Changes between Initial Version and Version 1 of Ticket #17338


Ignore:
Timestamp:
Apr 9, 2025, 10:00:10 AM (8 months ago)
Author:
Eric Pettersen
Comment:

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  • Ticket #17338

    • Property Component Unassigned → Third Party
    • Property Owner set to Tony Schaefer
    • Property Platform → all
    • Property Project → ChimeraX
    • Property Status new → assigned
    • Property Summary ChimeraX bug report submission → SEQCROW: read ORCA output: could not convert string to float: '( -0.0'

  • Ticket #17338 – Description

    initial v1  
    23742374| 89> 
    23752375 
    2376 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2377 the following data has been read: error, multiplicity, charge, n_basis, 
    2378 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    2379 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    2380 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    2381 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2382 an error occured while reading the ORCA output file 
    2383 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2384 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    2385 -3140.22 ) ( -0.00 , -0.05 ) 
    2386  
    2387 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2388 the following data has been read: error, multiplicity, charge, n_basis, 
    2389 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    2390 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    2391 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    2392 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2393 INPUT FILE 
    2394  
    2395 ================================================================================ 
    2396 NAME = Bi_SOC.inp 
    2397 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    2398 | 2> 
    2399 | 3> %TDDFT NROOTS 25 
    2400 | 4> DOSOC TRUE 
    2401 | 5> TDA FALSE 
    2402 | 6> END 
    2403 | 7> 
    2404 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    2405 | 9> END 
    2406 | 10> 
    2407 | 11> %maxcore 2000 
    2408 | 12> 
    2409 | 13> %pal 
    2410 | 14> nprocs 12 
    2411 | 15> end 
    2412 | 16> 
    2413 | 17> * xyz 0 1 
    2414 | 18> 83 2.087667 -0.000006 0.240438 
    2415 | 19> 7 -0.722927 -1.283564 -0.590160 
    2416 | 20> 7 0.780328 -2.841111 -0.865204 
    2417 | 21> 7 -0.722946 1.283803 -0.589769 
    2418 | 22> 7 0.780342 2.841352 -0.864592 
    2419 | 23> 6 0.591892 -1.549430 -0.473449 
    2420 | 24> 6 -1.368830 -2.404456 -1.056748 
    2421 | 25> 1 -2.442504 -2.422303 -1.213077 
    2422 | 26> 6 -0.441020 -3.379910 -1.230352 
    2423 | 27> 1 -0.562202 -4.401319 -1.569019 
    2424 | 28> 6 2.079684 -3.548714 -0.969445 
    2425 | 29> 6 2.827188 -3.432702 0.358577 
    2426 | 30> 1 3.152953 -2.404579 0.569640 
    2427 | 31> 1 2.197191 -3.772086 1.193434 
    2428 | 32> 1 3.735026 -4.052325 0.327173 
    2429 | 33> 6 2.880588 -2.941690 -2.121368 
    2430 | 34> 1 2.340868 -3.071433 -3.071403 
    2431 | 35> 1 3.044465 -1.864918 -1.959166 
    2432 | 36> 1 3.859185 -3.437304 -2.205090 
    2433 | 37> 6 1.833016 -5.030163 -1.247417 
    2434 | 38> 1 1.229672 -5.499777 -0.456228 
    2435 | 39> 1 1.341645 -5.192451 -2.217409 
    2436 | 40> 1 2.803010 -5.545025 -1.282487 
    2437 | 41> 6 0.591897 1.549559 -0.473190 
    2438 | 42> 6 -1.368876 2.404872 -1.055882 
    2439 | 43> 1 -2.442571 2.422814 -1.212066 
    2440 | 44> 6 -0.441043 3.380333 -1.229347 
    2441 | 45> 1 -0.562226 4.401842 -1.567709 
