +68.7870 +4.1961 +17.9521   -0.3282   +0.0048 +0.0003 +0.0062
T00 ERR ...   H   +68.2015 +2.4962 +18.9532   +0.0824   +0.0001 -0.0005 -0.0013
T00 ERR ...   H   +67.2445 +4.8625 +16.7665   +0.0822   +0.0014 -0.0030 +0.0028
T00 ERR ...   H   +70.4303 +3.7606 +16.7997   +0.0817   -0.0007 +0.0010 +0.0004
T00 ERR ...   H   +69.2964 +5.6503 +19.3130   +0.0819   +0.0010 +0.0009 +0.0055
T00 ERR ...   C   +54.0832 +4.4983 +27.1938   -0.3282   -0.0006 -0.0025 -0.0012
T00 ERR ...   H   +53.5372 +6.4564 +27.5139   +0.0824   -0.0012 -0.0015 +0.0002
T00 ERR ...   H   +52.9768 +3.2670 +28.4141   +0.0822   -0.0007 -0.0015 +0.0003
T00 ERR ...   H   +53.7249 +4.0062 +25.2278   +0.0817   +0.0021 -0.0008 +0.0002
T00 ERR ...   H   +56.0682 +4.2330 +27.6278   +0.0819   -0.0032 +0.0014 -0.0015
T00 ERR ...   C   +63.8174 +6.3112 -1.0788   -0.3282   -0.0007 -0.0004 -0.0003
T00 ERR ...   H   +65.2393 +6.4796 +0.3993   +0.0824   -0.0003 -0.0010 +0.0014
T00 ERR ...   H   +62.4364 +4.8836 -0.5459   +0.0822   +0.0021 +0.0009 -0.0007
T00 ERR ...   H   +64.7422 +5.7637 -2.8384   +0.0817   -0.0005 +0.0027 +0.0002
T00 ERR ...   H   +62.8903 +8.1258 -1.3455   +0.0819   -0.0005 -0.0016 -0.0037
T00 ERR ...   C   +64.1752 +19.2751 +7.8615   -0.3282   +0.0049 -0.0001 +0.0006
T00 ERR ...   H   +62.9276 +19.0860 +6.2359   +0.0824   -0.0011 +0.0004 +0.0021
T00 ERR ...   H   +63.4396 +18.1623 +9.4267   +0.0822   +0.0013 -0.0002 -0.0003
T00 ERR ...   H   +66.0461 +18.6138 +7.3699   +0.0817   +0.0012 -0.0009 -0.0001
T00 ERR ...   H   +64.2509 +21.2405 +8.4282   +0.0819   +0.0017 +0.0008 -0.0004
T00 ERR ...   C   +61.3975 +17.7254 +18.4625   -0.3282   +0.0021 -0.0003 +0.0025
T00 ERR ...   H   +60.9990 +19.0346 +16.9256   +0.0824   -0.0004 +0.0011 +0.0002
T00 ERR ...   H   +61.0958 +18.6680 +20.2653   +0.0822   +0.0001 +0.0000 +0.0003
T00 ERR ...   H   +60.1502 +16.1005 +18.3303   +0.0817   +0.0028 +0.0005 -0.0006
T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014
T00 ERR ...               ... (1300 sites not displayed)

T00 ERR ... 2026-10-22 19:0:9 Filled DFT external multipole potential matrix
T00 ERR ... 2026-10-22 19:0:9 Nuclei-external site interaction energy 0.00908690406
T00 ERR ... 2026-10-22 19:0:9 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-10-22 19:0:9 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-10-22 19:0:9 Reading guess from orbitals object/file
T00 ERR ... 2026-10-22 19:0:9 STARTING SCF cycle
T00 ERR ...  --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:9 Iteration 1 of 100
T00 ERR ... 2026-10-22 19:0:9 Total Energy -40.2423914458
T00 ERR ... 2026-10-22 19:0:9 DIIs error 8.59895371131e-05
T00 ERR ... 2026-10-22 19:0:9 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:9 Iteration 2 of 100
T00 ERR ... 2026-10-22 19:0:9 Total Energy -40.2423915096
T00 ERR ... 2026-10-22 19:0:9 DIIs error 3.03410108761e-05
T00 ERR ... 2026-10-22 19:0:9 Delta Etot -6.37571417883e-08
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:9 Iteration 3 of 100
T00 ERR ... 2026-10-22 19:0:9 Total Energy -40.2423915125
T00 ERR ... 2026-10-22 19:0:9 DIIs error 1.92457845052e-06
T00 ERR ... 2026-10-22 19:0:9 Delta Etot -2.90765456157e-09
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:9 Iteration 4 of 100
T00 ERR ... 2026-10-22 19:0:9 Total Energy -40.2423915125
T00 ERR ... 2026-10-22 19:0:9 DIIs error 1.577391854e-07
T00 ERR ... 2026-10-22 19:0:9 Delta Etot -2.5970336992e-11
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:9 Iteration 5 of 100
T00 ERR ... 2026-10-22 19:0:9 Total Energy -40.2423915125
T00 ERR ... 2026-10-22 19:0:9 DIIs error 1.45256517407e-07
T00 ERR ... 2026-10-22 19:0:9 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:9 Iteration 6 of 100
T00 ERR ... 2026-10-22 19:0:9 Total Energy -40.2423915125
T00 ERR ... 2026-10-22 19:0:9 DIIs error 4.92088279748e-09
T00 ERR ... 2026-10-22 19:0:9 Delta Etot -1.4921397451e-13
T00 ERR ... 2026-10-22 19:0:9 Total Energy has converged to -1.49213975e-13[Ha] after 6 iterations. DIIS error is converged up to 4.9208828e-09
T00 ERR ... 2026-10-22 19:0:9 Final Single Point Energy -40.2423915125 Ha
T00 ERR ... 2026-10-22 19:0:9 Final Local Exc contribution -5.18429687554 Ha
T00 ERR ... 2026-10-22 19:0:9 Final Non Local Ex contribution -1.63926637185 Ha
T00 ERR ...   Orbital energies:
T00 ERR ...   index occupation energy(Hartree)
T00 ERR ...      0      2   -10.1479571141
T00 ERR ...      1      2   -0.7122349392
T00 ERR ...      2      2   -0.4030101424
T00 ERR ...      3      2   -0.4013768584
T00 ERR ...      4      2   -0.3991254365
T00 ERR ...      5      0   +0.1607366663
T00 ERR ...      6      0   +0.2030580423
T00 ERR ...      7      0   +0.2080859923
T00 ERR ...      8      0   +0.2102728030
T00 ERR ...      9      0   +0.7241057871
T00 ERR ...     10      0   +0.7253265473
T00 ERR ...     11      0   +0.7278463778
T00 ERR ...     12      0   +1.0556287283
T00 ERR ...     13      0   +1.0854358122
T00 ERR ...     14      0   +1.0903531872
T00 ERR ...     15      0   +1.0921142239
T00 ERR ...     16      0   +1.7120985681
T00 ERR ... 2026-10-22 19:0:9 Electric Dipole is[e*bohr]:
                 dx=0.0184088642809
                 dy=0.0351995660595
                 dz=-0.0141080047279
T00 ERR ...  DFT timing summary (wall clock)
T00 ERR ...    part                                     calls    time [s]   per call      %
T00 ERR ...    setup: overlap, S^-1/2                       1        0.00      0.000    0.1
T00 ERR ...    setup: RI metric V^-1/2                      1        0.00      0.001    0.4
T00 ERR ...    setup: RI 3c integrals                       1        0.00      0.001    0.3
T00 ERR ...    setup: one-electron H0                       1        0.00      0.000    0.1
T00 ERR ...    setup: external multipoles                   1        0.02      0.022    7.2
T00 ERR ...    setup: XC grid                               1        0.03      0.028    9.3
T00 ERR ...    Vxc                                          6        0.21      0.035   69.9
T00 ERR ...    J (RI)                                       6        0.00      0.000    0.0
T00 ERR ...    K (RI, from density matrix)                  1        0.00      0.000    0.0
T00 ERR ...    DIIS/ADIIS + diagonalisation                 6        0.00      0.000    0.3
T00 ERR ...    K (RI, from occupied MOs)                    5        0.00      0.000    0.1
T00 ERR ...    not itemised                                          0.04              12.1
T00 ERR ...    total                                                 0.30
T00 ERR ... 2026-10-22 19:0:9 Peak resident memory of this process so far: 0.123 GB
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-10-22 19:0:9 DFT calculation took 0.304 seconds.
T00 ERR ... 2026-10-22 19:0:9 RPA level range [0:16]
T00 ERR ... 2026-10-22 19:0:9 GW  level range [0:16]
T00 ERR ... 2026-10-22 19:0:9 BSE level range occ[0:4]  virt[5:16]
T00 ERR ...  BSE type: full
T00 ERR ... 2026-10-22 19:0:9 BSE Hamiltonian has size 120x120
T00 ERR ...  BSE without Hqp offdiagonal elements
T00 ERR ...  Running GW as: G0W0
T00 ERR ...  qp_sc_limit [Hartree]: 1e-06
T00 ERR ...  Tasks:
T00 ERR ...  GW
T00 ERR ...  singlets
T00 ERR ...  triplets
T00 ERR ...  Sigma integration: ppm
T00 ERR ...  eta: 0.001
T00 ERR ...  QP solver: grid
T00 ERR ...  QP full window half-width: 0.75
T00 ERR ...  QP dense spacing: 0.002
T00 ERR ...  QP adaptive shell width: 0.025
T00 ERR ...  QP adaptive shell count: 0
T00 ERR ...  QP root finder: brent
T00 ERR ... 2026-10-22 19:0:9 Using 2 threads
T00 ERR ... 2026-10-22 19:0:9 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-10-22 19:0:9 Molecule Coordinates [A]
T00 ERR ...     0    C   30.3000 1.2704 5.5205
T00 ERR ...     1    H   31.2392 1.4802 6.0301
T00 ERR ...     2    H   30.4910 0.6554 4.6433
T00 ERR ...     3    H   29.8500 2.2100 5.2100
T00 ERR ...     4    H   29.6200 0.7500 6.2000
T00 ERR ... 2026-10-22 19:0:9 DFT data was created by xtp
T00 ERR ... 2026-10-22 19:0:9 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-10-22 19:0:9 Filled DFT Basis of size 17
T00 ERR ... 2026-10-22 19:0:9 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-10-22 19:0:9 Filled Auxbasis of size 104
T00 ERR ... 2026-10-22 19:0:9 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-10-22 19:0:9 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-10-22 19:0:9 After Mmn: memory in use 0.1325 GB, peak 0.1325 GB
T00 ERR ... 2026-10-22 19:0:9 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-10-22 19:0:9 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-10-22 19:0:9 Calculated exchange-correlation expectation values
T00 ERR ... 2026-10-22 19:0:9 Calculated Hartree exchange contribution
T00 ERR ... 2026-10-22 19:0:9 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... 2026-10-22 19:0:9 Building the screening; memory in use 0.1325 GB, peak 0.1325 GB
T00 ERR ... 2026-10-22 19:0:9 PPM modes with weight > 0: 53 of 104 (> 1e-3: 42, > 1e-2: 29)
T00 ERR ... 2026-10-22 19:0:9 Screening built; memory in use 0.1325 GB, peak 0.1325 GB
T00 ERR ... 2026-10-22 19:0:9 3 QP level(s) with two roots of comparable weight (second Z at least half the largest):
T00 ERR ...    Level =   13 chosen +1.180379 (Z = 0.237), other +1.258792 (Z = 0.214)
T00 ERR ...    Level =   14 chosen +1.185653 (Z = 0.249), other +1.262050 (Z = 0.219)
T00 ERR ...    Level =   15 chosen +1.187278 (Z = 0.254), other +1.264590 (Z = 0.225)
T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ...    DeltaHLGap = +0.215508 Hartree
T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
T00 ERR ...   Level =    1 DFT = -0.7122 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8241
T00 ERR ...   Level =    2 DFT = -0.4030 VXC = -0.3959 S-X = -0.5286 S-C = +0.0324 GWA = -0.5033
T00 ERR ...   Level =    3 DFT = -0.4014 VXC = -0.3967 S-X = -0.5297 S-C = +0.0328 GWA = -0.5016
T00 ERR ...   HOMO  =    4 DFT = -0.3991 VXC = -0.3970 S-X = -0.5300 S-C = +0.0329 GWA = -0.4993
T00 ERR ...   LUMO  =    5 DFT = +0.1607 VXC = -0.2417 S-X = -0.1018 S-C = -0.0246 GWA = +0.2761
T00 ERR ...   Level =    6 DFT = +0.2031 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3308
T00 ERR ...   Level =    7 DFT = +0.2081 VXC = -0.2612 S-X = -0.1097 S-C = -0.0239 GWA = +0.3357
T00 ERR ...   Level =    8 DFT = +0.2103 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3379
T00 ERR ...   Level =    9 DFT = +0.7241 VXC = -0.3183 S-X = -0.1082 S-C = -0.0635 GWA = +0.8706
T00 ERR ...   Level =   10 DFT = +0.7253 VXC = -0.3182 S-X = -0.1079 S-C = -0.0638 GWA = +0.8718
T00 ERR ...   Level =   11 DFT = +0.7278 VXC = -0.3177 S-X = -0.1073 S-C = -0.0643 GWA = +0.8740
T00 ERR ...   Level =   12 DFT = +1.0556 VXC = -0.4047 S-X = -0.1334 S-C = -0.0323 GWA = +1.2946
T00 ERR ...   Level =   13 DFT = +1.0854 VXC = -0.3963 S-X = -0.1274 S-C = -0.1739 GWA = +1.1804
T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1727 GWA = +1.1873
T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
T00 ERR ...  GW timing summary (wall clock)
T00 ERR ...    part                                     calls    time [s]   per call      %
T00 ERR ...    exchange Sigma_x                             1        0.00      0.000    1.7
T00 ERR ...    dress Mmn for the environment                1        0.00      0.000    0.0
T00 ERR ...    screening: epsilon (RPA)                     2        0.00      0.000    3.6
T00 ERR ...    screening: PPM eigensolver, inverse          1        0.00      0.001   29.9
T00 ERR ...    screening: rotate Mmn (PPM frame)            1        0.00      0.000    7.0
T00 ERR ...    screening: other                             1        0.00      0.000    0.1
T00 ERR ...    QP equations (Sigma_c diagonal)              2        0.00      0.001   36.9
T00 ERR ...    not itemised                                          0.00              20.9
T00 ERR ...    total                                                 0.00
T00 ERR ... 2026-10-22 19:0:9 Sigma_c off-diagonal (136 pairs) took 0.000167 s
T00 ERR ... 2026-10-22 19:0:9 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-10-22 19:0:9 Full quasiparticle Hamiltonian
T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ...   Level =    0 PQP = -10.550603 DQP = -10.550789
T00 ERR ...   Level =    1 PQP = -0.824121 DQP = -0.824563
T00 ERR ...   Level =    2 PQP = -0.503300 DQP = -0.503574
T00 ERR ...   Level =    3 PQP = -0.501577 DQP = -0.501784
T00 ERR ...   HOMO  =    4 PQP = -0.499267 DQP = -0.499459
T00 ERR ...   LUMO  =    5 PQP = +0.276102 DQP = +0.267914
T00 ERR ...   Level =    6 PQP = +0.330831 DQP = +0.328956
T00 ERR ...   Level =    7 PQP = +0.335706 DQP = +0.334267
T00 ERR ...   Level =    8 PQP = +0.337911 DQP = +0.336494
T00 ERR ...   Level =    9 PQP = +0.870615 DQP = +0.868925
T00 ERR ...   Level =   10 PQP = +0.871769 DQP = +0.869897
T00 ERR ...   Level =   11 PQP = +0.873955 DQP = +0.871694
T00 ERR ...   Level =   12 PQP = +1.294604 DQP = +1.183249
T00 ERR ...   Level =   13 PQP = +1.180379 DQP = +1.189541
T00 ERR ...   Level =   14 PQP = +1.185653 DQP = +1.191532
T00 ERR ...   Level =   15 PQP = +1.187278 DQP = +1.289803
T00 ERR ...   Level =   16 PQP = +1.933785 DQP = +1.947616
T00 ERR ... 2026-10-22 19:0:9 Diagonalized QP Hamiltonian
T00 ERR ... 2026-10-22 19:0:9 GW calculation took 0.0683 seconds.
T00 ERR ... 2026-10-22 19:0:9 BSE screening at 0 Ha: screening: epsilon (RPA) 0.00 s, eigensolver 0.00 s, rotation 0.00 s
T00 ERR ... 2026-10-22 19:0:9 BSE direct terms (lower triangle, 2.88e-05 GB each): Hd kept; Hd2 kept; no --memory given, 4 GB for optional buffers
T00 ERR ... 2026-10-22 19:0:9 Setup Full triplet hamiltonian
T00 ERR ... 2026-10-22 19:0:9 Full BSE (Hermitian form, 60 pairs, 10 roots, tolerance 0.0001)
T00 ERR ... 2026-10-22 19:0:9 iter   1  subspace    24  max residual 1.46e-01  converged    0/10  guard roots 5.58e-02
T00 ERR ... 2026-10-22 19:0:9 iter   2  subspace    48  max residual 1.11e-02  converged    0/10  guard roots 1.24e-03
T00 ERR ... 2026-10-22 19:0:9 iter   3  subspace    60  max residual 3.83e-14  converged   10/10  guard roots 2.23e-14
T00 ERR ... 2026-10-22 19:0:9 Full BSE done: 3 iterations, 60 vectors through A and B, 0.00183 s
T00 ERR ... 2026-10-22 19:0:9 Solved BSE for triplets
T00 ERR ...   ====== triplet energies (eV) ======
T00 ERR ...    T =    1 Omega = +11.592868326413 eV  lamdba = +106.96 nm <FT> = +22.7967 <K_d> = -11.2038
T00 ERR ...
T00 ERR ...    T =    2 Omega = +11.767598963213 eV  lamdba = +105.37 nm <FT> = +22.9486 <K_d> = -11.1810
T00 ERR ...
T00 ERR ...    T =    3 Omega = +11.824793065405 eV  lamdba = +104.86 nm <FT> = +22.4710 <K_d> = -10.6462
T00 ERR ...