    2442 | 46> 6 2.079725 3.548932 -0.968696 
    2443 | 47> 6 2.827026 3.432959 0.359443 
    2444 | 48> 1 2.197012 3.772739 1.194130 
    2445 | 49> 1 3.152358 2.404767 0.570836 
    2446 | 50> 1 3.735079 4.052266 0.328044 
    2447 | 51> 6 2.880767 2.941894 -2.120510 
    2448 | 52> 1 3.044676 1.865128 -1.958307 
    2449 | 53> 1 2.341144 3.071607 -3.070602 
    2450 | 54> 1 3.859354 3.437545 -2.204129 
    2451 | 55> 6 1.833137 5.030376 -1.246780 
    2452 | 56> 1 1.341794 5.192600 -2.216798 
    2453 | 57> 1 1.229808 5.500099 -0.455645 
    2454 | 58> 1 2.803162 5.545180 -1.281858 
    2455 | 59> 6 -1.425573 -0.000240 1.564746 
    2456 | 60> 6 -1.454734 -1.191981 2.300664 
    2457 | 61> 1 -1.438611 -2.150559 1.772074 
    2458 | 62> 6 -1.498438 -1.196708 3.693008 
    2459 | 63> 1 -1.517218 -2.149726 4.231254 
    2460 | 64> 6 -1.516109 -0.000716 4.418659 
    2461 | 65> 6 -1.498565 1.195518 3.693405 
    2462 | 66> 1 -1.517446 2.148364 4.231954 
    2463 | 67> 6 -1.454858 1.191261 2.301058 
    2464 | 68> 1 -1.438835 2.150023 1.772805 
    2465 | 69> 6 -1.521565 -0.000961 5.920459 
    2466 | 70> 1 -0.493824 -0.000693 6.322221 
    2467 | 71> 1 -2.027515 0.889255 6.323092 
    2468 | 72> 1 -2.026951 -0.891632 6.322796 
    2469 | 73> 6 -2.978046 0.000118 -0.646992 
    2470 | 74> 6 -3.210226 0.000387 -2.035249 
    2471 | 75> 1 -2.355365 0.000545 -2.720246 
    2472 | 76> 6 -4.494468 0.000420 -2.568700 
    2473 | 77> 1 -4.631459 0.000599 -3.654844 
    2474 | 78> 6 -5.620878 0.000200 -1.732934 
    2475 | 79> 6 -5.402668 -0.000076 -0.353731 
    2476 | 80> 1 -6.262348 -0.000294 0.323388 
    2477 | 81> 6 -4.109548 -0.000107 0.174887 
    2478 | 82> 1 -3.976434 -0.000333 1.260187 
    2479 | 83> 6 -7.006606 0.000463 -2.311382 
    2480 | 84> 1 -7.177030 0.886959 -2.943501 
    2481 | 85> 1 -7.175919 -0.883630 -2.947122 
    2482 | 86> 1 -7.772077 -0.001572 -1.522490 
    2483 | 87> 5 -1.469006 0.000019 -0.051702 
    2484 | 88> * 
    2485 | 89> 
    2486  
    2487 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2488 the following data has been read: error, multiplicity, charge, n_basis, 
    2489 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    2490 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    2491 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    2492 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2493 an error occured while reading the ORCA output file 
    2494 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2495 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    2496 -3140.22 ) ( -0.00 , -0.05 ) 
    2497  
    2498 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2499 the following data has been read: error, multiplicity, charge, n_basis, 
    2500 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    2501 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    2502 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    2503 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2504 INPUT FILE 
    2505  
    2506 ================================================================================ 
    2507 NAME = Bi_SOC.inp 
    2508 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    2509 | 2> 
    2510 | 3> %TDDFT NROOTS 25 
    2511 | 4> DOSOC TRUE 
    2512 | 5> TDA FALSE 
    2513 | 6> END 
    2514 | 7> 
    2515 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    2516 | 9> END 
    2517 | 10> 
    2518 | 11> %maxcore 2000 
    2519 | 12> 
    2520 | 13> %pal 
    2521 | 14> nprocs 12 
    2522 | 15> end 
    2523 | 16> 
    2524 | 17> * xyz 0 1 
    2525 | 18> 83 2.087667 -0.000006 0.240438 
    2526 | 19> 7 -0.722927 -1.283564 -0.590160 
    2527 | 20> 7 0.780328 -2.841111 -0.865204 
    2528 | 21> 7 -0.722946 1.283803 -0.589769 
    2529 | 22> 7 0.780342 2.841352 -0.864592 
    2530 | 23> 6 0.591892 -1.549430 -0.473449 
    2531 | 24> 6 -1.368830 -2.404456 -1.056748 
    2532 | 25> 1 -2.442504 -2.422303 -1.213077 
    2533 | 26> 6 -0.441020 -3.379910 -1.230352 
    2534 | 27> 1 -0.562202 -4.401319 -1.569019 
    2535 | 28> 6 2.079684 -3.548714 -0.969445 
    2536 | 29> 6 2.827188 -3.432702 0.358577 
    2537 | 30> 1 3.152953 -2.404579 0.569640 
    2538 | 31> 1 2.197191 -3.772086 1.193434 
    2539 | 32> 1 3.735026 -4.052325 0.327173 
    2540 | 33> 6 2.880588 -2.941690 -2.121368 
    2541 | 34> 1 2.340868 -3.071433 -3.071403 
    2542 | 35> 1 3.044465 -1.864918 -1.959166 
    2543 | 36> 1 3.859185 -3.437304 -2.205090 
    2544 | 37> 6 1.833016 -5.030163 -1.247417 
    2545 | 38> 1 1.229672 -5.499777 -0.456228 
    2546 | 39> 1 1.341645 -5.192451 -2.217409 
    2547 | 40> 1 2.803010 -5.545025 -1.282487 
    2548 | 41> 6 0.591897 1.549559 -0.473190 
    2549 | 42> 6 -1.368876 2.404872 -1.055882 
    2550 | 43> 1 -2.442571 2.422814 -1.212066 
    2551 | 44> 6 -0.441043 3.380333 -1.229347 
    2552 | 45> 1 -0.562226 4.401842 -1.567709 
    2553 | 46> 6 2.079725 3.548932 -0.968696 
    2554 | 47> 6 2.827026 3.432959 0.359443 
    2555 | 48> 1 2.197012 3.772739 1.194130 
    2556 | 49> 1 3.152358 2.404767 0.570836 
    2557 | 50> 1 3.735079 4.052266 0.328044 
    2558 | 51> 6 2.880767 2.941894 -2.120510 
    2559 | 52> 1 3.044676 1.865128 -1.958307 
    2560 | 53> 1 2.341144 3.071607 -3.070602 
    2561 | 54> 1 3.859354 3.437545 -2.204129 
    2562 | 55> 6 1.833137 5.030376 -1.246780 
    2563 | 56> 1 1.341794 5.192600 -2.216798 
    2564 | 57> 1 1.229808 5.500099 -0.455645 
    2565 | 58> 1 2.803162 5.545180 -1.281858 
    2566 | 59> 6 -1.425573 -0.000240 1.564746 
    2567 | 60> 6 -1.454734 -1.191981 2.300664 
    2568 | 61> 1 -1.438611 -2.150559 1.772074 
    2569 | 62> 6 -1.498438 -1.196708 3.693008 
    2570 | 63> 1 -1.517218 -2.149726 4.231254 
    2571 | 64> 6 -1.516109 -0.000716 4.418659 
    2572 | 65> 6 -1.498565 1.195518 3.693405 
    2573 | 66> 1 -1.517446 2.148364 4.231954 
    2574 | 67> 6 -1.454858 1.191261 2.301058 
    2575 | 68> 1 -1.438835 2.150023 1.772805 
    2576 | 69> 6 -1.521565 -0.000961 5.920459 
    2577 | 70> 1 -0.493824 -0.000693 6.322221 
    2578 | 71> 1 -2.027515 0.889255 6.323092 
    2579 | 72> 1 -2.026951 -0.891632 6.322796 
    2580 | 73> 6 -2.978046 0.000118 -0.646992 
    2581 | 74> 6 -3.210226 0.000387 -2.035249 
    2582 | 75> 1 -2.355365 0.000545 -2.720246 
    2583 | 76> 6 -4.494468 0.000420 -2.568700 
    2584 | 77> 1 -4.631459 0.000599 -3.654844 
    2585 | 78> 6 -5.620878 0.000200 -1.732934 
    2586 | 79> 6 -5.402668 -0.000076 -0.353731 
    2587 | 80> 1 -6.262348 -0.000294 0.323388 
    2588 | 81> 6 -4.109548 -0.000107 0.174887 
    2589 | 82> 1 -3.976434 -0.000333 1.260187 
    2590 | 83> 6 -7.006606 0.000463 -2.311382 
    2591 | 84> 1 -7.177030 0.886959 -2.943501 
    2592 | 85> 1 -7.175919 -0.883630 -2.947122 
    2593 | 86> 1 -7.772077 -0.001572 -1.522490 
    2594 | 87> 5 -1.469006 0.000019 -0.051702 
    2595 | 88> * 
    2596 | 89> 
    2597  
    2598 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2599 the following data has been read: error, multiplicity, charge, n_basis, 