T00 ERR ...    T =    4 Omega = +11.875578803697 eV  lamdba = +104.42 nm <FT> = +22.4577 <K_d> = -10.5821
T00 ERR ...
T00 ERR ...    T =    5 Omega = +13.658589478068 eV  lamdba = +90.79 nm <FT> = +22.2480 <K_d> = -8.5894
T00 ERR ...
T00 ERR ...    T =    6 Omega = +13.753032608938 eV  lamdba = +90.16 nm <FT> = +22.2968 <K_d> = -8.5437
T00 ERR ...
T00 ERR ...    T =    7 Omega = +13.941031177381 eV  lamdba = +88.95 nm <FT> = +22.3938 <K_d> = -8.4528
T00 ERR ...
T00 ERR ...    T =    8 Omega = +14.130415703148 eV  lamdba = +87.75 nm <FT> = +22.7326 <K_d> = -8.6022
T00 ERR ...            HOMO-0   -> LUMO+1    : 72.2%
T00 ERR ...
T00 ERR ...    T =    9 Omega = +14.225706594884 eV  lamdba = +87.17 nm <FT> = +22.8418 <K_d> = -8.6160
T00 ERR ...
T00 ERR ...    T =   10 Omega = +14.372975773477 eV  lamdba = +86.27 nm <FT> = +22.8644 <K_d> = -8.4915
T00 ERR ...            HOMO-2   -> LUMO+2    : 58.0%
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:9 BSE direct terms (lower triangle, 2.88e-05 GB each): Hd kept (reused); Hd2 kept (reused); no --memory given, 4 GB for optional buffers
T00 ERR ... 2026-10-22 19:0:9 Setup Full singlet hamiltonian
T00 ERR ... 2026-10-22 19:0:9 Full BSE (Hermitian form, 60 pairs, 10 roots, tolerance 0.0001)
T00 ERR ... 2026-10-22 19:0:9 iter   1  subspace    24  max residual 9.47e-02  converged    0/10  guard roots 2.41e-01
T00 ERR ... 2026-10-22 19:0:9 iter   2  subspace    48  max residual 4.26e-03  converged    0/10  guard roots 7.78e-03
T00 ERR ... 2026-10-22 19:0:9 iter   3  subspace    60  max residual 4.86e-14  converged   10/10  guard roots 4.07e-14
T00 ERR ... 2026-10-22 19:0:9 Full BSE done: 3 iterations, 60 vectors through A and B, 0.00237 s
T00 ERR ... 2026-10-22 19:0:9 Solved BSE for singlets
T00 ERR ...   ====== singlet energies (eV) ======
T00 ERR ...    S =    1 Omega = +13.839566416778 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9792 <K_d> = -8.3606
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5289 dy = +0.4139 dz = -0.3389 |d|^2 = +0.5658 f = +0.1919
T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%
T00 ERR ...
T00 ERR ...    S =    2 Omega = +13.901118224367 eV  lamdba = +89.20 nm <FT> = +21.2943 <K_x> = +1.0309 <K_d> = -8.4241
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1967 dy = +0.6253 dz = +0.4741 |d|^2 = +0.6544 f = +0.2229
T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%
T00 ERR ...
T00 ERR ...    S =    3 Omega = +13.965458346686 eV  lamdba = +88.79 nm <FT> = +21.3564 <K_x> = +1.1837 <K_d> = -8.5747
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6222 dy = -0.3137 dz = +0.6423 |d|^2 = +0.8981 f = +0.3073
T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%
T00 ERR ...
T00 ERR ...    S =    4 Omega = +14.551912319304 eV  lamdba = +85.21 nm <FT> = +22.7183 <K_x> = +0.3370 <K_d> = -8.5033
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1688 dy = -0.0679 dz = +0.0411 |d|^2 = +0.0348 f = +0.0124
T00 ERR ...            HOMO-0   -> LUMO+1    : 76.7%
T00 ERR ...
T00 ERR ...    S =    5 Omega = +14.601253047014 eV  lamdba = +84.92 nm <FT> = +22.7837 <K_x> = +0.3210 <K_d> = -8.5034
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0470 dy = +0.1266 dz = +0.2122 |d|^2 = +0.0633 f = +0.0226
T00 ERR ...            HOMO-1   -> LUMO+1    : 60.1%
T00 ERR ...
T00 ERR ...    S =    6 Omega = +14.636677557450 eV  lamdba = +84.72 nm <FT> = +22.8471 <K_x> = +0.2780 <K_d> = -8.4884
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1198 dy = +0.0246 dz = -0.0841 |d|^2 = +0.0220 f = +0.0079
T00 ERR ...            HOMO-0   -> LUMO+2    : 55.8%
T00 ERR ...
T00 ERR ...    S =    7 Omega = +14.990231839692 eV  lamdba = +82.72 nm <FT> = +22.8539 <K_x> = +0.7066 <K_d> = -8.5703
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0544 dy = +0.0863 dz = +0.0617 |d|^2 = +0.0142 f = +0.0052
T00 ERR ...
T00 ERR ...    S =    8 Omega = +15.013925540776 eV  lamdba = +82.59 nm <FT> = +22.9053 <K_x> = +0.6680 <K_d> = -8.5594
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0204 dy = -0.0445 dz = +0.0318 |d|^2 = +0.0034 f = +0.0013
T00 ERR ...            HOMO-2   -> LUMO+3    : 69.9%
T00 ERR ...
T00 ERR ...    S =    9 Omega = +15.999244243743 eV  lamdba = +77.50 nm <FT> = +23.1690 <K_x> = +2.1906 <K_d> = -9.3603
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8984 dy = -0.8752 dz = +0.5824 |d|^2 = +1.9124 f = +0.7496
T00 ERR ...            HOMO-2   -> LUMO+1    : 60.1%
T00 ERR ...
T00 ERR ...    S =   10 Omega = +16.031663154123 eV  lamdba = +77.35 nm <FT> = +23.2247 <K_x> = +2.2789 <K_d> = -9.4719
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4318 dy = -1.0760 dz = -0.8374 |d|^2 = +2.0455 f = +0.8034
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:9 BSE calculation took 0.0065 seconds.
T00 ERR ... 2026-10-22 19:0:9 End of GWBSE: memory in use 0.1325 GB, peak 0.1325 GB
T00 ERR ... 2026-10-22 19:0:9 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-10-22 19:0:9 Evaluating polarregion 1
T00 ERR ... 2026-10-22 19:0:9 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-10-22 19:0:10 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-10-22 19:0:10 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-10-22 19:0:10 CG: #iterations: 4, estimated error: 2.6e-05
T00 ERR ...   Total static energy [hrt]= 0.0009102654542
T00 ERR ...   Total polar energy [hrt]= 0.0007904065053
T00 ERR ...  Total energy [hrt]= 0.001700671959
T00 ERR ... 2026-10-22 19:0:10 Evaluating staticregion 2
T00 ERR ... 2026-10-22 19:0:10 Writing checkpoint to checkpoint_iter_5.hdf5
T00 ERR ...  Region:qmregion 0 is not converged deltaE=-7.131992488e-05 RMS Dmat=0.0006722644583 MaxDmat=0.002542319348 (orthonormal basis; AO basis: RMS 0.00277905 Max 0.0156994)
T00 ERR ... 2026-10-22 19:0:10 Region:polarregion 1 is converged deltaE=2.812260313e-05
T00 ERR ... 2026-10-22 19:0:10 --Total Energy all regions -39.73209615
T00 ERR ... 2026-10-22 19:0:10 --Inter Region SCF Iteration 6 of 50
T00 ERR ... 2026-10-22 19:0:10 Evaluating qmregion 0
T00 ERR ... 2026-10-22 19:0:10 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-10-22 19:0:10 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-10-22 19:0:10 Using 2 threads
T00 ERR ... 2026-10-22 19:0:10 Using native Eigen implementation, no BLAS overload
T00 ERR ...  Molecule Coordinates [A]
T00 ERR ...   C   +30.3000 +1.2704 +5.5205
T00 ERR ...   H   +31.2392 +1.4802 +6.0301
T00 ERR ...   H   +30.4910 +0.6554 +4.6433
T00 ERR ...   H   +29.8500 +2.2100 +5.2100
T00 ERR ...   H   +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-10-22 19:0:10 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-10-22 19:0:10 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-10-22 19:0:10 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-10-22 19:0:10 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-10-22 19:0:10 Removed 0 basisfunction from inverse overlap matrix (threshold 1e-08)
T00 ERR ... 2026-10-22 19:0:10 Convergence Options:
T00 ERR ...              Delta E [Ha]: 1e-07
T00 ERR ...              DIIS max error: 1e-07
T00 ERR ...              DIIS histlength: 20
T00 ERR ...              ADIIS start: 0.8
T00 ERR ...              DIIS start: 0.002
T00 ERR ...              Deleting oldest element from DIIS hist
T00 ERR ...              Levelshift[Ha]: 0
T00 ERR ...              Levelshift end: 0.2
T00 ERR ...              Mixing Parameter alpha: 0.7
T00 ERR ...              Mixing end: 0.8
T00 ERR ...              Second-order (TRAH) steps: auto
T00 ERR ...              Energy reset [Ha]: 1
T00 ERR ... 2026-10-22 19:0:10 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-10-22 19:0:10 DFT dimensions: 17 basis functions, 2 threads
T00 ERR ... 2026-10-22 19:0:10 RI: 104 aux functions (0 removed from the metric); stored 3c tensor 0.000119 GB (100% of the pairs at ri_pair_threshold 1e-10); J/K scratch up to about 1.72e-05 GB
T00 ERR ... 2026-10-22 19:0:10 Resident memory after setup: 0.123 GB
T00 ERR ... 2026-10-22 19:0:10 Starting from the orbitals of the previous QM/MM iteration
T00 ERR ... 2026-10-22 19:0:10 Constructed independent particle hamiltonian
T00 ERR ... 2026-10-22 19:0:10 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-10-22 19:0:10 1350 External sites
T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0089 +0.0009 -0.0060
T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0093 +0.0026 -0.0000
T00 ERR ...   H   +65.3194 +7.4736 +9.6186   +0.0822   +0.0038 -0.0009 -0.0023
T00 ERR ...   H   +63.1170 +9.8077 +10.6203   +0.0817   +0.0015 +0.0013 +0.0010
T00 ERR ...   H   +64.7422 +7.9557 +12.9068   +0.0819   +0.0043 +0.0033 -0.0007
T00 ERR ...   C   +63.9128 -0.3996 +22.8673   -0.3282   -0.0029 +0.0015 +0.0051
T00 ERR ...   H   +63.0449 -1.1731 +21.1692   +0.0824   -0.0001 -0.0006 +0.0015
T00 ERR ...   H   +62.7676 +1.1530 +23.5795   +0.0822   -0.0015 +0.0049 +0.0022
T00 ERR ...   H   +64.0430 -1.8922 +24.2830   +0.0817   +0.0010 -0.0003 -0.0009
T00 ERR ...   H   +65.8004 +0.2810 +22.4122   +0.0819   -0.0036 -0.0009 +0.0017
T00 ERR ...   C   +61.7182 -0.4374 -3.3115   -0.3282   -0.0001 -0.0018 +0.0010
T00 ERR ...   H   +60.6600 -1.0798 -4.9554   +0.0824   +0.0011 +0.0014 +0.0012
T00 ERR ...   H   +63.3309 +0.6815 -3.9252   +0.0822   -0.0014 -0.0019 -0.0005
T00 ERR ...   H   +62.3800 -2.0623 -2.2148   +0.0817   +0.0010 -0.0019 +0.0013
T00 ERR ...   H   +60.5092 +0.7345 -2.1392   +0.0819   -0.0027 -0.0035 -0.0018
T00 ERR ...   C   +62.0402 +12.7739 +4.5175   -0.3282   +0.0027 +0.0004 +0.0017
T00 ERR ...   H   +60.1049 +13.3052 +4.0622   +0.0824   +0.0002 -0.0013 -0.0010
T00 ERR ...   H   +62.0812 +11.8167 +6.3372   +0.0822   +0.0006 -0.0022 -0.0015
T00 ERR ...   H   +63.2115 +14.4753 +4.6109   +0.0817   +0.0028 +0.0022 +0.0014
T00 ERR ...   H   +62.7769 +11.5084 +3.0803   +0.0819   -0.0003 -0.0009 +0.0006
T00 ERR ...   C   +60.6789 +14.3239 +12.6808   -0.3282   -0.0019 +0.0028 +0.0014
T00 ERR ...   H   +61.0756 +13.9461 +10.6972   +0.0824   -0.0038 +0.0039 -0.0004
T00 ERR ...   H   +61.0224 +16.3108 +13.0851   +0.0822   -0.0001 +0.0006 +0.0033
T00 ERR ...   H   +58.7327 +13.8328 +13.0580   +0.0817   +0.0007 -0.0002 +0.0003
T00 ERR ...   H   +61.9074 +13.1525 +13.8517   +0.0819   -0.0006 -0.0006 +0.0035
T00 ERR ...   C   +68.7870 +4.1961 +17.9521   -0.3282   +0.0049 +0.0003 +0.0063
T00 ERR ...   H   +68.2015 +2.4962 +18.9532   +0.0824   +0.0001 -0.0005 -0.0013
T00 ERR ...   H   +67.2445 +4.8625 +16.7665   +0.0822   +0.0015 -0.0030 +0.0028
T00 ERR ...   H   +70.4303 +3.7606 +16.7997   +0.0817   -0.0007 +0.0010 +0.0004
T00 ERR ...   H   +69.2964 +5.6503 +19.3130   +0.0819   +0.0010 +0.0009 +0.0055
T00 ERR ...   C   +54.0832 +4.4983 +27.1938   -0.3282   -0.0006 -0.0025 -0.0012
T00 ERR ...   H   +53.5372 +6.4564 +27.5139   +0.0824   -0.0012 -0.0015 +0.0002
T00 ERR ...   H   +52.9768 +3.2670 +28.4141   +0.0822   -0.0007 -0.0015 +0.0003
T00 ERR ...   H   +53.7249 +4.0062 +25.2278   +0.0817   +0.0021 -0.0009 +0.0002
T00 ERR ...   H   +56.0682 +4.2330 +27.6278   +0.0819   -0.0032 +0.0014 -0.0015
T00 ERR ...   C   +63.8174 +6.3112 -1.0788   -0.3282   -0.0007 -0.0004 -0.0003
T00 ERR ...   H   +65.2393 +6.4796 +0.3993   +0.0824   -0.0003 -0.0010 +0.0014
T00 ERR ...   H   +62.4364 +4.8836 -0.5459   +0.0822   +0.0021 +0.0009 -0.0007
T00 ERR ...   H   +64.7422 +5.7637 -2.8384   +0.0817   -0.0005 +0.0027 +0.0002
T00 ERR ...   H   +62.8903 +8.1258 -1.3455   +0.0819   -0.0006 -0.0016 -0.0037
T00 ERR ...   C   +64.1752 +19.2751 +7.8615   -0.3282   +0.0049 -0.0001 +0.0006
T00 ERR ...   H   +62.9276 +19.0860 +6.2359   +0.0824   -0.0011 +0.0004 +0.0021
T00 ERR ...   H   +63.4396 +18.1623 +9.4267   +0.0822   +0.0013 -0.0002 -0.0003
T00 ERR ...   H   +66.0461 +18.6138 +7.3699   +0.0817   +0.0012 -0.0009 -0.0001
T00 ERR ...   H   +64.2509 +21.2405 +8.4282   +0.0819   +0.0017 +0.0008 -0.0004
T00 ERR ...   C   +61.3975 +17.7254 +18.4625   -0.3282   +0.0021 -0.0003 +0.0025
T00 ERR ...   H   +60.9990 +19.0346 +16.9256   +0.0824   -0.0004 +0.0012 +0.0002
T00 ERR ...   H   +61.0958 +18.6680 +20.2653   +0.0822   +0.0001 +0.0000 +0.0003
T00 ERR ...   H   +60.1502 +16.1005 +18.3303   +0.0817   +0.0028 +0.0005 -0.0006
T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014
T00 ERR ...               ... (1300 sites not displayed)

T00 ERR ... 2026-10-22 19:0:10 Filled DFT external multipole potential matrix
T00 ERR ... 2026-10-22 19:0:10 Nuclei-external site interaction energy 0.00903592104
T00 ERR ... 2026-10-22 19:0:10 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-10-22 19:0:10 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-10-22 19:0:10 Reading guess from orbitals object/file
T00 ERR ... 2026-10-22 19:0:10 STARTING SCF cycle
T00 ERR ...  --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:10 Iteration 1 of 100
T00 ERR ... 2026-10-22 19:0:10 Total Energy -40.2423929619
T00 ERR ... 2026-10-22 19:0:10 DIIs error 3.61289239803e-05
T00 ERR ... 2026-10-22 19:0:10 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:10 Iteration 2 of 100
T00 ERR ... 2026-10-22 19:0:10 Total Energy -40.2423929742
T00 ERR ... 2026-10-22 19:0:10 DIIs error 1.30753889573e-05
T00 ERR ... 2026-10-22 19:0:10 Delta Etot -1.23049943568e-08
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:10 Iteration 3 of 100
T00 ERR ... 2026-10-22 19:0:10 Total Energy -40.2423929748
T00 ERR ... 2026-10-22 19:0:10 DIIs error 8.51327043133e-07
T00 ERR ... 2026-10-22 19:0:10 Delta Etot -5.6111559843e-10
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:10 Iteration 4 of 100
T00 ERR ... 2026-10-22 19:0:10 Total Energy -40.2423929748
T00 ERR ... 2026-10-22 19:0:10 DIIs error 6.02355564703e-08
T00 ERR ... 2026-10-22 19:0:10 Delta Etot -5.00222085975e-12
T00 ERR ... 2026-10-22 19:0:10 Total Energy has converged to -5.00222086e-12[Ha] after 4 iterations. DIIS error is converged up to 6.02355565e-08
T00 ERR ... 2026-10-22 19:0:10 Final Single Point Energy -40.2423929748 Ha
T00 ERR ... 2026-10-22 19:0:10 Final Local Exc contribution -5.18429669348 Ha
T00 ERR ... 2026-10-22 19:0:10 Final Non Local Ex contribution -1.63926631284 Ha
T00 ERR ...   Orbital energies:
T00 ERR ...   index occupation energy(Hartree)
T00 ERR ...      0      2   -10.1479522963
T00 ERR ...      1      2   -0.7122302132
T00 ERR ...      2      2   -0.4030198536
T00 ERR ...      3      2   -0.4013623151
T00 ERR ...      4      2   -0.3991157375
T00 ERR ...      5      0   +0.1607337134
T00 ERR ...      6      0   +0.2030333114
T00 ERR ...      7      0   +0.2081257859
T00 ERR ...      8      0   +0.2102830205
T00 ERR ...      9      0   +0.7241112095
T00 ERR ...     10      0   +0.7253272859
T00 ERR ...     11      0   +0.7278543446
T00 ERR ...     12      0   +1.0556265778
T00 ERR ...     13      0   +1.0854166472
T00 ERR ...     14      0   +1.0903917640
T00 ERR ...     15      0   +1.0921182119
T00 ERR ...     16      0   +1.7121039178
T00 ERR ... 2026-10-22 19:0:10 Electric Dipole is[e*bohr]:
                 dx=0.0189308491368
                 dy=0.0352956416294
                 dz=-0.0142148675224
T00 ERR ...  DFT timing summary (wall clock)
T00 ERR ...    part                                     calls    time [s]   per call      %
T00 ERR ...    setup: overlap, S^-1/2                       1        0.00      0.000    0.1
T00 ERR ...    setup: RI metric V^-1/2                      1        0.00      0.001    0.5
T00 ERR ...    setup: RI 3c integrals                       1        0.00      0.001    0.4
T00 ERR ...    setup: one-electron H0                       1        0.00      0.000    0.1
T00 ERR ...    setup: external multipoles                   1        0.02      0.022    9.3
T00 ERR ...    setup: XC grid                               1        0.03      0.031   13.1
T00 ERR ...    Vxc                                          4        0.14      0.035   60.1
T00 ERR ...    J (RI)                                       4        0.00      0.000    0.0
T00 ERR ...    K (RI, from density matrix)                  1        0.00      0.000    0.0
T00 ERR ...    DIIS/ADIIS + diagonalisation                 4        0.00      0.000    0.2
T00 ERR ...    K (RI, from occupied MOs)                    3        0.00      0.000    0.1
T00 ERR ...    not itemised                                          0.04              15.9
T00 ERR ...    total                                                 0.23
T00 ERR ... 2026-10-22 19:0:10 Peak resident memory of this process so far: 0.123 GB
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-10-22 19:0:10 DFT calculation took 0.237 seconds.