    2600 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    2601 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    2602 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    2603  
    2604 Traceback (most recent call last): 
    2605 File "C:\Program Files\ChimeraX 1.9\bin\Lib\site-
    2606 packages\chimerax\open_command\dialog.py", line 334, in _qt_safe 
    2607 run(session, "open " + " ".join([FileNameArg.unparse(p) for p in paths]) + ("" 
    2608 File "C:\Program Files\ChimeraX 1.9\bin\Lib\site-
    2609 packages\chimerax\core\commands\run.py", line 49, in run 
    2610 results = command.run(text, log=log, return_json=return_json) 
    2611 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    2612 File "C:\Program Files\ChimeraX 1.9\bin\Lib\site-
    2613 packages\chimerax\core\commands\cli.py", line 3213, in run 
    2614 result = ci.function(session, **kw_args) 
    2615 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    2616 File "C:\Program Files\ChimeraX 1.9\bin\Lib\site-
    2617 packages\chimerax\open_command\cmd.py", line 132, in cmd_open 
    2618 models = Command(session, registry=registry).run(provider_cmd_text,
    2619 log=log)[0] 
    2620 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    2621 File "C:\Program Files\ChimeraX 1.9\bin\Lib\site-
    2622 packages\chimerax\core\commands\cli.py", line 3213, in run 
    2623 result = ci.function(session, **kw_args) 
    2624 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    2625 File "C:\Program Files\ChimeraX 1.9\bin\Lib\site-
    2626 packages\chimerax\open_command\cmd.py", line 215, in provider_open 
    2627 models, status = collated_open(session, None, [data], data_format,
    2628 _add_models, 
    2629 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    2630 File "C:\Program Files\ChimeraX 1.9\bin\Lib\site-
    2631 packages\chimerax\open_command\cmd.py", line 526, in collated_open 
    2632 return remember_data_format() 
    2633 ^^^^^^^^^^^^^^^^^^^^^^ 
    2634 File "C:\Program Files\ChimeraX 1.9\bin\Lib\site-
    2635 packages\chimerax\open_command\cmd.py", line 497, in remember_data_format 
    2636 models, status = func(*func_args, **func_kw) 
    2637 ^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    2638 File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    2639 packages\SEQCROW\\__init__.py", line 596, in open 
    2640 return open_aarontools( 
    2641 ^^^^^^^^^^^^^^^^ 
    2642 File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    2643 packages\SEQCROW\io.py", line 46, in open_aarontools 
    2644 raise e 
    2645 File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    2646 packages\SEQCROW\io.py", line 33, in open_aarontools 
    2647 fr = FileReader( 
    2648 ^^^^^^^^^^^ 
    2649 File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    2650 packages\AaronTools\fileIO.py", line 1630, in __init__ 
    2651 self.read_orca_out(f, get_all, just_geom, log=None) 
    2652 File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    2653 packages\AaronTools\fileIO.py", line 3189, in read_orca_out 
    2654 raise e 
    2655 File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    2656 packages\AaronTools\fileIO.py", line 3000, in read_orca_out 
    2657 re_y = float(line[71:78]) 
    2658 ^^^^^^^^^^^^^^^^^^ 
    2659 ValueError: could not convert string to float: '( -0.0' 
    2660  
    2661 ValueError: could not convert string to float: '( -0.0' 
    2662  
    2663 File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    2664 packages\AaronTools\fileIO.py", line 3000, in read_orca_out 
    2665 re_y = float(line[71:78]) 
    2666 ^^^^^^^^^^^^^^^^^^ 
    2667  
    2668 See log for complete Python traceback. 
    2669  
     2376[deleted to fit within ticket size limits]
    26702377
    2671 > open C:/Users/User1/Downloads/MeBiH_mon_M062X.out
    2672 
    2673 Opened MeBiH_mon_M062X.out as an ORCA output file 
    2674 
    2675 > ui tool show "UV/Vis Spectrum"
    2676 
    2677 > close session
    2678 
    2679 > open C:\Users\User1\Downloads\MeBiH_mon.out format out
    2680 
    2681 Opened MeBiH_mon.out as an ORCA output file 
    2682 
    2683 > ui tool show "UV/Vis Spectrum"
    2684 
    2685 > close session
    2686 
    2687 > open C:\Users\User1\Downloads\MeBiH.out format out
    2688 
    2689 Opened MeBiH.out as an ORCA output file 
    2690 
    2691 > ui tool show "UV/Vis Spectrum"
    2692 
    2693 > close session
    2694 
    2695 > open C:\Users\User1\Downloads\MeBiH_mon.out format out
    2696 
    2697 Opened MeBiH_mon.out as an ORCA output file 
    2698 
    2699 > ui tool show "UV/Vis Spectrum"
    2700 
    2701 > close session
    2702 
    2703 > open C:\Users\User1\Downloads\MeBiH_mon_M062X.out format out
    2704 
    2705 Opened MeBiH_mon_M062X.out as an ORCA output file 
    2706 
    2707 > ui tool show "UV/Vis Spectrum"
    2708 
    2709 > close session
    2710 
    2711 > open C:/Users/User1/Downloads/Sb_SOC_C6H6.out
    2712 
    2713 Opened Sb_SOC_C6H6.out as an ORCA output file 
    2714 
    2715 > ui tool show "UV/Vis Spectrum"
    2716 
    2717 > open C:/Users/User1/Downloads/Bi_SOC_C6H6.out
    2718 
    2719 Summary of feedback from opening C:/Users/User1/Downloads/Bi_SOC_C6H6.out 
    2720 --- 
    2721 error | unable to open Bi_SOC_C6H6.out as a ORCA output file 
    2722 warnings | WARNING AaronTools.fileIO.FileReader.read_orca_out   
    2723 an error occured while reading the ORCA output file 
    2724 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2725 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    2726 -3140.22 ) ( -0.00 , -0.05 ) 
    2727  
    2728 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2729 the following data has been read: error, multiplicity, charge, n_basis, 
    2730 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    2731 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    2732 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    2733 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2734 INPUT FILE 
    2735  
    2736 ================================================================================ 
    2737 NAME = Bi_SOC.inp 
    2738 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    2739 | 2> 
    2740 | 3> %TDDFT NROOTS 25 
    2741 | 4> DOSOC TRUE 
    2742 | 5> TDA FALSE 
    2743 | 6> END 
    2744 | 7> 
    2745 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    2746 | 9> END 
    2747 | 10> 
    2748 | 11> %maxcore 2000 
    2749 | 12> 
    2750 | 13> %pal 
    2751 | 14> nprocs 12 
    2752 | 15> end 
    2753 | 16> 
    2754 | 17> * xyz 0 1 
    2755 | 18> 83 2.087667 -0.000006 0.240438 
    2756 | 19> 7 -0.722927 -1.283564 -0.590160 
    2757 | 20> 7 0.780328 -2.841111 -0.865204 
    2758 | 21> 7 -0.722946 1.283803 -0.589769 
    2759 | 22> 7 0.780342 2.841352 -0.864592 
    2760 | 23> 6 0.591892 -1.549430 -0.473449 
    2761 | 24> 6 -1.368830 -2.404456 -1.056748 
    2762 | 25> 1 -2.442504 -2.422303 -1.213077 
    2763 | 26> 6 -0.441020 -3.379910 -1.230352 