T00 ERR ... 2026-10-22 19:0:10 RPA level range [0:16]
T00 ERR ... 2026-10-22 19:0:10 GW  level range [0:16]
T00 ERR ... 2026-10-22 19:0:10 BSE level range occ[0:4]  virt[5:16]
T00 ERR ...  BSE type: full
T00 ERR ... 2026-10-22 19:0:10 BSE Hamiltonian has size 120x120
T00 ERR ...  BSE without Hqp offdiagonal elements
T00 ERR ...  Running GW as: G0W0
T00 ERR ...  qp_sc_limit [Hartree]: 1e-06
T00 ERR ...  Tasks:
T00 ERR ...  GW
T00 ERR ...  singlets
T00 ERR ...  triplets
T00 ERR ...  Sigma integration: ppm
T00 ERR ...  eta: 0.001
T00 ERR ...  QP solver: grid
T00 ERR ...  QP full window half-width: 0.75
T00 ERR ...  QP dense spacing: 0.002
T00 ERR ...  QP adaptive shell width: 0.025
T00 ERR ...  QP adaptive shell count: 0
T00 ERR ...  QP root finder: brent
T00 ERR ... 2026-10-22 19:0:10 Using 2 threads
T00 ERR ... 2026-10-22 19:0:10 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-10-22 19:0:10 Molecule Coordinates [A]
T00 ERR ...     0    C   30.3000 1.2704 5.5205
T00 ERR ...     1    H   31.2392 1.4802 6.0301
T00 ERR ...     2    H   30.4910 0.6554 4.6433
T00 ERR ...     3    H   29.8500 2.2100 5.2100
T00 ERR ...     4    H   29.6200 0.7500 6.2000
T00 ERR ... 2026-10-22 19:0:10 DFT data was created by xtp
T00 ERR ... 2026-10-22 19:0:10 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-10-22 19:0:10 Filled DFT Basis of size 17
T00 ERR ... 2026-10-22 19:0:10 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-10-22 19:0:10 Filled Auxbasis of size 104
T00 ERR ... 2026-10-22 19:0:10 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-10-22 19:0:10 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-10-22 19:0:10 After Mmn: memory in use 0.1325 GB, peak 0.1325 GB
T00 ERR ... 2026-10-22 19:0:10 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-10-22 19:0:10 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-10-22 19:0:10 Calculated exchange-correlation expectation values
T00 ERR ... 2026-10-22 19:0:10 Calculated Hartree exchange contribution
T00 ERR ... 2026-10-22 19:0:10 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... 2026-10-22 19:0:10 Building the screening; memory in use 0.1325 GB, peak 0.1325 GB
T00 ERR ... 2026-10-22 19:0:10 PPM modes with weight > 0: 53 of 104 (> 1e-3: 42, > 1e-2: 29)
T00 ERR ... 2026-10-22 19:0:10 Screening built; memory in use 0.1325 GB, peak 0.1325 GB
T00 ERR ... 2026-10-22 19:0:10 3 QP level(s) with two roots of comparable weight (second Z at least half the largest):
T00 ERR ...    Level =   13 chosen +1.180337 (Z = 0.237), other +1.258808 (Z = 0.214)
T00 ERR ...    Level =   14 chosen +1.185688 (Z = 0.249), other +1.262111 (Z = 0.219)
T00 ERR ...    Level =   15 chosen +1.187293 (Z = 0.254), other +1.264595 (Z = 0.225)
T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ...    DeltaHLGap = +0.215511 Hartree
T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
T00 ERR ...   Level =    1 DFT = -0.7122 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8241
T00 ERR ...   Level =    2 DFT = -0.4030 VXC = -0.3959 S-X = -0.5286 S-C = +0.0324 GWA = -0.5033
T00 ERR ...   Level =    3 DFT = -0.4014 VXC = -0.3967 S-X = -0.5297 S-C = +0.0328 GWA = -0.5016
T00 ERR ...   HOMO  =    4 DFT = -0.3991 VXC = -0.3970 S-X = -0.5300 S-C = +0.0329 GWA = -0.4993
T00 ERR ...   LUMO  =    5 DFT = +0.1607 VXC = -0.2418 S-X = -0.1018 S-C = -0.0246 GWA = +0.2761
T00 ERR ...   Level =    6 DFT = +0.2030 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3308
T00 ERR ...   Level =    7 DFT = +0.2081 VXC = -0.2612 S-X = -0.1097 S-C = -0.0239 GWA = +0.3357
T00 ERR ...   Level =    8 DFT = +0.2103 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3379
T00 ERR ...   Level =    9 DFT = +0.7241 VXC = -0.3183 S-X = -0.1082 S-C = -0.0635 GWA = +0.8706
T00 ERR ...   Level =   10 DFT = +0.7253 VXC = -0.3182 S-X = -0.1080 S-C = -0.0638 GWA = +0.8718
T00 ERR ...   Level =   11 DFT = +0.7279 VXC = -0.3177 S-X = -0.1073 S-C = -0.0643 GWA = +0.8740
T00 ERR ...   Level =   12 DFT = +1.0556 VXC = -0.4047 S-X = -0.1334 S-C = -0.0323 GWA = +1.2946
T00 ERR ...   Level =   13 DFT = +1.0854 VXC = -0.3963 S-X = -0.1274 S-C = -0.1740 GWA = +1.1803
T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1727 GWA = +1.1873
T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
T00 ERR ...  GW timing summary (wall clock)
T00 ERR ...    part                                     calls    time [s]   per call      %
T00 ERR ...    exchange Sigma_x                             1        0.00      0.000    2.1
T00 ERR ...    dress Mmn for the environment                1        0.00      0.000    0.0
T00 ERR ...    screening: epsilon (RPA)                     2        0.00      0.000    3.3
T00 ERR ...    screening: PPM eigensolver, inverse          1        0.00      0.001   29.7
T00 ERR ...    screening: rotate Mmn (PPM frame)            1        0.00      0.000    6.9
T00 ERR ...    screening: other                             1        0.00      0.000    0.1
T00 ERR ...    QP equations (Sigma_c diagonal)              2        0.00      0.001   39.8
T00 ERR ...    not itemised                                          0.00              18.2
T00 ERR ...    total                                                 0.00
T00 ERR ... 2026-10-22 19:0:10 Sigma_c off-diagonal (136 pairs) took 0.000146 s
T00 ERR ... 2026-10-22 19:0:10 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-10-22 19:0:10 Full quasiparticle Hamiltonian
T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ...   Level =    0 PQP = -10.550599 DQP = -10.550784
T00 ERR ...   Level =    1 PQP = -0.824116 DQP = -0.824560
T00 ERR ...   Level =    2 PQP = -0.503310 DQP = -0.503585
T00 ERR ...   Level =    3 PQP = -0.501562 DQP = -0.501769
T00 ERR ...   HOMO  =    4 PQP = -0.499257 DQP = -0.499449
T00 ERR ...   LUMO  =    5 PQP = +0.276103 DQP = +0.267910
T00 ERR ...   Level =    6 PQP = +0.330804 DQP = +0.328922
T00 ERR ...   Level =    7 PQP = +0.335742 DQP = +0.334308
T00 ERR ...   Level =    8 PQP = +0.337923 DQP = +0.336512
T00 ERR ...   Level =    9 PQP = +0.870619 DQP = +0.868935
T00 ERR ...   Level =   10 PQP = +0.871773 DQP = +0.869906
T00 ERR ...   Level =   11 PQP = +0.873961 DQP = +0.871693
T00 ERR ...   Level =   12 PQP = +1.294592 DQP = +1.183208
T00 ERR ...   Level =   13 PQP = +1.180337 DQP = +1.189581
T00 ERR ...   Level =   14 PQP = +1.185688 DQP = +1.191524
T00 ERR ...   Level =   15 PQP = +1.187293 DQP = +1.289808
T00 ERR ...   Level =   16 PQP = +1.933789 DQP = +1.947620
T00 ERR ... 2026-10-22 19:0:10 Diagonalized QP Hamiltonian
T00 ERR ... 2026-10-22 19:0:10 GW calculation took 0.067 seconds.
T00 ERR ... 2026-10-22 19:0:10 BSE screening at 0 Ha: screening: epsilon (RPA) 0.00 s, eigensolver 0.00 s, rotation 0.00 s
T00 ERR ... 2026-10-22 19:0:10 BSE direct terms (lower triangle, 2.88e-05 GB each): Hd kept; Hd2 kept; no --memory given, 4 GB for optional buffers
T00 ERR ... 2026-10-22 19:0:10 Setup Full triplet hamiltonian
T00 ERR ... 2026-10-22 19:0:10 Full BSE (Hermitian form, 60 pairs, 10 roots, tolerance 0.0001)
T00 ERR ... 2026-10-22 19:0:10 iter   1  subspace    24  max residual 1.46e-01  converged    0/10  guard roots 5.58e-02
T00 ERR ... 2026-10-22 19:0:10 iter   2  subspace    48  max residual 1.10e-02  converged    0/10  guard roots 1.23e-03
T00 ERR ... 2026-10-22 19:0:10 iter   3  subspace    60  max residual 5.54e-14  converged   10/10  guard roots 3.27e-14
T00 ERR ... 2026-10-22 19:0:10 Full BSE done: 3 iterations, 60 vectors through A and B, 0.00182 s
T00 ERR ... 2026-10-22 19:0:10 Solved BSE for triplets
T00 ERR ...   ====== triplet energies (eV) ======
T00 ERR ...    T =    1 Omega = +11.591492700966 eV  lamdba = +106.98 nm <FT> = +22.7928 <K_d> = -11.2013
T00 ERR ...
T00 ERR ...    T =    2 Omega = +11.768030115560 eV  lamdba = +105.37 nm <FT> = +22.9496 <K_d> = -11.1816
T00 ERR ...
T00 ERR ...    T =    3 Omega = +11.826034070311 eV  lamdba = +104.85 nm <FT> = +22.4778 <K_d> = -10.6518
T00 ERR ...
T00 ERR ...    T =    4 Omega = +11.875387404036 eV  lamdba = +104.42 nm <FT> = +22.4537 <K_d> = -10.5783
T00 ERR ...
T00 ERR ...    T =    5 Omega = +13.657499208875 eV  lamdba = +90.79 nm <FT> = +22.2474 <K_d> = -8.5899
T00 ERR ...
T00 ERR ...    T =    6 Omega = +13.751520142446 eV  lamdba = +90.17 nm <FT> = +22.2960 <K_d> = -8.5444
T00 ERR ...
T00 ERR ...    T =    7 Omega = +13.942272745532 eV  lamdba = +88.94 nm <FT> = +22.3946 <K_d> = -8.4523
T00 ERR ...
T00 ERR ...    T =    8 Omega = +14.129963084478 eV  lamdba = +87.76 nm <FT> = +22.7319 <K_d> = -8.6019
T00 ERR ...            HOMO-0   -> LUMO+1    : 72.1%
T00 ERR ...
T00 ERR ...    T =    9 Omega = +14.226076188148 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6157
T00 ERR ...
T00 ERR ...    T =   10 Omega = +14.373922744103 eV  lamdba = +86.27 nm <FT> = +22.8653 <K_d> = -8.4914
T00 ERR ...            HOMO-2   -> LUMO+2    : 57.0%
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:10 BSE direct terms (lower triangle, 2.88e-05 GB each): Hd kept (reused); Hd2 kept (reused); no --memory given, 4 GB for optional buffers
T00 ERR ... 2026-10-22 19:0:10 Setup Full singlet hamiltonian
T00 ERR ... 2026-10-22 19:0:10 Full BSE (Hermitian form, 60 pairs, 10 roots, tolerance 0.0001)
T00 ERR ... 2026-10-22 19:0:10 iter   1  subspace    24  max residual 9.47e-02  converged    0/10  guard roots 2.41e-01
T00 ERR ... 2026-10-22 19:0:10 iter   2  subspace    48  max residual 4.32e-03  converged    0/10  guard roots 7.82e-03
T00 ERR ... 2026-10-22 19:0:10 iter   3  subspace    60  max residual 6.11e-14  converged   10/10  guard roots 3.16e-14
T00 ERR ... 2026-10-22 19:0:10 Full BSE done: 3 iterations, 60 vectors through A and B, 0.00173 s
T00 ERR ... 2026-10-22 19:0:10 Solved BSE for singlets
T00 ERR ...   ====== singlet energies (eV) ======
T00 ERR ...    S =    1 Omega = +13.838996037543 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9783 <K_d> = -8.3602
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5296 dy = -0.4112 dz = +0.3393 |d|^2 = +0.5647 f = +0.1914
T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%
T00 ERR ...
T00 ERR ...    S =    2 Omega = +13.900464406361 eV  lamdba = +89.21 nm <FT> = +21.2941 <K_x> = +1.0297 <K_d> = -8.4233
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1928 dy = -0.6255 dz = -0.4736 |d|^2 = +0.6527 f = +0.2223
T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%
T00 ERR ...
T00 ERR ...    S =    3 Omega = +13.965889375332 eV  lamdba = +88.79 nm <FT> = +21.3569 <K_x> = +1.1850 <K_d> = -8.5760
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6223 dy = +0.3167 dz = -0.6422 |d|^2 = +0.9000 f = +0.3079
T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%
T00 ERR ...
T00 ERR ...    S =    4 Omega = +14.551478073435 eV  lamdba = +85.21 nm <FT> = +22.7171 <K_x> = +0.3380 <K_d> = -8.5036
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1697 dy = +0.0692 dz = -0.0428 |d|^2 = +0.0354 f = +0.0126
T00 ERR ...            HOMO-0   -> LUMO+1    : 76.9%
T00 ERR ...
T00 ERR ...    S =    5 Omega = +14.601200844518 eV  lamdba = +84.92 nm <FT> = +22.7828 <K_x> = +0.3222 <K_d> = -8.5039
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0464 dy = -0.1282 dz = -0.2143 |d|^2 = +0.0645 f = +0.0231
T00 ERR ...            HOMO-1   -> LUMO+1    : 60.4%
T00 ERR ...
T00 ERR ...    S =    6 Omega = +14.637134427708 eV  lamdba = +84.72 nm <FT> = +22.8477 <K_x> = +0.2779 <K_d> = -8.4884
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1203 dy = -0.0264 dz = +0.0831 |d|^2 = +0.0221 f = +0.0079
T00 ERR ...            HOMO-0   -> LUMO+2    : 55.7%
T00 ERR ...
T00 ERR ...    S =    7 Omega = +14.990539281122 eV  lamdba = +82.72 nm <FT> = +22.8541 <K_x> = +0.7066 <K_d> = -8.5702
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0542 dy = -0.0871 dz = -0.0605 |d|^2 = +0.0142 f = +0.0052
T00 ERR ...
T00 ERR ...    S =    8 Omega = +15.014412106359 eV  lamdba = +82.59 nm <FT> = +22.9062 <K_x> = +0.6675 <K_d> = -8.5592
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0191 dy = +0.0442 dz = -0.0311 |d|^2 = +0.0033 f = +0.0012
T00 ERR ...            HOMO-2   -> LUMO+3    : 70.3%
T00 ERR ...
T00 ERR ...    S =    9 Omega = +15.999122155348 eV  lamdba = +77.50 nm <FT> = +23.1686 <K_x> = +2.1895 <K_d> = -9.3589
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8960 dy = +0.8750 dz = -0.5852 |d|^2 = +1.9108 f = +0.7490
T00 ERR ...            HOMO-2   -> LUMO+1    : 60.3%
T00 ERR ...
T00 ERR ...    S =   10 Omega = +16.031757179518 eV  lamdba = +77.35 nm <FT> = +23.2249 <K_x> = +2.2794 <K_d> = -9.4725
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4369 dy = +1.0791 dz = +0.8312 |d|^2 = +2.0461 f = +0.8037
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:10 BSE calculation took 0.006 seconds.