    2764 | 27> 1 -0.562202 -4.401319 -1.569019 
    2765 | 28> 6 2.079684 -3.548714 -0.969445 
    2766 | 29> 6 2.827188 -3.432702 0.358577 
    2767 | 30> 1 3.152953 -2.404579 0.569640 
    2768 | 31> 1 2.197191 -3.772086 1.193434 
    2769 | 32> 1 3.735026 -4.052325 0.327173 
    2770 | 33> 6 2.880588 -2.941690 -2.121368 
    2771 | 34> 1 2.340868 -3.071433 -3.071403 
    2772 | 35> 1 3.044465 -1.864918 -1.959166 
    2773 | 36> 1 3.859185 -3.437304 -2.205090 
    2774 | 37> 6 1.833016 -5.030163 -1.247417 
    2775 | 38> 1 1.229672 -5.499777 -0.456228 
    2776 | 39> 1 1.341645 -5.192451 -2.217409 
    2777 | 40> 1 2.803010 -5.545025 -1.282487 
    2778 | 41> 6 0.591897 1.549559 -0.473190 
    2779 | 42> 6 -1.368876 2.404872 -1.055882 
    2780 | 43> 1 -2.442571 2.422814 -1.212066 
    2781 | 44> 6 -0.441043 3.380333 -1.229347 
    2782 | 45> 1 -0.562226 4.401842 -1.567709 
    2783 | 46> 6 2.079725 3.548932 -0.968696 
    2784 | 47> 6 2.827026 3.432959 0.359443 
    2785 | 48> 1 2.197012 3.772739 1.194130 
    2786 | 49> 1 3.152358 2.404767 0.570836 
    2787 | 50> 1 3.735079 4.052266 0.328044 
    2788 | 51> 6 2.880767 2.941894 -2.120510 
    2789 | 52> 1 3.044676 1.865128 -1.958307 
    2790 | 53> 1 2.341144 3.071607 -3.070602 
    2791 | 54> 1 3.859354 3.437545 -2.204129 
    2792 | 55> 6 1.833137 5.030376 -1.246780 
    2793 | 56> 1 1.341794 5.192600 -2.216798 
    2794 | 57> 1 1.229808 5.500099 -0.455645 
    2795 | 58> 1 2.803162 5.545180 -1.281858 
    2796 | 59> 6 -1.425573 -0.000240 1.564746 
    2797 | 60> 6 -1.454734 -1.191981 2.300664 
    2798 | 61> 1 -1.438611 -2.150559 1.772074 
    2799 | 62> 6 -1.498438 -1.196708 3.693008 
    2800 | 63> 1 -1.517218 -2.149726 4.231254 
    2801 | 64> 6 -1.516109 -0.000716 4.418659 
    2802 | 65> 6 -1.498565 1.195518 3.693405 
    2803 | 66> 1 -1.517446 2.148364 4.231954 
    2804 | 67> 6 -1.454858 1.191261 2.301058 
    2805 | 68> 1 -1.438835 2.150023 1.772805 
    2806 | 69> 6 -1.521565 -0.000961 5.920459 
    2807 | 70> 1 -0.493824 -0.000693 6.322221 
    2808 | 71> 1 -2.027515 0.889255 6.323092 
    2809 | 72> 1 -2.026951 -0.891632 6.322796 
    2810 | 73> 6 -2.978046 0.000118 -0.646992 
    2811 | 74> 6 -3.210226 0.000387 -2.035249 
    2812 | 75> 1 -2.355365 0.000545 -2.720246 
    2813 | 76> 6 -4.494468 0.000420 -2.568700 
    2814 | 77> 1 -4.631459 0.000599 -3.654844 
    2815 | 78> 6 -5.620878 0.000200 -1.732934 
    2816 | 79> 6 -5.402668 -0.000076 -0.353731 
    2817 | 80> 1 -6.262348 -0.000294 0.323388 
    2818 | 81> 6 -4.109548 -0.000107 0.174887 
    2819 | 82> 1 -3.976434 -0.000333 1.260187 
    2820 | 83> 6 -7.006606 0.000463 -2.311382 
    2821 | 84> 1 -7.177030 0.886959 -2.943501 
    2822 | 85> 1 -7.175919 -0.883630 -2.947122 
    2823 | 86> 1 -7.772077 -0.001572 -1.522490 
    2824 | 87> 5 -1.469006 0.000019 -0.051702 
    2825 | 88> * 
    2826 | 89> 
    2827  
    2828 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2829 the following data has been read: error, multiplicity, charge, n_basis, 
    2830 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    2831 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    2832 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    2833 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2834 an error occured while reading the ORCA output file 
    2835 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2836 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    2837 -3140.22 ) ( -0.00 , -0.05 ) 