T00 ERR ... 2026-10-22 19:0:10 End of GWBSE: memory in use 0.1325 GB, peak 0.1325 GB
T00 ERR ... 2026-10-22 19:0:10 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-10-22 19:0:10 Evaluating polarregion 1
T00 ERR ... 2026-10-22 19:0:10 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-10-22 19:0:10 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-10-22 19:0:10 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-10-22 19:0:10 CG: #iterations: 3, estimated error: 3.81e-05
T00 ERR ...   Total static energy [hrt]= 0.0009102654542
T00 ERR ...   Total polar energy [hrt]= 0.0008035289685
T00 ERR ...  Total energy [hrt]= 0.001713794423
T00 ERR ... 2026-10-22 19:0:10 Evaluating staticregion 2
T00 ERR ... 2026-10-22 19:0:10 Writing checkpoint to checkpoint_iter_6.hdf5
T00 ERR ...  Region:qmregion 0 is not converged deltaE=-2.242328446e-05 RMS Dmat=0.0003683218755 MaxDmat=0.001194063557 (orthonormal basis; AO basis: RMS 0.00128114 Max 0.00739787)
T00 ERR ... 2026-10-22 19:0:10 Region:polarregion 1 is converged deltaE=1.312246321e-05
T00 ERR ... 2026-10-22 19:0:10 --Total Energy all regions -39.73210545
T00 ERR ... 2026-10-22 19:0:10 --Inter Region SCF Iteration 7 of 50
T00 ERR ... 2026-10-22 19:0:10 Evaluating qmregion 0
T00 ERR ... 2026-10-22 19:0:10 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-10-22 19:0:10 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-10-22 19:0:10 Using 2 threads
T00 ERR ... 2026-10-22 19:0:10 Using native Eigen implementation, no BLAS overload
T00 ERR ...  Molecule Coordinates [A]
T00 ERR ...   C   +30.3000 +1.2704 +5.5205
T00 ERR ...   H   +31.2392 +1.4802 +6.0301
T00 ERR ...   H   +30.4910 +0.6554 +4.6433
T00 ERR ...   H   +29.8500 +2.2100 +5.2100
T00 ERR ...   H   +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-10-22 19:0:10 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-10-22 19:0:10 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-10-22 19:0:10 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-10-22 19:0:10 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-10-22 19:0:10 Removed 0 basisfunction from inverse overlap matrix (threshold 1e-08)
T00 ERR ... 2026-10-22 19:0:10 Convergence Options:
T00 ERR ...              Delta E [Ha]: 1e-07
T00 ERR ...              DIIS max error: 1e-07
T00 ERR ...              DIIS histlength: 20
T00 ERR ...              ADIIS start: 0.8
T00 ERR ...              DIIS start: 0.002
T00 ERR ...              Deleting oldest element from DIIS hist
T00 ERR ...              Levelshift[Ha]: 0
T00 ERR ...              Levelshift end: 0.2
T00 ERR ...              Mixing Parameter alpha: 0.7
T00 ERR ...              Mixing end: 0.8
T00 ERR ...              Second-order (TRAH) steps: auto
T00 ERR ...              Energy reset [Ha]: 1
T00 ERR ... 2026-10-22 19:0:10 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-10-22 19:0:10 DFT dimensions: 17 basis functions, 2 threads
T00 ERR ... 2026-10-22 19:0:10 RI: 104 aux functions (0 removed from the metric); stored 3c tensor 0.000119 GB (100% of the pairs at ri_pair_threshold 1e-10); J/K scratch up to about 1.72e-05 GB
T00 ERR ... 2026-10-22 19:0:10 Resident memory after setup: 0.123 GB
T00 ERR ... 2026-10-22 19:0:10 Starting from the orbitals of the previous QM/MM iteration
T00 ERR ... 2026-10-22 19:0:10 Constructed independent particle hamiltonian
T00 ERR ... 2026-10-22 19:0:10 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-10-22 19:0:10 1350 External sites
T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0089 +0.0010 -0.0060
T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0028 -0.0001
T00 ERR ...   H   +65.3194 +7.4736 +9.6186   +0.0822   +0.0038 -0.0009 -0.0023
T00 ERR ...   H   +63.1170 +9.8077 +10.6203   +0.0817   +0.0015 +0.0013 +0.0010
T00 ERR ...   H   +64.7422 +7.9557 +12.9068   +0.0819   +0.0043 +0.0033 -0.0007
T00 ERR ...   C   +63.9128 -0.3996 +22.8673   -0.3282   -0.0029 +0.0015 +0.0052
T00 ERR ...   H   +63.0449 -1.1731 +21.1692   +0.0824   -0.0001 -0.0006 +0.0015
T00 ERR ...   H   +62.7676 +1.1530 +23.5795   +0.0822   -0.0015 +0.0049 +0.0022
T00 ERR ...   H   +64.0430 -1.8922 +24.2830   +0.0817   +0.0010 -0.0003 -0.0009
T00 ERR ...   H   +65.8004 +0.2810 +22.4122   +0.0819   -0.0036 -0.0009 +0.0017
T00 ERR ...   C   +61.7182 -0.4374 -3.3115   -0.3282   -0.0001 -0.0018 +0.0010
T00 ERR ...   H   +60.6600 -1.0798 -4.9554   +0.0824   +0.0011 +0.0014 +0.0012
T00 ERR ...   H   +63.3309 +0.6815 -3.9252   +0.0822   -0.0014 -0.0019 -0.0005
T00 ERR ...   H   +62.3800 -2.0623 -2.2148   +0.0817   +0.0010 -0.0019 +0.0013
T00 ERR ...   H   +60.5092 +0.7345 -2.1392   +0.0819   -0.0027 -0.0035 -0.0019
T00 ERR ...   C   +62.0402 +12.7739 +4.5175   -0.3282   +0.0027 +0.0004 +0.0017
T00 ERR ...   H   +60.1049 +13.3052 +4.0622   +0.0824   +0.0002 -0.0013 -0.0010
T00 ERR ...   H   +62.0812 +11.8167 +6.3372   +0.0822   +0.0006 -0.0022 -0.0015
T00 ERR ...   H   +63.2115 +14.4753 +4.6109   +0.0817   +0.0028 +0.0022 +0.0014
T00 ERR ...   H   +62.7769 +11.5084 +3.0803   +0.0819   -0.0003 -0.0009 +0.0006
T00 ERR ...   C   +60.6789 +14.3239 +12.6808   -0.3282   -0.0019 +0.0028 +0.0015
T00 ERR ...   H   +61.0756 +13.9461 +10.6972   +0.0824   -0.0038 +0.0039 -0.0004
T00 ERR ...   H   +61.0224 +16.3108 +13.0851   +0.0822   -0.0001 +0.0006 +0.0033
T00 ERR ...   H   +58.7327 +13.8328 +13.0580   +0.0817   +0.0007 -0.0002 +0.0003
T00 ERR ...   H   +61.9074 +13.1525 +13.8517   +0.0819   -0.0006 -0.0006 +0.0035
T00 ERR ...   C   +68.7870 +4.1961 +17.9521   -0.3282   +0.0049 +0.0003 +0.0063
T00 ERR ...   H   +68.2015 +2.4962 +18.9532   +0.0824   +0.0001 -0.0005 -0.0013
T00 ERR ...   H   +67.2445 +4.8625 +16.7665   +0.0822   +0.0015 -0.0030 +0.0028
T00 ERR ...   H   +70.4303 +3.7606 +16.7997   +0.0817   -0.0007 +0.0010 +0.0004
T00 ERR ...   H   +69.2964 +5.6503 +19.3130   +0.0819   +0.0011 +0.0009 +0.0055
T00 ERR ...   C   +54.0832 +4.4983 +27.1938   -0.3282   -0.0007 -0.0025 -0.0012
T00 ERR ...   H   +53.5372 +6.4564 +27.5139   +0.0824   -0.0012 -0.0015 +0.0002
T00 ERR ...   H   +52.9768 +3.2670 +28.4141   +0.0822   -0.0007 -0.0015 +0.0003
T00 ERR ...   H   +53.7249 +4.0062 +25.2278   +0.0817   +0.0021 -0.0009 +0.0002
T00 ERR ...   H   +56.0682 +4.2330 +27.6278   +0.0819   -0.0032 +0.0014 -0.0015
T00 ERR ...   C   +63.8174 +6.3112 -1.0788   -0.3282   -0.0007 -0.0004 -0.0003
T00 ERR ...   H   +65.2393 +6.4796 +0.3993   +0.0824   -0.0003 -0.0010 +0.0014
T00 ERR ...   H   +62.4364 +4.8836 -0.5459   +0.0822   +0.0020 +0.0009 -0.0007
T00 ERR ...   H   +64.7422 +5.7637 -2.8384   +0.0817   -0.0005 +0.0027 +0.0002
T00 ERR ...   H   +62.8903 +8.1258 -1.3455   +0.0819   -0.0006 -0.0016 -0.0037
T00 ERR ...   C   +64.1752 +19.2751 +7.8615   -0.3282   +0.0049 -0.0000 +0.0006
T00 ERR ...   H   +62.9276 +19.0860 +6.2359   +0.0824   -0.0011 +0.0004 +0.0021
T00 ERR ...   H   +63.4396 +18.1623 +9.4267   +0.0822   +0.0013 -0.0002 -0.0003
T00 ERR ...   H   +66.0461 +18.6138 +7.3699   +0.0817   +0.0012 -0.0009 -0.0001
T00 ERR ...   H   +64.2509 +21.2405 +8.4282   +0.0819   +0.0017 +0.0008 -0.0004
T00 ERR ...   C   +61.3975 +17.7254 +18.4625   -0.3282   +0.0021 -0.0003 +0.0025
T00 ERR ...   H   +60.9990 +19.0346 +16.9256   +0.0824   -0.0004 +0.0012 +0.0002
T00 ERR ...   H   +61.0958 +18.6680 +20.2653   +0.0822   +0.0001 +0.0000 +0.0003
T00 ERR ...   H   +60.1502 +16.1005 +18.3303   +0.0817   +0.0028 +0.0005 -0.0006
T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014
T00 ERR ...               ... (1300 sites not displayed)

T00 ERR ... 2026-10-22 19:0:10 Filled DFT external multipole potential matrix
T00 ERR ... 2026-10-22 19:0:10 Nuclei-external site interaction energy 0.00901529871
T00 ERR ... 2026-10-22 19:0:10 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-10-22 19:0:10 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-10-22 19:0:10 Reading guess from orbitals object/file
T00 ERR ... 2026-10-22 19:0:10 STARTING SCF cycle
T00 ERR ...  --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:10 Iteration 1 of 100
T00 ERR ... 2026-10-22 19:0:11 Total Energy -40.2423936677
T00 ERR ... 2026-10-22 19:0:11 DIIs error 1.74527445392e-05
T00 ERR ... 2026-10-22 19:0:11 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:11 Iteration 2 of 100
T00 ERR ... 2026-10-22 19:0:11 Total Energy -40.2423936705
T00 ERR ... 2026-10-22 19:0:11 DIIs error 6.14293620155e-06
T00 ERR ... 2026-10-22 19:0:11 Delta Etot -2.84622103663e-09
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:11 Iteration 3 of 100
T00 ERR ... 2026-10-22 19:0:11 Total Energy -40.2423936706
T00 ERR ... 2026-10-22 19:0:11 DIIs error 4.12658842313e-07
T00 ERR ... 2026-10-22 19:0:11 Delta Etot -1.29602995003e-10
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:11 Iteration 4 of 100
T00 ERR ... 2026-10-22 19:0:11 Total Energy -40.2423936706
T00 ERR ... 2026-10-22 19:0:11 DIIs error 5.64704454546e-08
T00 ERR ... 2026-10-22 19:0:11 Delta Etot -1.172395514e-12
T00 ERR ... 2026-10-22 19:0:11 Total Energy has converged to -1.17239551e-12[Ha] after 4 iterations. DIIS error is converged up to 5.64704455e-08
T00 ERR ... 2026-10-22 19:0:11 Final Single Point Energy -40.2423936706 Ha
T00 ERR ... 2026-10-22 19:0:11 Final Local Exc contribution -5.18429663252 Ha
T00 ERR ... 2026-10-22 19:0:11 Final Non Local Ex contribution -1.63926629217 Ha
T00 ERR ...   Orbital energies:
T00 ERR ...   index occupation energy(Hartree)
T00 ERR ...      0      2   -10.1479502826
T00 ERR ...      1      2   -0.7122282985
T00 ERR ...      2      2   -0.4030246613
T00 ERR ...      3      2   -0.4013556515
T00 ERR ...      4      2   -0.3991116711
T00 ERR ...      5      0   +0.1607320570
T00 ERR ...      6      0   +0.2030215712
T00 ERR ...      7      0   +0.2081446103
T00 ERR ...      8      0   +0.2102869342
T00 ERR ...      9      0   +0.7241134887
T00 ERR ...     10      0   +0.7253272802
T00 ERR ...     11      0   +0.7278577500
T00 ERR ...     12      0   +1.0556252854
T00 ERR ...     13      0   +1.0854074852
T00 ERR ...     14      0   +1.0904101411
T00 ERR ...     15      0   +1.0921190966
T00 ERR ...     16      0   +1.7121061319
T00 ERR ... 2026-10-22 19:0:11 Electric Dipole is[e*bohr]:
                 dx=0.0191838259423
                 dy=0.0353328419442
                 dz=-0.0142635753804
T00 ERR ...  DFT timing summary (wall clock)
T00 ERR ...    part                                     calls    time [s]   per call      %
T00 ERR ...    setup: overlap, S^-1/2                       1        0.00      0.000    0.1
T00 ERR ...    setup: RI metric V^-1/2                      1        0.00      0.001    0.6
T00 ERR ...    setup: RI 3c integrals                       1        0.00      0.001    0.4
T00 ERR ...    setup: one-electron H0                       1        0.00      0.000    0.1
T00 ERR ...    setup: external multipoles                   1        0.02      0.022    9.6
T00 ERR ...    setup: XC grid                               1        0.03      0.027   11.8
T00 ERR ...    Vxc                                          4        0.14      0.035   61.4
T00 ERR ...    J (RI)                                       4        0.00      0.000    0.0
T00 ERR ...    K (RI, from density matrix)                  1        0.00      0.000    0.0
T00 ERR ...    DIIS/ADIIS + diagonalisation                 4        0.00      0.000    0.2
T00 ERR ...    K (RI, from occupied MOs)                    3        0.00      0.000    0.1
T00 ERR ...    not itemised                                          0.04              15.4
T00 ERR ...    total                                                 0.23
T00 ERR ... 2026-10-22 19:0:11 Peak resident memory of this process so far: 0.123 GB
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-10-22 19:0:11 DFT calculation took 0.233 seconds.
T00 ERR ... 2026-10-22 19:0:11 RPA level range [0:16]
T00 ERR ... 2026-10-22 19:0:11 GW  level range [0:16]
T00 ERR ... 2026-10-22 19:0:11 BSE level range occ[0:4]  virt[5:16]
T00 ERR ...  BSE type: full
T00 ERR ... 2026-10-22 19:0:11 BSE Hamiltonian has size 120x120
T00 ERR ...  BSE without Hqp offdiagonal elements
T00 ERR ...  Running GW as: G0W0
T00 ERR ...  qp_sc_limit [Hartree]: 1e-06
T00 ERR ...  Tasks:
T00 ERR ...  GW
T00 ERR ...  singlets
T00 ERR ...  triplets
T00 ERR ...  Sigma integration: ppm
T00 ERR ...  eta: 0.001
T00 ERR ...  QP solver: grid
T00 ERR ...  QP full window half-width: 0.75
T00 ERR ...  QP dense spacing: 0.002
T00 ERR ...  QP adaptive shell width: 0.025
T00 ERR ...  QP adaptive shell count: 0
T00 ERR ...  QP root finder: brent
T00 ERR ... 2026-10-22 19:0:11 Using 2 threads
T00 ERR ... 2026-10-22 19:0:11 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-10-22 19:0:11 Molecule Coordinates [A]
T00 ERR ...     0    C   30.3000 1.2704 5.5205
T00 ERR ...     1    H   31.2392 1.4802 6.0301
T00 ERR ...     2    H   30.4910 0.6554 4.6433
T00 ERR ...     3    H   29.8500 2.2100 5.2100
T00 ERR ...     4    H   29.6200 0.7500 6.2000
T00 ERR ... 2026-10-22 19:0:11 DFT data was created by xtp
T00 ERR ... 2026-10-22 19:0:11 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-10-22 19:0:11 Filled DFT Basis of size 17
T00 ERR ... 2026-10-22 19:0:11 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-10-22 19:0:11 Filled Auxbasis of size 104
T00 ERR ... 2026-10-22 19:0:11 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-10-22 19:0:11 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-10-22 19:0:11 After Mmn: memory in use 0.1325 GB, peak 0.1325 GB
T00 ERR ... 2026-10-22 19:0:11 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-10-22 19:0:11 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-10-22 19:0:11 Calculated exchange-correlation expectation values
T00 ERR ... 2026-10-22 19:0:11 Calculated Hartree exchange contribution
T00 ERR ... 2026-10-22 19:0:11 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... 2026-10-22 19:0:11 Building the screening; memory in use 0.1325 GB, peak 0.1325 GB
T00 ERR ... 2026-10-22 19:0:11 PPM modes with weight > 0: 53 of 104 (> 1e-3: 42, > 1e-2: 29)
T00 ERR ... 2026-10-22 19:0:11 Screening built; memory in use 0.1325 GB, peak 0.1325 GB
T00 ERR ... 2026-10-22 19:0:11 3 QP level(s) with two roots of comparable weight (second Z at least half the largest):
T00 ERR ...    Level =   13 chosen +1.180317 (Z = 0.236), other +1.258816 (Z = 0.214)
T00 ERR ...    Level =   14 chosen +1.185705 (Z = 0.249), other +1.262140 (Z = 0.219)
T00 ERR ...    Level =   15 chosen +1.187299 (Z = 0.255), other +1.264596 (Z = 0.225)
T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ...    DeltaHLGap = +0.215513 Hartree
T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
T00 ERR ...   Level =    1 DFT = -0.7122 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8241
T00 ERR ...   Level =    2 DFT = -0.4030 VXC = -0.3959 S-X = -0.5286 S-C = +0.0324 GWA = -0.5033
T00 ERR ...   Level =    3 DFT = -0.4014 VXC = -0.3967 S-X = -0.5298 S-C = +0.0328 GWA = -0.5016
T00 ERR ...   HOMO  =    4 DFT = -0.3991 VXC = -0.3970 S-X = -0.5300 S-C = +0.0329 GWA = -0.4993
T00 ERR ...   LUMO  =    5 DFT = +0.1607 VXC = -0.2418 S-X = -0.1018 S-C = -0.0246 GWA = +0.2761
T00 ERR ...   Level =    6 DFT = +0.2030 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3308
T00 ERR ...   Level =    7 DFT = +0.2081 VXC = -0.2612 S-X = -0.1097 S-C = -0.0239 GWA = +0.3358
T00 ERR ...   Level =    8 DFT = +0.2103 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3379
T00 ERR ...   Level =    9 DFT = +0.7241 VXC = -0.3183 S-X = -0.1082 S-C = -0.0636 GWA = +0.8706
T00 ERR ...   Level =   10 DFT = +0.7253 VXC = -0.3182 S-X = -0.1080 S-C = -0.0638 GWA = +0.8718
T00 ERR ...   Level =   11 DFT = +0.7279 VXC = -0.3177 S-X = -0.1073 S-C = -0.0643 GWA = +0.8740
T00 ERR ...   Level =   12 DFT = +1.0556 VXC = -0.4047 S-X = -0.1334 S-C = -0.0323 GWA = +1.2946
T00 ERR ...   Level =   13 DFT = +1.0854 VXC = -0.3963 S-X = -0.1274 S-C = -0.1740 GWA = +1.1803
T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873
T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
T00 ERR ...  GW timing summary (wall clock)
T00 ERR ...    part                                     calls    time [s]   per call      %
T00 ERR ...    exchange Sigma_x                             1        0.00      0.000    2.2
T00 ERR ...    dress Mmn for the environment                1        0.00      0.000    0.0
T00 ERR ...    screening: epsilon (RPA)                     2        0.00      0.000    3.4
T00 ERR ...    screening: PPM eigensolver, inverse          1        0.00      0.001   30.0
T00 ERR ...    screening: rotate Mmn (PPM frame)            1        0.00      0.000    7.1
T00 ERR ...    screening: other                             1        0.00      0.000    0.1
T00 ERR ...    QP equations (Sigma_c diagonal)              2        0.00      0.001   38.7
T00 ERR ...    not itemised                                          0.00              18.7
T00 ERR ...    total                                                 0.00
T00 ERR ... 2026-10-22 19:0:11 Sigma_c off-diagonal (136 pairs) took 0.000142 s
T00 ERR ... 2026-10-22 19:0:11 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-10-22 19:0:11 Full quasiparticle Hamiltonian
T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ...   Level =    0 PQP = -10.550597 DQP = -10.550782
T00 ERR ...   Level =    1 PQP = -0.824114 DQP = -0.824559
T00 ERR ...   Level =    2 PQP = -0.503315 DQP = -0.503591
T00 ERR ...   Level =    3 PQP = -0.501555 DQP = -0.501762
T00 ERR ...   HOMO  =    4 PQP = -0.499253 DQP = -0.499445
T00 ERR ...   LUMO  =    5 PQP = +0.276103 DQP = +0.267907
T00 ERR ...   Level =    6 PQP = +0.330792 DQP = +0.328907
T00 ERR ...   Level =    7 PQP = +0.335759 DQP = +0.334328
T00 ERR ...   Level =    8 PQP = +0.337927 DQP = +0.336519
T00 ERR ...   Level =    9 PQP = +0.870621 DQP = +0.868939
T00 ERR ...   Level =   10 PQP = +0.871774 DQP = +0.869910
T00 ERR ...   Level =   11 PQP = +0.873963 DQP = +0.871692
T00 ERR ...   Level =   12 PQP = +1.294586 DQP = +1.183189
T00 ERR ...   Level =   13 PQP = +1.180317 DQP = +1.189599
T00 ERR ...   Level =   14 PQP = +1.185705 DQP = +1.191520
T00 ERR ...   Level =   15 PQP = +1.187299 DQP = +1.289809
T00 ERR ...   Level =   16 PQP = +1.933791 DQP = +1.947621
T00 ERR ... 2026-10-22 19:0:11 Diagonalized QP Hamiltonian
T00 ERR ... 2026-10-22 19:0:11 GW calculation took 0.0655 seconds.
T00 ERR ... 2026-10-22 19:0:11 BSE screening at 0 Ha: screening: epsilon (RPA) 0.00 s, eigensolver 0.00 s, rotation 0.00 s
T00 ERR ... 2026-10-22 19:0:11 BSE direct terms (lower triangle, 2.88e-05 GB each): Hd kept; Hd2 kept; no --memory given, 4 GB for optional buffers
T00 ERR ... 2026-10-22 19:0:11 Setup Full triplet hamiltonian
T00 ERR ... 2026-10-22 19:0:11 Full BSE (Hermitian form, 60 pairs, 10 roots, tolerance 0.0001)
T00 ERR ... 2026-10-22 19:0:11 iter   1  subspace    24  max residual 1.46e-01  converged    0/10  guard roots 5.58e-02
T00 ERR ... 2026-10-22 19:0:11 iter   2  subspace    48  max residual 1.10e-02  converged    0/10  guard roots 1.23e-03
T00 ERR ... 2026-10-22 19:0:11 iter   3  subspace    60  max residual 4.21e-14  converged   10/10  guard roots 1.71e-14
T00 ERR ... 2026-10-22 19:0:11 Full BSE done: 3 iterations, 60 vectors through A and B, 0.00168 s
T00 ERR ... 2026-10-22 19:0:11 Solved BSE for triplets
T00 ERR ...   ====== triplet energies (eV) ======
T00 ERR ...    T =    1 Omega = +11.590846634164 eV  lamdba = +106.98 nm <FT> = +22.7909 <K_d> = -11.2001
T00 ERR ...
T00 ERR ...    T =    2 Omega = +11.768244470043 eV  lamdba = +105.37 nm <FT> = +22.9502 <K_d> = -11.1820
T00 ERR ...
T00 ERR ...    T =    3 Omega = +11.826634302493 eV  lamdba = +104.85 nm <FT> = +22.4811 <K_d> = -10.6545
T00 ERR ...
T00 ERR ...    T =    4 Omega = +11.875270405975 eV  lamdba = +104.42 nm <FT> = +22.4516 <K_d> = -10.5764
T00 ERR ...
T00 ERR ...    T =    5 Omega = +13.656996003303 eV  lamdba = +90.80 nm <FT> = +22.2472 <K_d> = -8.5902
T00 ERR ...
T00 ERR ...    T =    6 Omega = +13.750799450794 eV  lamdba = +90.18 nm <FT> = +22.2956 <K_d> = -8.5448
T00 ERR ...
T00 ERR ...    T =    7 Omega = +13.942862118955 eV  lamdba = +88.93 nm <FT> = +22.3950 <K_d> = -8.4521
T00 ERR ...
T00 ERR ...    T =    8 Omega = +14.129765343456 eV  lamdba = +87.76 nm <FT> = +22.7315 <K_d> = -8.6018
T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%
T00 ERR ...
T00 ERR ...    T =    9 Omega = +14.226251648133 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6155
T00 ERR ...
T00 ERR ...    T =   10 Omega = +14.374371349549 eV  lamdba = +86.26 nm <FT> = +22.8657 <K_d> = -8.4913
T00 ERR ...            HOMO-2   -> LUMO+2    : 56.5%
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:11 BSE direct terms (lower triangle, 2.88e-05 GB each): Hd kept (reused); Hd2 kept (reused); no --memory given, 4 GB for optional buffers
T00 ERR ... 2026-10-22 19:0:11 Setup Full singlet hamiltonian
T00 ERR ... 2026-10-22 19:0:11 Full BSE (Hermitian form, 60 pairs, 10 roots, tolerance 0.0001)
T00 ERR ... 2026-10-22 19:0:11 iter   1  subspace    24  max residual 9.47e-02  converged    0/10  guard roots 2.41e-01
T00 ERR ... 2026-10-22 19:0:11 iter   2  subspace    48  max residual 4.34e-03  converged    0/10  guard roots 7.84e-03
T00 ERR ... 2026-10-22 19:0:11 iter   3  subspace    60  max residual 4.46e-14  converged   10/10  guard roots 2.87e-14
T00 ERR ... 2026-10-22 19:0:11 Full BSE done: 3 iterations, 60 vectors through A and B, 0.00172 s
T00 ERR ... 2026-10-22 19:0:11 Solved BSE for singlets
T00 ERR ...   ====== singlet energies (eV) ======
T00 ERR ...    S =    1 Omega = +13.838731554653 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9779 <K_d> = -8.3600
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5300 dy = -0.4099 dz = +0.3395 |d|^2 = +0.5641 f = +0.1913
T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%
T00 ERR ...
T00 ERR ...    S =    2 Omega = +13.900153536449 eV  lamdba = +89.21 nm <FT> = +21.2940 <K_x> = +1.0291 <K_d> = -8.4229
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1909 dy = -0.6256 dz = -0.4733 |d|^2 = +0.6519 f = +0.2220
T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%
T00 ERR ...
T00 ERR ...    S =    3 Omega = +13.966094243605 eV  lamdba = +88.79 nm <FT> = +21.3571 <K_x> = +1.1856 <K_d> = -8.5766
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3181 dz = -0.6421 |d|^2 = +0.9008 f = +0.3082
T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%
T00 ERR ...
T00 ERR ...    S =    4 Omega = +14.551281461836 eV  lamdba = +85.22 nm <FT> = +22.7166 <K_x> = +0.3384 <K_d> = -8.5037
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1701 dy = +0.0698 dz = -0.0437 |d|^2 = +0.0357 f = +0.0127
T00 ERR ...            HOMO-0   -> LUMO+1    : 76.9%
T00 ERR ...
T00 ERR ...    S =    5 Omega = +14.601176847048 eV  lamdba = +84.92 nm <FT> = +22.7824 <K_x> = +0.3228 <K_d> = -8.5041
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0462 dy = -0.1290 dz = -0.2153 |d|^2 = +0.0651 f = +0.0233
T00 ERR ...            HOMO-1   -> LUMO+1    : 60.5%
T00 ERR ...
T00 ERR ...    S =    6 Omega = +14.637350426578 eV  lamdba = +84.71 nm <FT> = +22.8479 <K_x> = +0.2778 <K_d> = -8.4884
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1205 dy = -0.0273 dz = +0.0825 |d|^2 = +0.0221 f = +0.0079
T00 ERR ...            HOMO-0   -> LUMO+2    : 55.7%
T00 ERR ...
T00 ERR ...    S =    7 Omega = +14.990682724826 eV  lamdba = +82.72 nm <FT> = +22.8543 <K_x> = +0.7066 <K_d> = -8.5702
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0541 dy = -0.0876 dz = -0.0599 |d|^2 = +0.0142 f = +0.0052
T00 ERR ...
T00 ERR ...    S =    8 Omega = +15.014634860167 eV  lamdba = +82.59 nm <FT> = +22.9065 <K_x> = +0.6672 <K_d> = -8.5591
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0184 dy = +0.0440 dz = -0.0307 |d|^2 = +0.0032 f = +0.0012
T00 ERR ...            HOMO-2   -> LUMO+3    : 70.4%
T00 ERR ...
T00 ERR ...    S =    9 Omega = +15.999064303174 eV  lamdba = +77.50 nm <FT> = +23.1684 <K_x> = +2.1890 <K_d> = -9.3583
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8949 dy = +0.8748 dz = -0.5865 |d|^2 = +1.9100 f = +0.7487
T00 ERR ...            HOMO-2   -> LUMO+1    : 60.4%
T00 ERR ...
T00 ERR ...    S =   10 Omega = +16.031799394791 eV  lamdba = +77.35 nm <FT> = +23.2250 <K_x> = +2.2796 <K_d> = -9.4728
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4397 dy = +1.0807 dz = +0.8278 |d|^2 = +2.0465 f = +0.8038
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:11 BSE calculation took 0.00562 seconds.
T00 ERR ... 2026-10-22 19:0:11 End of GWBSE: memory in use 0.1325 GB, peak 0.1325 GB
T00 ERR ... 2026-10-22 19:0:11 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-10-22 19:0:11 Evaluating polarregion 1
T00 ERR ... 2026-10-22 19:0:11 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-10-22 19:0:11 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-10-22 19:0:11 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-10-22 19:0:11 CG: #iterations: 3, estimated error: 1.91e-05
T00 ERR ...   Total static energy [hrt]= 0.0009102654542
T00 ERR ...   Total polar energy [hrt]= 0.0008097083701
T00 ERR ...  Total energy [hrt]= 0.001719973824
T00 ERR ... 2026-10-22 19:0:11 Evaluating staticregion 2
T00 ERR ... 2026-10-22 19:0:11 Writing checkpoint to checkpoint_iter_7.hdf5
T00 ERR ...  Region:qmregion 0 is not converged deltaE=-1.041543899e-05 RMS Dmat=0.0001798165921 MaxDmat=0.0005631293546 (orthonormal basis; AO basis: RMS 0.00060545 Max 0.0034931)
T00 ERR ... 2026-10-22 19:0:11 Region:polarregion 1 is converged deltaE=6.179401602e-06
T00 ERR ... 2026-10-22 19:0:11 --Total Energy all regions -39.73210969
T00 ERR ... 2026-10-22 19:0:11 --Inter Region SCF Iteration 8 of 50
T00 ERR ... 2026-10-22 19:0:11 Evaluating qmregion 0
T00 ERR ... 2026-10-22 19:0:11 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-10-22 19:0:11 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-10-22 19:0:11 Using 2 threads
T00 ERR ... 2026-10-22 19:0:11 Using native Eigen implementation, no BLAS overload
T00 ERR ...  Molecule Coordinates [A]
T00 ERR ...   C   +30.3000 +1.2704 +5.5205
T00 ERR ...   H   +31.2392 +1.4802 +6.0301
T00 ERR ...   H   +30.4910 +0.6554 +4.6433
T00 ERR ...   H   +29.8500 +2.2100 +5.2100
T00 ERR ...   H   +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-10-22 19:0:11 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-10-22 19:0:11 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-10-22 19:0:11 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-10-22 19:0:11 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-10-22 19:0:11 Removed 0 basisfunction from inverse overlap matrix (threshold 1e-08)
T00 ERR ... 2026-10-22 19:0:11 Convergence Options:
T00 ERR ...              Delta E [Ha]: 1e-07
T00 ERR ...              DIIS max error: 1e-07
T00 ERR ...              DIIS histlength: 20
T00 ERR ...              ADIIS start: 0.8
T00 ERR ...              DIIS start: 0.002
T00 ERR ...              Deleting oldest element from DIIS hist
T00 ERR ...              Levelshift[Ha]: 0
T00 ERR ...              Levelshift end: 0.2
T00 ERR ...              Mixing Parameter alpha: 0.7
T00 ERR ...              Mixing end: 0.8
T00 ERR ...              Second-order (TRAH) steps: auto
T00 ERR ...              Energy reset [Ha]: 1
T00 ERR ... 2026-10-22 19:0:11 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-10-22 19:0:11 DFT dimensions: 17 basis functions, 2 threads
T00 ERR ... 2026-10-22 19:0:11 RI: 104 aux functions (0 removed from the metric); stored 3c tensor 0.000119 GB (100% of the pairs at ri_pair_threshold 1e-10); J/K scratch up to about 1.72e-05 GB
T00 ERR ... 2026-10-22 19:0:11 Resident memory after setup: 0.123 GB
T00 ERR ... 2026-10-22 19:0:11 Starting from the orbitals of the previous QM/MM iteration
T00 ERR ... 2026-10-22 19:0:11 Constructed independent particle hamiltonian
T00 ERR ... 2026-10-22 19:0:11 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-10-22 19:0:11 1350 External sites
T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0089 +0.0011 -0.0060
T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0028 -0.0001
T00 ERR ...   H   +65.3194 +7.4736 +9.6186   +0.0822   +0.0038 -0.0009 -0.0023
T00 ERR ...   H   +63.1170 +9.8077 +10.6203   +0.0817   +0.0015 +0.0014 +0.0010
T00 ERR ...   H   +64.7422 +7.9557 +12.9068   +0.0819   +0.0043 +0.0033 -0.0007
T00 ERR ...   C   +63.9128 -0.3996 +22.8673   -0.3282   -0.0029 +0.0014 +0.0052
T00 ERR ...   H   +63.0449 -1.1731 +21.1692   +0.0824   -0.0001 -0.0006 +0.0015
T00 ERR ...   H   +62.7676 +1.1530 +23.5795   +0.0822   -0.0015 +0.0049 +0.0022
T00 ERR ...   H   +64.0430 -1.8922 +24.2830   +0.0817   +0.0010 -0.0003 -0.0009
T00 ERR ...   H   +65.8004 +0.2810 +22.4122   +0.0819   -0.0036 -0.0009 +0.0017
T00 ERR ...   C   +61.7182 -0.4374 -3.3115   -0.3282   -0.0002 -0.0018 +0.0010
T00 ERR ...   H   +60.6600 -1.0798 -4.9554   +0.0824   +0.0011 +0.0014 +0.0012
T00 ERR ...   H   +63.3309 +0.6815 -3.9252   +0.0822   -0.0014 -0.0019 -0.0005
T00 ERR ...   H   +62.3800 -2.0623 -2.2148   +0.0817   +0.0010 -0.0019 +0.0013
T00 ERR ...   H   +60.5092 +0.7345 -2.1392   +0.0819   -0.0027 -0.0035 -0.0019
T00 ERR ...   C   +62.0402 +12.7739 +4.5175   -0.3282   +0.0027 +0.0004 +0.0017
T00 ERR ...   H   +60.1049 +13.3052 +4.0622   +0.0824   +0.0002 -0.0013 -0.0010
T00 ERR ...   H   +62.0812 +11.8167 +6.3372   +0.0822   +0.0006 -0.0022 -0.0015
T00 ERR ...   H   +63.2115 +14.4753 +4.6109   +0.0817   +0.0028 +0.0023 +0.0014
T00 ERR ...   H   +62.7769 +11.5084 +3.0803   +0.0819   -0.0003 -0.0009 +0.0006
T00 ERR ...   C   +60.6789 +14.3239 +12.6808   -0.3282   -0.0019 +0.0028 +0.0014
T00 ERR ...   H   +61.0756 +13.9461 +10.6972   +0.0824   -0.0038 +0.0040 -0.0004
T00 ERR ...   H   +61.0224 +16.3108 +13.0851   +0.0822   -0.0001 +0.0006 +0.0033
T00 ERR ...   H   +58.7327 +13.8328 +13.0580   +0.0817   +0.0007 -0.0002 +0.0003
T00 ERR ...   H   +61.9074 +13.1525 +13.8517   +0.0819   -0.0006 -0.0006 +0.0035
T00 ERR ...   C   +68.7870 +4.1961 +17.9521   -0.3282   +0.0049 +0.0003 +0.0063
T00 ERR ...   H   +68.2015 +2.4962 +18.9532   +0.0824   +0.0001 -0.0005 -0.0013
T00 ERR ...   H   +67.2445 +4.8625 +16.7665   +0.0822   +0.0015 -0.0030 +0.0028
T00 ERR ...   H   +70.4303 +3.7606 +16.7997   +0.0817   -0.0007 +0.0010 +0.0004
T00 ERR ...   H   +69.2964 +5.6503 +19.3130   +0.0819   +0.0011 +0.0009 +0.0055
T00 ERR ...   C   +54.0832 +4.4983 +27.1938   -0.3282   -0.0007 -0.0025 -0.0012
T00 ERR ...   H   +53.5372 +6.4564 +27.5139   +0.0824   -0.0012 -0.0015 +0.0002
T00 ERR ...   H   +52.9768 +3.2670 +28.4141   +0.0822   -0.0007 -0.0015 +0.0003
T00 ERR ...   H   +53.7249 +4.0062 +25.2278   +0.0817   +0.0021 -0.0009 +0.0002
T00 ERR ...   H   +56.0682 +4.2330 +27.6278   +0.0819   -0.0032 +0.0014 -0.0015
T00 ERR ...   C   +63.8174 +6.3112 -1.0788   -0.3282   -0.0007 -0.0003 -0.0004
T00 ERR ...   H   +65.2393 +6.4796 +0.3993   +0.0824   -0.0003 -0.0010 +0.0014
T00 ERR ...   H   +62.4364 +4.8836 -0.5459   +0.0822   +0.0020 +0.0009 -0.0008
T00 ERR ...   H   +64.7422 +5.7637 -2.8384   +0.0817   -0.0005 +0.0027 +0.0002
T00 ERR ...   H   +62.8903 +8.1258 -1.3455   +0.0819   -0.0006 -0.0016 -0.0037
T00 ERR ...   C   +64.1752 +19.2751 +7.8615   -0.3282   +0.0049 -0.0000 +0.0006
T00 ERR ...   H   +62.9276 +19.0860 +6.2359   +0.0824   -0.0011 +0.0004 +0.0021
T00 ERR ...   H   +63.4396 +18.1623 +9.4267   +0.0822   +0.0013 -0.0002 -0.0003
T00 ERR ...   H   +66.0461 +18.6138 +7.3699   +0.0817   +0.0012 -0.0009 -0.0001
T00 ERR ...   H   +64.2509 +21.2405 +8.4282   +0.0819   +0.0017 +0.0008 -0.0004
T00 ERR ...   C   +61.3975 +17.7254 +18.4625   -0.3282   +0.0021 -0.0003 +0.0025
T00 ERR ...   H   +60.9990 +19.0346 +16.9256   +0.0824   -0.0004 +0.0012 +0.0002
T00 ERR ...   H   +61.0958 +18.6680 +20.2653   +0.0822   +0.0001 +0.0000 +0.0003
T00 ERR ...   H   +60.1502 +16.1005 +18.3303   +0.0817   +0.0028 +0.0005 -0.0006
T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014
T00 ERR ...               ... (1300 sites not displayed)

T00 ERR ... 2026-10-22 19:0:11 Filled DFT external multipole potential matrix
T00 ERR ... 2026-10-22 19:0:11 Nuclei-external site interaction energy 0.00900449312
T00 ERR ... 2026-10-22 19:0:11 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-10-22 19:0:11 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-10-22 19:0:11 Reading guess from orbitals object/file
T00 ERR ... 2026-10-22 19:0:11 STARTING SCF cycle
T00 ERR ...  --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:11 Iteration 1 of 100
T00 ERR ... 2026-10-22 19:0:11 Total Energy -40.2423940006
T00 ERR ... 2026-10-22 19:0:11 DIIs error 8.41585719487e-06
T00 ERR ... 2026-10-22 19:0:11 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:11 Iteration 2 of 100
T00 ERR ... 2026-10-22 19:0:11 Total Energy -40.2423940012
T00 ERR ... 2026-10-22 19:0:11 DIIs error 2.9346341059e-06
T00 ERR ... 2026-10-22 19:0:11 Delta Etot -6.54303278225e-10
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:11 Iteration 3 of 100
T00 ERR ... 2026-10-22 19:0:11 Total Energy -40.2423940013
T00 ERR ... 2026-10-22 19:0:11 DIIs error 1.98752753443e-07
T00 ERR ... 2026-10-22 19:0:11 Delta Etot -2.99138491755e-11
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:11 Iteration 4 of 100
T00 ERR ... 2026-10-22 19:0:11 Total Energy -40.2423940013
T00 ERR ... 2026-10-22 19:0:11 DIIs error 4.06135045818e-08
T00 ERR ... 2026-10-22 19:0:11 Delta Etot -1.13686837722e-13
T00 ERR ... 2026-10-22 19:0:11 Total Energy has converged to -1.13686838e-13[Ha] after 4 iterations. DIIS error is converged up to 4.06135046e-08
T00 ERR ... 2026-10-22 19:0:11 Final Single Point Energy -40.2423940013 Ha
T00 ERR ... 2026-10-22 19:0:11 Final Local Exc contribution -5.18429661556 Ha
T00 ERR ... 2026-10-22 19:0:11 Final Non Local Ex contribution -1.63926628584 Ha
T00 ERR ...   Orbital energies:
T00 ERR ...   index occupation energy(Hartree)
T00 ERR ...      0      2   -10.1479491876
T00 ERR ...      1      2   -0.7122272755
T00 ERR ...      2      2   -0.4030268044
T00 ERR ...      3      2   -0.4013523476
T00 ERR ...      4      2   -0.3991096786
T00 ERR ...      5      0   +0.1607313981
T00 ERR ...      6      0   +0.2030161774
T00 ERR ...      7      0   +0.2081537437
T00 ERR ...      8      0   +0.2102887449
T00 ERR ...      9      0   +0.7241146994
T00 ERR ...     10      0   +0.7253273871
T00 ERR ...     11      0   +0.7278594569
T00 ERR ...     12      0   +1.0556247976
T00 ERR ...     13      0   +1.0854033084
T00 ERR ...     14      0   +1.0904191004
T00 ERR ...     15      0   +1.0921194404
T00 ERR ...     16      0   +1.7121072977
T00 ERR ... 2026-10-22 19:0:11 Electric Dipole is[e*bohr]:
                 dx=0.0193056234254
                 dy=0.0353485184502
                 dz=-0.014285579279
T00 ERR ...  DFT timing summary (wall clock)
T00 ERR ...    part                                     calls    time [s]   per call      %
T00 ERR ...    setup: overlap, S^-1/2                       1        0.00      0.000    0.1
T00 ERR ...    setup: RI metric V^-1/2                      1        0.00      0.001    0.5
T00 ERR ...    setup: RI 3c integrals                       1        0.00      0.001    0.4
T00 ERR ...    setup: one-electron H0                       1        0.00      0.000    0.1
T00 ERR ...    setup: external multipoles                   1        0.02      0.022    9.7
T00 ERR ...    setup: XC grid                               1        0.03      0.026   11.6
T00 ERR ...    Vxc                                          4        0.14      0.035   61.9
T00 ERR ...    J (RI)                                       4        0.00      0.000    0.0
T00 ERR ...    K (RI, from density matrix)                  1        0.00      0.000    0.1
T00 ERR ...    DIIS/ADIIS + diagonalisation                 4        0.00      0.000    0.2
T00 ERR ...    K (RI, from occupied MOs)                    3        0.00      0.000    0.1
T00 ERR ...    not itemised                                          0.03              15.2
T00 ERR ...    total                                                 0.23
T00 ERR ... 2026-10-22 19:0:11 Peak resident memory of this process so far: 0.123 GB
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-10-22 19:0:11 DFT calculation took 0.23 seconds.
T00 ERR ... 2026-10-22 19:0:11 RPA level range [0:16]
T00 ERR ... 2026-10-22 19:0:11 GW  level range [0:16]
T00 ERR ... 2026-10-22 19:0:11 BSE level range occ[0:4]  virt[5:16]
T00 ERR ...  BSE type: full
T00 ERR ... 2026-10-22 19:0:11 BSE Hamiltonian has size 120x120
T00 ERR ...  BSE without Hqp offdiagonal elements
T00 ERR ...  Running GW as: G0W0
T00 ERR ...  qp_sc_limit [Hartree]: 1e-06
T00 ERR ...  Tasks:
T00 ERR ...  GW
T00 ERR ...  singlets
T00 ERR ...  triplets
T00 ERR ...  Sigma integration: ppm
T00 ERR ...  eta: 0.001
T00 ERR ...  QP solver: grid
T00 ERR ...  QP full window half-width: 0.75
T00 ERR ...  QP dense spacing: 0.002
T00 ERR ...  QP adaptive shell width: 0.025
T00 ERR ...  QP adaptive shell count: 0
T00 ERR ...  QP root finder: brent
T00 ERR ... 2026-10-22 19:0:11 Using 2 threads
T00 ERR ... 2026-10-22 19:0:11 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-10-22 19:0:11 Molecule Coordinates [A]
T00 ERR ...     0    C   30.3000 1.2704 5.5205
T00 ERR ...     1    H   31.2392 1.4802 6.0301
T00 ERR ...     2    H   30.4910 0.6554 4.6433
T00 ERR ...     3    H   29.8500 2.2100 5.2100
T00 ERR ...     4    H   29.6200 0.7500 6.2000
T00 ERR ... 2026-10-22 19:0:11 DFT data was created by xtp
T00 ERR ... 2026-10-22 19:0:11 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-10-22 19:0:11 Filled DFT Basis of size 17
T00 ERR ... 2026-10-22 19:0:11 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-10-22 19:0:11 Filled Auxbasis of size 104
T00 ERR ... 2026-10-22 19:0:11 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-10-22 19:0:11 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-10-22 19:0:11 After Mmn: memory in use 0.1325 GB, peak 0.1325 GB
T00 ERR ... 2026-10-22 19:0:11 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-10-22 19:0:11 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-10-22 19:0:11 Calculated exchange-correlation expectation values
T00 ERR ... 2026-10-22 19:0:11 Calculated Hartree exchange contribution
T00 ERR ... 2026-10-22 19:0:11 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... 2026-10-22 19:0:11 Building the screening; memory in use 0.1325 GB, peak 0.1325 GB
T00 ERR ... 2026-10-22 19:0:11 PPM modes with weight > 0: 53 of 104 (> 1e-3: 42, > 1e-2: 29)
T00 ERR ... 2026-10-22 19:0:11 Screening built; memory in use 0.1325 GB, peak 0.1325 GB
T00 ERR ... 2026-10-22 19:0:11 3 QP level(s) with two roots of comparable weight (second Z at least half the largest):
T00 ERR ...    Level =   13 chosen +1.180308 (Z = 0.236), other +1.258819 (Z = 0.214)
T00 ERR ...    Level =   14 chosen +1.185712 (Z = 0.249), other +1.262154 (Z = 0.219)
T00 ERR ...    Level =   15 chosen +1.187302 (Z = 0.255), other +1.264596 (Z = 0.225)
T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ...    DeltaHLGap = +0.215513 Hartree
T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
T00 ERR ...   Level =    1 DFT = -0.7122 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8241
T00 ERR ...   Level =    2 DFT = -0.4030 VXC = -0.3959 S-X = -0.5286 S-C = +0.0324 GWA = -0.5033
T00 ERR ...   Level =    3 DFT = -0.4014 VXC = -0.3967 S-X = -0.5298 S-C = +0.0328 GWA = -0.5016
T00 ERR ...   HOMO  =    4 DFT = -0.3991 VXC = -0.3970 S-X = -0.5300 S-C = +0.0329 GWA = -0.4993
T00 ERR ...   LUMO  =    5 DFT = +0.1607 VXC = -0.2418 S-X = -0.1018 S-C = -0.0246 GWA = +0.2761
T00 ERR ...   Level =    6 DFT = +0.2030 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3308
T00 ERR ...   Level =    7 DFT = +0.2082 VXC = -0.2612 S-X = -0.1097 S-C = -0.0239 GWA = +0.3358
T00 ERR ...   Level =    8 DFT = +0.2103 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3379
T00 ERR ...   Level =    9 DFT = +0.7241 VXC = -0.3183 S-X = -0.1082 S-C = -0.0636 GWA = +0.8706
T00 ERR ...   Level =   10 DFT = +0.7253 VXC = -0.3182 S-X = -0.1080 S-C = -0.0638 GWA = +0.8718
T00 ERR ...   Level =   11 DFT = +0.7279 VXC = -0.3177 S-X = -0.1073 S-C = -0.0643 GWA = +0.8740
T00 ERR ...   Level =   12 DFT = +1.0556 VXC = -0.4047 S-X = -0.1334 S-C = -0.0323 GWA = +1.2946
T00 ERR ...   Level =   13 DFT = +1.0854 VXC = -0.3963 S-X = -0.1274 S-C = -0.1740 GWA = +1.1803
T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873
T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
T00 ERR ...  GW timing summary (wall clock)
T00 ERR ...    part                                     calls    time [s]   per call      %
T00 ERR ...    exchange Sigma_x                             1        0.00      0.000    2.1
T00 ERR ...    dress Mmn for the environment                1        0.00      0.000    0.0
T00 ERR ...    screening: epsilon (RPA)                     2        0.00      0.000    3.1
T00 ERR ...    screening: PPM eigensolver, inverse          1        0.00      0.001   29.3
T00 ERR ...    screening: rotate Mmn (PPM frame)            1        0.00      0.000    7.0
T00 ERR ...    screening: other                             1        0.00      0.000    0.1
T00 ERR ...    QP equations (Sigma_c diagonal)              2        0.00      0.001   40.2
T00 ERR ...    not itemised                                          0.00              18.2
T00 ERR ...    total                                                 0.00
T00 ERR ... 2026-10-22 19:0:11 Sigma_c off-diagonal (136 pairs) took 0.000133 s
T00 ERR ... 2026-10-22 19:0:11 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-10-22 19:0:11 Full quasiparticle Hamiltonian
T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ...   Level =    0 PQP = -10.550595 DQP = -10.550781
T00 ERR ...   Level =    1 PQP = -0.824113 DQP = -0.824558
T00 ERR ...   Level =    2 PQP = -0.503317 DQP = -0.503594
T00 ERR ...   Level =    3 PQP = -0.501552 DQP = -0.501758
T00 ERR ...   HOMO  =    4 PQP = -0.499251 DQP = -0.499442
T00 ERR ...   LUMO  =    5 PQP = +0.276103 DQP = +0.267906
T00 ERR ...   Level =    6 PQP = +0.330786 DQP = +0.328899
T00 ERR ...   Level =    7 PQP = +0.335768 DQP = +0.334337
T00 ERR ...   Level =    8 PQP = +0.337929 DQP = +0.336523
T00 ERR ...   Level =    9 PQP = +0.870622 DQP = +0.868941
T00 ERR ...   Level =   10 PQP = +0.871775 DQP = +0.869912
T00 ERR ...   Level =   11 PQP = +0.873964 DQP = +0.871691
T00 ERR ...   Level =   12 PQP = +1.294583 DQP = +1.183180
T00 ERR ...   Level =   13 PQP = +1.180308 DQP = +1.189608
T00 ERR ...   Level =   14 PQP = +1.185713 DQP = +1.191519
T00 ERR ...   Level =   15 PQP = +1.187302 DQP = +1.289810
T00 ERR ...   Level =   16 PQP = +1.933791 DQP = +1.947622
T00 ERR ... 2026-10-22 19:0:11 Diagonalized QP Hamiltonian
T00 ERR ... 2026-10-22 19:0:11 GW calculation took 0.0656 seconds.
T00 ERR ... 2026-10-22 19:0:11 BSE screening at 0 Ha: screening: epsilon (RPA) 0.00 s, eigensolver 0.00 s, rotation 0.00 s
T00 ERR ... 2026-10-22 19:0:11 BSE direct terms (lower triangle, 2.88e-05 GB each): Hd kept; Hd2 kept; no --memory given, 4 GB for optional buffers
T00 ERR ... 2026-10-22 19:0:11 Setup Full triplet hamiltonian
T00 ERR ... 2026-10-22 19:0:11 Full BSE (Hermitian form, 60 pairs, 10 roots, tolerance 0.0001)
T00 ERR ... 2026-10-22 19:0:11 iter   1  subspace    24  max residual 1.46e-01  converged    0/10  guard roots 5.58e-02
T00 ERR ... 2026-10-22 19:0:11 iter   2  subspace    48  max residual 1.10e-02  converged    0/10  guard roots 1.23e-03
T00 ERR ... 2026-10-22 19:0:11 iter   3  subspace    60  max residual 4.28e-14  converged   10/10  guard roots 2.57e-14
T00 ERR ... 2026-10-22 19:0:11 Full BSE done: 3 iterations, 60 vectors through A and B, 0.00167 s
T00 ERR ... 2026-10-22 19:0:11 Solved BSE for triplets
T00 ERR ...   ====== triplet energies (eV) ======
T00 ERR ...    T =    1 Omega = +11.590541500170 eV  lamdba = +106.98 nm <FT> = +22.7900 <K_d> = -11.1995
T00 ERR ...
T00 ERR ...    T =    2 Omega = +11.768347639987 eV  lamdba = +105.37 nm <FT> = +22.9505 <K_d> = -11.1821
T00 ERR ...
T00 ERR ...    T =    3 Omega = +11.826923886105 eV  lamdba = +104.85 nm <FT> = +22.4827 <K_d> = -10.6558
T00 ERR ...
T00 ERR ...    T =    4 Omega = +11.875207392018 eV  lamdba = +104.42 nm <FT> = +22.4506 <K_d> = -10.5754
T00 ERR ...
T00 ERR ...    T =    5 Omega = +13.656760244797 eV  lamdba = +90.80 nm <FT> = +22.2470 <K_d> = -8.5903
T00 ERR ...
T00 ERR ...    T =    6 Omega = +13.750456714609 eV  lamdba = +90.18 nm <FT> = +22.2954 <K_d> = -8.5449
T00 ERR ...
T00 ERR ...    T =    7 Omega = +13.943141865991 eV  lamdba = +88.93 nm <FT> = +22.3951 <K_d> = -8.4520
T00 ERR ...
T00 ERR ...    T =    8 Omega = +14.129674553636 eV  lamdba = +87.76 nm <FT> = +22.7314 <K_d> = -8.6017
T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%
T00 ERR ...
T00 ERR ...    T =    9 Omega = +14.226335993094 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6155
T00 ERR ...
T00 ERR ...    T =   10 Omega = +14.374584678839 eV  lamdba = +86.26 nm <FT> = +22.8659 <K_d> = -8.4913
T00 ERR ...            HOMO-2   -> LUMO+2    : 56.2%
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:11 BSE direct terms (lower triangle, 2.88e-05 GB each): Hd kept (reused); Hd2 kept (reused); no --memory given, 4 GB for optional buffers
T00 ERR ... 2026-10-22 19:0:11 Setup Full singlet hamiltonian
T00 ERR ... 2026-10-22 19:0:11 Full BSE (Hermitian form, 60 pairs, 10 roots, tolerance 0.0001)
T00 ERR ... 2026-10-22 19:0:11 iter   1  subspace    24  max residual 9.47e-02  converged    0/10  guard roots 2.41e-01
T00 ERR ... 2026-10-22 19:0:11 iter   2  subspace    48  max residual 4.36e-03  converged    0/10  guard roots 7.85e-03
T00 ERR ... 2026-10-22 19:0:11 iter   3  subspace    60  max residual 4.71e-14  converged   10/10  guard roots 3.05e-14
T00 ERR ... 2026-10-22 19:0:11 Full BSE done: 3 iterations, 60 vectors through A and B, 0.00172 s
T00 ERR ... 2026-10-22 19:0:11 Solved BSE for singlets
T00 ERR ...   ====== singlet energies (eV) ======
T00 ERR ...    S =    1 Omega = +13.838607324650 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9777 <K_d> = -8.3599
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5301 dy = -0.4092 dz = +0.3396 |d|^2 = +0.5639 f = +0.1912
T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%
T00 ERR ...
T00 ERR ...    S =    2 Omega = +13.900005800439 eV  lamdba = +89.21 nm <FT> = +21.2940 <K_x> = +1.0288 <K_d> = -8.4228
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1900 dy = -0.6257 dz = -0.4731 |d|^2 = +0.6515 f = +0.2219
T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%
T00 ERR ...
T00 ERR ...    S =    3 Omega = +13.966191503854 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1858 <K_d> = -8.5769
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3187 dz = -0.6421 |d|^2 = +0.9012 f = +0.3084
T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%
T00 ERR ...
T00 ERR ...    S =    4 Omega = +14.551189952231 eV  lamdba = +85.22 nm <FT> = +22.7163 <K_x> = +0.3386 <K_d> = -8.5038
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1703 dy = +0.0701 dz = -0.0441 |d|^2 = +0.0359 f = +0.0128
T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%
T00 ERR ...
T00 ERR ...    S =    5 Omega = +14.601165607893 eV  lamdba = +84.92 nm <FT> = +22.7823 <K_x> = +0.3231 <K_d> = -8.5042
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0460 dy = -0.1293 dz = -0.2158 |d|^2 = +0.0654 f = +0.0234
T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%
T00 ERR ...
T00 ERR ...    S =    6 Omega = +14.637453063965 eV  lamdba = +84.71 nm <FT> = +22.8481 <K_x> = +0.2778 <K_d> = -8.4884
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1206 dy = -0.0278 dz = +0.0822 |d|^2 = +0.0221 f = +0.0079
T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%
T00 ERR ...
T00 ERR ...    S =    7 Omega = +14.990750158696 eV  lamdba = +82.72 nm <FT> = +22.8543 <K_x> = +0.7066 <K_d> = -8.5701
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0540 dy = -0.0878 dz = -0.0596 |d|^2 = +0.0142 f = +0.0052
T00 ERR ...
T00 ERR ...    S =    8 Omega = +15.014738637944 eV  lamdba = +82.59 nm <FT> = +22.9067 <K_x> = +0.6671 <K_d> = -8.5591
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0180 dy = +0.0440 dz = -0.0305 |d|^2 = +0.0032 f = +0.0012
T00 ERR ...            HOMO-2   -> LUMO+3    : 70.5%
T00 ERR ...
T00 ERR ...    S =    9 Omega = +15.999036894980 eV  lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1887 <K_d> = -9.3580
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8943 dy = +0.8747 dz = -0.5871 |d|^2 = +1.9096 f = +0.7485
T00 ERR ...            HOMO-2   -> LUMO+1    : 60.4%
T00 ERR ...
T00 ERR ...    S =   10 Omega = +16.031818617768 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4730
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4412 dy = +1.0815 dz = +0.8260 |d|^2 = +2.0466 f = +0.8039
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:11 BSE calculation took 0.00559 seconds.
T00 ERR ... 2026-10-22 19:0:11 End of GWBSE: memory in use 0.1325 GB, peak 0.1325 GB
T00 ERR ... 2026-10-22 19:0:11 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-10-22 19:0:11 Evaluating polarregion 1
T00 ERR ... 2026-10-22 19:0:11 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-10-22 19:0:12 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-10-22 19:0:12 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-10-22 19:0:12 CG: #iterations: 2, estimated error: 2.55e-05
T00 ERR ...   Total static energy [hrt]= 0.0009102654542
T00 ERR ...   Total polar energy [hrt]= 0.0008126447136
T00 ERR ...  Total energy [hrt]= 0.001722910168
T00 ERR ... 2026-10-22 19:0:12 Evaluating staticregion 2
T00 ERR ... 2026-10-22 19:0:12 Writing checkpoint to checkpoint_iter_8.hdf5
T00 ERR ...  Region:qmregion 0 is not converged deltaE=-4.895987978e-06 RMS Dmat=8.70341614e-05 MaxDmat=0.0002665661159 (orthonormal basis; AO basis: RMS 0.000286879 Max 0.00165396)
T00 ERR ... 2026-10-22 19:0:12 Region:polarregion 1 is converged deltaE=2.936343525e-06
T00 ERR ... 2026-10-22 19:0:12 --Total Energy all regions -39.73211165
T00 ERR ... 2026-10-22 19:0:12 --Inter Region SCF Iteration 9 of 50
T00 ERR ... 2026-10-22 19:0:12 Evaluating qmregion 0
T00 ERR ... 2026-10-22 19:0:12 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-10-22 19:0:12 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-10-22 19:0:12 Using 2 threads
T00 ERR ... 2026-10-22 19:0:12 Using native Eigen implementation, no BLAS overload
T00 ERR ...  Molecule Coordinates [A]
T00 ERR ...   C   +30.3000 +1.2704 +5.5205
T00 ERR ...   H   +31.2392 +1.4802 +6.0301
T00 ERR ...   H   +30.4910 +0.6554 +4.6433
T00 ERR ...   H   +29.8500 +2.2100 +5.2100
T00 ERR ...   H   +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-10-22 19:0:12 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-10-22 19:0:12 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-10-22 19:0:12 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-10-22 19:0:12 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-10-22 19:0:12 Removed 0 basisfunction from inverse overlap matrix (threshold 1e-08)
T00 ERR ... 2026-10-22 19:0:12 Convergence Options:
T00 ERR ...              Delta E [Ha]: 1e-07
T00 ERR ...              DIIS max error: 1e-07
T00 ERR ...              DIIS histlength: 20
T00 ERR ...              ADIIS start: 0.8
T00 ERR ...              DIIS start: 0.002
T00 ERR ...              Deleting oldest element from DIIS hist
T00 ERR ...              Levelshift[Ha]: 0
T00 ERR ...              Levelshift end: 0.2
T00 ERR ...              Mixing Parameter alpha: 0.7
T00 ERR ...              Mixing end: 0.8
T00 ERR ...              Second-order (TRAH) steps: auto
T00 ERR ...              Energy reset [Ha]: 1
T00 ERR ... 2026-10-22 19:0:12 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-10-22 19:0:12 DFT dimensions: 17 basis functions, 2 threads
T00 ERR ... 2026-10-22 19:0:12 RI: 104 aux functions (0 removed from the metric); stored 3c tensor 0.000119 GB (100% of the pairs at ri_pair_threshold 1e-10); J/K scratch up to about 1.72e-05 GB
T00 ERR ... 2026-10-22 19:0:12 Resident memory after setup: 0.123 GB
T00 ERR ... 2026-10-22 19:0:12 Starting from the orbitals of the previous QM/MM iteration
T00 ERR ... 2026-10-22 19:0:12 Constructed independent particle hamiltonian
T00 ERR ... 2026-10-22 19:0:12 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-10-22 19:0:12 1350 External sites
T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060
T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001
T00 ERR ...   H   +65.3194 +7.4736 +9.6186   +0.0822   +0.0038 -0.0009 -0.0023
T00 ERR ...   H   +63.1170 +9.8077 +10.6203   +0.0817   +0.0015 +0.0014 +0.0010
T00 ERR ...   H   +64.7422 +7.9557 +12.9068   +0.0819   +0.0043 +0.0033 -0.0007
T00 ERR ...   C   +63.9128 -0.3996 +22.8673   -0.3282   -0.0029 +0.0014 +0.0052
T00 ERR ...   H   +63.0449 -1.1731 +21.1692   +0.0824   -0.0001 -0.0006 +0.0015
T00 ERR ...   H   +62.7676 +1.1530 +23.5795   +0.0822   -0.0015 +0.0049 +0.0022
T00 ERR ...   H   +64.0430 -1.8922 +24.2830   +0.0817   +0.0010 -0.0004 -0.0009
T00 ERR ...   H   +65.8004 +0.2810 +22.4122   +0.0819   -0.0036 -0.0009 +0.0017
T00 ERR ...   C   +61.7182 -0.4374 -3.3115   -0.3282   -0.0002 -0.0018 +0.0010
T00 ERR ...   H   +60.6600 -1.0798 -4.9554   +0.0824   +0.0011 +0.0014 +0.0012
T00 ERR ...   H   +63.3309 +0.6815 -3.9252   +0.0822   -0.0014 -0.0019 -0.0006
T00 ERR ...   H   +62.3800 -2.0623 -2.2148   +0.0817   +0.0010 -0.0019 +0.0013
T00 ERR ...   H   +60.5092 +0.7345 -2.1392   +0.0819   -0.0027 -0.0035 -0.0019
T00 ERR ...   C   +62.0402 +12.7739 +4.5175   -0.3282   +0.0027 +0.0004 +0.0017
T00 ERR ...   H   +60.1049 +13.3052 +4.0622   +0.0824   +0.0002 -0.0013 -0.0010
T00 ERR ...   H   +62.0812 +11.8167 +6.3372   +0.0822   +0.0006 -0.0022 -0.0015
T00 ERR ...   H   +63.2115 +14.4753 +4.6109   +0.0817   +0.0028 +0.0023 +0.0014
T00 ERR ...   H   +62.7769 +11.5084 +3.0803   +0.0819   -0.0003 -0.0009 +0.0006
T00 ERR ...   C   +60.6789 +14.3239 +12.6808   -0.3282   -0.0019 +0.0028 +0.0014
T00 ERR ...   H   +61.0756 +13.9461 +10.6972   +0.0824   -0.0038 +0.0040 -0.0004
T00 ERR ...   H   +61.0224 +16.3108 +13.0851   +0.0822   -0.0001 +0.0006 +0.0033
T00 ERR ...   H   +58.7327 +13.8328 +13.0580   +0.0817   +0.0007 -0.0002 +0.0003
T00 ERR ...   H   +61.9074 +13.1525 +13.8517   +0.0819   -0.0006 -0.0006 +0.0035
T00 ERR ...   C   +68.7870 +4.1961 +17.9521   -0.3282   +0.0049 +0.0003 +0.0063
T00 ERR ...   H   +68.2015 +2.4962 +18.9532   +0.0824   +0.0001 -0.0005 -0.0013
T00 ERR ...   H   +67.2445 +4.8625 +16.7665   +0.0822   +0.0015 -0.0030 +0.0028
T00 ERR ...   H   +70.4303 +3.7606 +16.7997   +0.0817   -0.0007 +0.0010 +0.0004
T00 ERR ...   H   +69.2964 +5.6503 +19.3130   +0.0819   +0.0011 +0.0009 +0.0055
T00 ERR ...   C   +54.0832 +4.4983 +27.1938   -0.3282   -0.0007 -0.0025 -0.0012
T00 ERR ...   H   +53.5372 +6.4564 +27.5139   +0.0824   -0.0012 -0.0015 +0.0002
T00 ERR ...   H   +52.9768 +3.2670 +28.4141   +0.0822   -0.0007 -0.0015 +0.0003
T00 ERR ...   H   +53.7249 +4.0062 +25.2278   +0.0817   +0.0021 -0.0009 +0.0002
T00 ERR ...   H   +56.0682 +4.2330 +27.6278   +0.0819   -0.0032 +0.0014 -0.0015
T00 ERR ...   C   +63.8174 +6.3112 -1.0788   -0.3282   -0.0007 -0.0003 -0.0004
T00 ERR ...   H   +65.2393 +6.4796 +0.3993   +0.0824   -0.0003 -0.0010 +0.0014
T00 ERR ...   H   +62.4364 +4.8836 -0.5459   +0.0822   +0.0020 +0.0009 -0.0008
T00 ERR ...   H   +64.7422 +5.7637 -2.8384   +0.0817   -0.0005 +0.0027 +0.0002
T00 ERR ...   H   +62.8903 +8.1258 -1.3455   +0.0819   -0.0006 -0.0016 -0.0037
T00 ERR ...   C   +64.1752 +19.2751 +7.8615   -0.3282   +0.0049 -0.0000 +0.0006
T00 ERR ...   H   +62.9276 +19.0860 +6.2359   +0.0824   -0.0011 +0.0004 +0.0021
T00 ERR ...   H   +63.4396 +18.1623 +9.4267   +0.0822   +0.0013 -0.0002 -0.0003
T00 ERR ...   H   +66.0461 +18.6138 +7.3699   +0.0817   +0.0012 -0.0009 -0.0001
T00 ERR ...   H   +64.2509 +21.2405 +8.4282   +0.0819   +0.0017 +0.0008 -0.0004
T00 ERR ...   C   +61.3975 +17.7254 +18.4625   -0.3282   +0.0021 -0.0003 +0.0025
T00 ERR ...   H   +60.9990 +19.0346 +16.9256   +0.0824   -0.0004 +0.0012 +0.0002
T00 ERR ...   H   +61.0958 +18.6680 +20.2653   +0.0822   +0.0001 +0.0000 +0.0003
T00 ERR ...   H   +60.1502 +16.1005 +18.3303   +0.0817   +0.0028 +0.0005 -0.0006
T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014
T00 ERR ...               ... (1300 sites not displayed)

T00 ERR ... 2026-10-22 19:0:12 Filled DFT external multipole potential matrix
T00 ERR ... 2026-10-22 19:0:12 Nuclei-external site interaction energy 0.00899929476
T00 ERR ... 2026-10-22 19:0:12 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-10-22 19:0:12 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-10-22 19:0:12 Reading guess from orbitals object/file
T00 ERR ... 2026-10-22 19:0:12 STARTING SCF cycle
T00 ERR ...  --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:12 Iteration 1 of 100
T00 ERR ... 2026-10-22 19:0:12 Total Energy -40.2423941586
T00 ERR ... 2026-10-22 19:0:12 DIIs error 4.04473063571e-06
T00 ERR ... 2026-10-22 19:0:12 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:12 Iteration 2 of 100
T00 ERR ... 2026-10-22 19:0:12 Total Energy -40.2423941588
T00 ERR ... 2026-10-22 19:0:12 DIIs error 1.41192760568e-06
T00 ERR ... 2026-10-22 19:0:12 Delta Etot -1.5018031263e-10
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:12 Iteration 3 of 100
T00 ERR ... 2026-10-22 19:0:12 Total Energy -40.2423941588
T00 ERR ... 2026-10-22 19:0:12 DIIs error 9.53493356321e-08
T00 ERR ... 2026-10-22 19:0:12 Delta Etot -6.77857769915e-12
T00 ERR ... 2026-10-22 19:0:12 Total Energy has converged to -6.7785777e-12[Ha] after 3 iterations. DIIS error is converged up to 9.53493356e-08
T00 ERR ... 2026-10-22 19:0:12 Final Single Point Energy -40.2423941588 Ha
T00 ERR ... 2026-10-22 19:0:12 Final Local Exc contribution -5.18429664812 Ha
T00 ERR ... 2026-10-22 19:0:12 Final Non Local Ex contribution -1.63926629466 Ha
T00 ERR ...   Orbital energies:
T00 ERR ...   index occupation energy(Hartree)
T00 ERR ...      0      2   -10.1479485688
T00 ERR ...      1      2   -0.7122267534
T00 ERR ...      2      2   -0.4030277890
T00 ERR ...      3      2   -0.4013507410
T00 ERR ...      4      2   -0.3991087075
T00 ERR ...      5      0   +0.1607311060
T00 ERR ...      6      0   +0.2030136426
T00 ERR ...      7      0   +0.2081581291
T00 ERR ...      8      0   +0.2102895963
T00 ERR ...      9      0   +0.7241153040
T00 ERR ...     10      0   +0.7253274597
T00 ERR ...     11      0   +0.7278603025
T00 ERR ...     12      0   +1.0556245887
T00 ERR ...     13      0   +1.0854013588
T00 ERR ...     14      0   +1.0904234214
T00 ERR ...     15      0   +1.0921195927
T00 ERR ...     16      0   +1.7121078878
T00 ERR ... 2026-10-22 19:0:12 Electric Dipole is[e*bohr]:
                 dx=0.0193640717917
                 dy=0.03535563649
                 dz=-0.0142957283629
T00 ERR ...  DFT timing summary (wall clock)
T00 ERR ...    part                                     calls    time [s]   per call      %
T00 ERR ...    setup: overlap, S^-1/2                       1        0.00      0.000    0.2
T00 ERR ...    setup: RI metric V^-1/2                      1        0.00      0.001    0.7
T00 ERR ...    setup: RI 3c integrals                       1        0.00      0.001    0.5
T00 ERR ...    setup: one-electron H0                       1        0.00      0.000    0.1
T00 ERR ...    setup: external multipoles                   1        0.02      0.022   11.5
T00 ERR ...    setup: XC grid                               1        0.03      0.026   13.6
T00 ERR ...    Vxc                                          3        0.11      0.035   55.3
T00 ERR ...    J (RI)                                       3        0.00      0.000    0.0
T00 ERR ...    K (RI, from density matrix)                  1        0.00      0.000    0.0
T00 ERR ...    DIIS/ADIIS + diagonalisation                 3        0.00      0.000    0.2
T00 ERR ...    K (RI, from occupied MOs)                    2        0.00      0.000    0.1
T00 ERR ...    not itemised                                          0.03              17.8
T00 ERR ...    total                                                 0.19
T00 ERR ... 2026-10-22 19:0:12 Peak resident memory of this process so far: 0.123 GB
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-10-22 19:0:12 DFT calculation took 0.195 seconds.
T00 ERR ... 2026-10-22 19:0:12 RPA level range [0:16]
T00 ERR ... 2026-10-22 19:0:12 GW  level range [0:16]
T00 ERR ... 2026-10-22 19:0:12 BSE level range occ[0:4]  virt[5:16]
T00 ERR ...  BSE type: full
T00 ERR ... 2026-10-22 19:0:12 BSE Hamiltonian has size 120x120
T00 ERR ...  BSE without Hqp offdiagonal elements
T00 ERR ...  Running GW as: G0W0
T00 ERR ...  qp_sc_limit [Hartree]: 1e-06
T00 ERR ...  Tasks:
T00 ERR ...  GW
T00 ERR ...  singlets
T00 ERR ...  triplets
T00 ERR ...  Sigma integration: ppm
T00 ERR ...  eta: 0.001
T00 ERR ...  QP solver: grid
T00 ERR ...  QP full window half-width: 0.75
T00 ERR ...  QP dense spacing: 0.002
T00 ERR ...  QP adaptive shell width: 0.025
T00 ERR ...  QP adaptive shell count: 0
T00 ERR ...  QP root finder: brent
T00 ERR ... 2026-10-22 19:0:12 Using 2 threads
T00 ERR ... 2026-10-22 19:0:12 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-10-22 19:0:12 Molecule Coordinates [A]
T00 ERR ...     0    C   30.3000 1.2704 5.5205
T00 ERR ...     1    H   31.2392 1.4802 6.0301
T00 ERR ...     2    H   30.4910 0.6554 4.6433
T00 ERR ...     3    H   29.8500 2.2100 5.2100
T00 ERR ...     4    H   29.6200 0.7500 6.2000
T00 ERR ... 2026-10-22 19:0:12 DFT data was created by xtp
T00 ERR ... 2026-10-22 19:0:12 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-10-22 19:0:12 Filled DFT Basis of size 17
T00 ERR ... 2026-10-22 19:0:12 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-10-22 19:0:12 Filled Auxbasis of size 104
T00 ERR ... 2026-10-22 19:0:12 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-10-22 19:0:12 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-10-22 19:0:12 After Mmn: memory in use 0.1325 GB, peak 0.1325 GB
T00 ERR ... 2026-10-22 19:0:12 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-10-22 19:0:12 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-10-22 19:0:12 Calculated exchange-correlation expectation values
T00 ERR ... 2026-10-22 19:0:12 Calculated Hartree exchange contribution
T00 ERR ... 2026-10-22 19:0:12 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... 2026-10-22 19:0:12 Building the screening; memory in use 0.1325 GB, peak 0.1325 GB
T00 ERR ... 2026-10-22 19:0:12 PPM modes with weight > 0: 53 of 104 (> 1e-3: 42, > 1e-2: 29)
T00 ERR ... 2026-10-22 19:0:12 Screening built; memory in use 0.1325 GB, peak 0.1325 GB
T00 ERR ... 2026-10-22 19:0:12 3 QP level(s) with two roots of comparable weight (second Z at least half the largest):
T00 ERR ...    Level =   13 chosen +1.180304 (Z = 0.236), other +1.258821 (Z = 0.214)
T00 ERR ...    Level =   14 chosen +1.185716 (Z = 0.249), other +1.262160 (Z = 0.219)
T00 ERR ...    Level =   15 chosen +1.187304 (Z = 0.255), other +1.264596 (Z = 0.225)
T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ...    DeltaHLGap = +0.215514 Hartree
T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
T00 ERR ...   Level =    1 DFT = -0.7122 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8241
T00 ERR ...   Level =    2 DFT = -0.4030 VXC = -0.3959 S-X = -0.5286 S-C = +0.0324 GWA = -0.5033
T00 ERR ...   Level =    3 DFT = -0.4014 VXC = -0.3967 S-X = -0.5298 S-C = +0.0328 GWA = -0.5015
T00 ERR ...   HOMO  =    4 DFT = -0.3991 VXC = -0.3970 S-X = -0.5300 S-C = +0.0329 GWA = -0.4993
T00 ERR ...   LUMO  =    5 DFT = +0.1607 VXC = -0.2418 S-X = -0.1018 S-C = -0.0246 GWA = +0.2761
T00 ERR ...   Level =    6 DFT = +0.2030 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3308
T00 ERR ...   Level =    7 DFT = +0.2082 VXC = -0.2612 S-X = -0.1097 S-C = -0.0239 GWA = +0.3358
T00 ERR ...   Level =    8 DFT = +0.2103 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3379
T00 ERR ...   Level =    9 DFT = +0.7241 VXC = -0.3183 S-X = -0.1082 S-C = -0.0636 GWA = +0.8706
T00 ERR ...   Level =   10 DFT = +0.7253 VXC = -0.3182 S-X = -0.1080 S-C = -0.0638 GWA = +0.8718
T00 ERR ...   Level =   11 DFT = +0.7279 VXC = -0.3177 S-X = -0.1073 S-C = -0.0643 GWA = +0.8740
T00 ERR ...   Level =   12 DFT = +1.0556 VXC = -0.4047 S-X = -0.1334 S-C = -0.0323 GWA = +1.2946
T00 ERR ...   Level =   13 DFT = +1.0854 VXC = -0.3963 S-X = -0.1274 S-C = -0.1740 GWA = +1.1803
T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873
T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
T00 ERR ...  GW timing summary (wall clock)
T00 ERR ...    part                                     calls    time [s]   per call      %
T00 ERR ...    exchange Sigma_x                             1        0.00      0.000    1.9
T00 ERR ...    dress Mmn for the environment                1        0.00      0.000    0.0
T00 ERR ...    screening: epsilon (RPA)                     2        0.00      0.000    3.1
T00 ERR ...    screening: PPM eigensolver, inverse          1        0.00      0.001   30.6
T00 ERR ...    screening: rotate Mmn (PPM frame)            1        0.00      0.000    7.0
T00 ERR ...    screening: other                             1        0.00      0.000    0.1
T00 ERR ...    QP equations (Sigma_c diagonal)              2        0.00      0.001   39.1
T00 ERR ...    not itemised                                          0.00              18.1
T00 ERR ...    total                                                 0.00
T00 ERR ... 2026-10-22 19:0:12 Sigma_c off-diagonal (136 pairs) took 0.000147 s
T00 ERR ... 2026-10-22 19:0:12 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-10-22 19:0:12 Full quasiparticle Hamiltonian
T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ...   Level =    0 PQP = -10.550595 DQP = -10.550780
T00 ERR ...   Level =    1 PQP = -0.824113 DQP = -0.824558
T00 ERR ...   Level =    2 PQP = -0.503318 DQP = -0.503595
T00 ERR ...   Level =    3 PQP = -0.501550 DQP = -0.501757
T00 ERR ...   HOMO  =    4 PQP = -0.499250 DQP = -0.499441
T00 ERR ...   LUMO  =    5 PQP = +0.276103 DQP = +0.267906
T00 ERR ...   Level =    6 PQP = +0.330783 DQP = +0.328896
T00 ERR ...   Level =    7 PQP = +0.335772 DQP = +0.334342
T00 ERR ...   Level =    8 PQP = +0.337930 DQP = +0.336525
T00 ERR ...   Level =    9 PQP = +0.870623 DQP = +0.868942
T00 ERR ...   Level =   10 PQP = +0.871775 DQP = +0.869913
T00 ERR ...   Level =   11 PQP = +0.873965 DQP = +0.871691
T00 ERR ...   Level =   12 PQP = +1.294582 DQP = +1.183176
T00 ERR ...   Level =   13 PQP = +1.180304 DQP = +1.189612
T00 ERR ...   Level =   14 PQP = +1.185716 DQP = +1.191518
T00 ERR ...   Level =   15 PQP = +1.187304 DQP = +1.289811
T00 ERR ...   Level =   16 PQP = +1.933792 DQP = +1.947622
T00 ERR ... 2026-10-22 19:0:12 Diagonalized QP Hamiltonian
T00 ERR ... 2026-10-22 19:0:12 GW calculation took 0.0653 seconds.
T00 ERR ... 2026-10-22 19:0:12 BSE screening at 0 Ha: screening: epsilon (RPA) 0.00 s, eigensolver 0.00 s, rotation 0.00 s
T00 ERR ... 2026-10-22 19:0:12 BSE direct terms (lower triangle, 2.88e-05 GB each): Hd kept; Hd2 kept; no --memory given, 4 GB for optional buffers
T00 ERR ... 2026-10-22 19:0:12 Setup Full triplet hamiltonian
T00 ERR ... 2026-10-22 19:0:12 Full BSE (Hermitian form, 60 pairs, 10 roots, tolerance 0.0001)
T00 ERR ... 2026-10-22 19:0:12 iter   1  subspace    24  max residual 1.46e-01  converged    0/10  guard roots 5.58e-02
T00 ERR ... 2026-10-22 19:0:12 iter   2  subspace    48  max residual 1.10e-02  converged    0/10  guard roots 1.23e-03
T00 ERR ... 2026-10-22 19:0:12 iter   3  subspace    60  max residual 4.12e-14  converged   10/10  guard roots 2.76e-14
T00 ERR ... 2026-10-22 19:0:12 Full BSE done: 3 iterations, 60 vectors through A and B, 0.00167 s
T00 ERR ... 2026-10-22 19:0:12 Solved BSE for triplets
T00 ERR ...   ====== triplet energies (eV) ======
T00 ERR ...    T =    1 Omega = +11.590396496369 eV  lamdba = +106.99 nm <FT> = +22.7896 <K_d> = -11.1992
T00 ERR ...
T00 ERR ...    T =    2 Omega = +11.768396479378 eV  lamdba = +105.37 nm <FT> = +22.9506 <K_d> = -11.1822
T00 ERR ...
T00 ERR ...    T =    3 Omega = +11.827062737472 eV  lamdba = +104.84 nm <FT> = +22.4835 <K_d> = -10.6565
T00 ERR ...
T00 ERR ...    T =    4 Omega = +11.875175501941 eV  lamdba = +104.42 nm <FT> = +22.4501 <K_d> = -10.5749
T00 ERR ...
T00 ERR ...    T =    5 Omega = +13.656648371168 eV  lamdba = +90.80 nm <FT> = +22.2470 <K_d> = -8.5903
T00 ERR ...
T00 ERR ...    T =    6 Omega = +13.750293407047 eV  lamdba = +90.18 nm <FT> = +22.2953 <K_d> = -8.5450
T00 ERR ...
T00 ERR ...    T =    7 Omega = +13.943274634608 eV  lamdba = +88.93 nm <FT> = +22.3952 <K_d> = -8.4520
T00 ERR ...
T00 ERR ...    T =    8 Omega = +14.129631369018 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017
T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%
T00 ERR ...
T00 ERR ...    T =    9 Omega = +14.226376403222 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154
T00 ERR ...
T00 ERR ...    T =   10 Omega = +14.374686059417 eV  lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913
T00 ERR ...            HOMO-2   -> LUMO+2    : 56.1%
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:12 BSE direct terms (lower triangle, 2.88e-05 GB each): Hd kept (reused); Hd2 kept (reused); no --memory given, 4 GB for optional buffers
T00 ERR ... 2026-10-22 19:0:12 Setup Full singlet hamiltonian
T00 ERR ... 2026-10-22 19:0:12 Full BSE (Hermitian form, 60 pairs, 10 roots, tolerance 0.0001)
T00 ERR ... 2026-10-22 19:0:12 iter   1  subspace    24  max residual 9.47e-02  converged    0/10  guard roots 2.41e-01
T00 ERR ... 2026-10-22 19:0:12 iter   2  subspace    48  max residual 4.36e-03  converged    0/10  guard roots 7.86e-03
T00 ERR ... 2026-10-22 19:0:12 iter   3  subspace    60  max residual 5.15e-14  converged   10/10  guard roots 4.77e-14
T00 ERR ... 2026-10-22 19:0:12 Full BSE done: 3 iterations, 60 vectors through A and B, 0.00173 s
T00 ERR ... 2026-10-22 19:0:12 Solved BSE for singlets
T00 ERR ...   ====== singlet energies (eV) ======
T00 ERR ...    S =    1 Omega = +13.838548105804 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9776 <K_d> = -8.3599
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5302 dy = -0.4089 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911
T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%
T00 ERR ...
T00 ERR ...    S =    2 Omega = +13.899935271631 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0287 <K_d> = -8.4227
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1896 dy = -0.6257 dz = -0.4731 |d|^2 = +0.6513 f = +0.2218
T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%
T00 ERR ...
T00 ERR ...    S =    3 Omega = +13.966237464819 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1860 <K_d> = -8.5771
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3190 dz = -0.6421 |d|^2 = +0.9014 f = +0.3084
T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%
T00 ERR ...
T00 ERR ...    S =    4 Omega = +14.551146358948 eV  lamdba = +85.22 nm <FT> = +22.7162 <K_x> = +0.3387 <K_d> = -8.5038
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0702 dz = -0.0443 |d|^2 = +0.0359 f = +0.0128
T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%
T00 ERR ...
T00 ERR ...    S =    5 Omega = +14.601160097940 eV  lamdba = +84.92 nm <FT> = +22.7822 <K_x> = +0.3233 <K_d> = -8.5043
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0460 dy = -0.1295 dz = -0.2161 |d|^2 = +0.0656 f = +0.0235
T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%
T00 ERR ...
T00 ERR ...    S =    6 Omega = +14.637501773203 eV  lamdba = +84.71 nm <FT> = +22.8481 <K_x> = +0.2777 <K_d> = -8.4883
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1206 dy = -0.0280 dz = +0.0821 |d|^2 = +0.0221 f = +0.0079
T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%
T00 ERR ...
T00 ERR ...    S =    7 Omega = +14.990781877848 eV  lamdba = +82.72 nm <FT> = +22.8544 <K_x> = +0.7066 <K_d> = -8.5701
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0540 dy = -0.0878 dz = -0.0594 |d|^2 = +0.0142 f = +0.0052
T00 ERR ...
T00 ERR ...    S =    8 Omega = +15.014787476895 eV  lamdba = +82.59 nm <FT> = +22.9068 <K_x> = +0.6670 <K_d> = -8.5591
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0179 dy = +0.0439 dz = -0.0304 |d|^2 = +0.0032 f = +0.0012
T00 ERR ...            HOMO-2   -> LUMO+3    : 70.5%
T00 ERR ...
T00 ERR ...    S =    9 Omega = +15.999023670950 eV  lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1886 <K_d> = -9.3578
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8941 dy = +0.8747 dz = -0.5874 |d|^2 = +1.9095 f = +0.7484
T00 ERR ...            HOMO-2   -> LUMO+1    : 60.4%
T00 ERR ...
T00 ERR ...    S =   10 Omega = +16.031827252102 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4730
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4419 dy = +1.0819 dz = +0.8252 |d|^2 = +2.0467 f = +0.8039
T00 ERR ...
T00 ERR ... 2026-10-22 19:0:12 BSE calculation took 0.0056 seconds.
T00 ERR ... 2026-10-22 19:0:12 End of GWBSE: memory in use 0.1325 GB, peak 0.1325 GB
T00 ERR ... 2026-10-22 19:0:12 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-10-22 19:0:12 Evaluating polarregion 1
T00 ERR ... 2026-10-22 19:0:12 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-10-22 19:0:13 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-10-22 19:0:13 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-10-22 19:0:13 CG: #iterations: 1, estimated error: 4.48e-05
T00 ERR ...   Total static energy [hrt]= 0.0009102654542
T00 ERR ...   Total polar energy [hrt]= 0.000814011933
T00 ERR ...  Total energy [hrt]= 0.001724277387
T00 ERR ... 2026-10-22 19:0:13 Evaluating staticregion 2
T00 ERR ... 2026-10-22 19:0:13 Writing checkpoint to checkpoint_iter_9.hdf5
T00 ERR ...  Region:qmregion 0 is converged deltaE=-2.33378946e-06 RMS Dmat=4.187564938e-05 MaxDmat=0.00012761944 (orthonormal basis; AO basis: RMS 0.000136305 Max 0.000785639)
T00 ERR ... 2026-10-22 19:0:13 Region:polarregion 1 is converged deltaE=1.367219363e-06
T00 ERR ... 2026-10-22 19:0:13 --Total Energy all regions -39.73211261
T00 ERR ... 2026-10-22 19:0:13 Job converged after 9 iterations.
T00 ERR ... Next State is: s1
T00 ERR ... Reporting job results

T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Sync did not yield any new jobs.
T00 ERR ... Next job: ID = - (none available)
MST ERR Assign jobs from stack
Changes have not been written to state file.

Finally, save the results. We could read them in but that is a bit pointless. Maybe check out how to turn a checkpoint file into an or orbfile (look at the scripts) and visualise it with the gencube tool.

#!xtp_parallel -e qmmm -o OPTIONFILES/qmmm.xml -f state.hdf5 -j "read"