    2838  
    2839 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2840 the following data has been read: error, multiplicity, charge, n_basis, 
    2841 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    2842 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    2843 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    2844 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2845 INPUT FILE 
    2846  
    2847 ================================================================================ 
    2848 NAME = Bi_SOC.inp 
    2849 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    2850 | 2> 
    2851 | 3> %TDDFT NROOTS 25 
    2852 | 4> DOSOC TRUE 
    2853 | 5> TDA FALSE 
    2854 | 6> END 
    2855 | 7> 
    2856 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    2857 | 9> END 
    2858 | 10> 
    2859 | 11> %maxcore 2000 
    2860 | 12> 
    2861 | 13> %pal 
    2862 | 14> nprocs 12 
    2863 | 15> end 
    2864 | 16> 
    2865 | 17> * xyz 0 1 
    2866 | 18> 83 2.087667 -0.000006 0.240438 
    2867 | 19> 7 -0.722927 -1.283564 -0.590160 
    2868 | 20> 7 0.780328 -2.841111 -0.865204 
    2869 | 21> 7 -0.722946 1.283803 -0.589769 
    2870 | 22> 7 0.780342 2.841352 -0.864592 
    2871 | 23> 6 0.591892 -1.549430 -0.473449 
    2872 | 24> 6 -1.368830 -2.404456 -1.056748 
    2873 | 25> 1 -2.442504 -2.422303 -1.213077 
    2874 | 26> 6 -0.441020 -3.379910 -1.230352 
    2875 | 27> 1 -0.562202 -4.401319 -1.569019 
    2876 | 28> 6 2.079684 -3.548714 -0.969445 
    2877 | 29> 6 2.827188 -3.432702 0.358577 
    2878 | 30> 1 3.152953 -2.404579 0.569640 
    2879 | 31> 1 2.197191 -3.772086 1.193434 
    2880 | 32> 1 3.735026 -4.052325 0.327173 
    2881 | 33> 6 2.880588 -2.941690 -2.121368 
    2882 | 34> 1 2.340868 -3.071433 -3.071403 
    2883 | 35> 1 3.044465 -1.864918 -1.959166 
    2884 | 36> 1 3.859185 -3.437304 -2.205090 
    2885 | 37> 6 1.833016 -5.030163 -1.247417 
    2886 | 38> 1 1.229672 -5.499777 -0.456228 
    2887 | 39> 1 1.341645 -5.192451 -2.217409 
    2888 | 40> 1 2.803010 -5.545025 -1.282487 
    2889 | 41> 6 0.591897 1.549559 -0.473190 
    2890 | 42> 6 -1.368876 2.404872 -1.055882 
    2891 | 43> 1 -2.442571 2.422814 -1.212066 
    2892 | 44> 6 -0.441043 3.380333 -1.229347 
    2893 | 45> 1 -0.562226 4.401842 -1.567709 
    2894 | 46> 6 2.079725 3.548932 -0.968696 
    2895 | 47> 6 2.827026 3.432959 0.359443 
    2896 | 48> 1 2.197012 3.772739 1.194130 
    2897 | 49> 1 3.152358 2.404767 0.570836 
    2898 | 50> 1 3.735079 4.052266 0.328044 
    2899 | 51> 6 2.880767 2.941894 -2.120510 
    2900 | 52> 1 3.044676 1.865128 -1.958307 
    2901 | 53> 1 2.341144 3.071607 -3.070602 
    2902 | 54> 1 3.859354 3.437545 -2.204129 
    2903 | 55> 6 1.833137 5.030376 -1.246780 
    2904 | 56> 1 1.341794 5.192600 -2.216798 
    2905 | 57> 1 1.229808 5.500099 -0.455645 
    2906 | 58> 1 2.803162 5.545180 -1.281858 
    2907 | 59> 6 -1.425573 -0.000240 1.564746 
    2908 | 60> 6 -1.454734 -1.191981 2.300664 
    2909 | 61> 1 -1.438611 -2.150559 1.772074 
    2910 | 62> 6 -1.498438 -1.196708 3.693008 
    2911 | 63> 1 -1.517218 -2.149726 4.231254 
    2912 | 64> 6 -1.516109 -0.000716 4.418659 
    2913 | 65> 6 -1.498565 1.195518 3.693405 
    2914 | 66> 1 -1.517446 2.148364 4.231954 
    2915 | 67> 6 -1.454858 1.191261 2.301058 
    2916 | 68> 1 -1.438835 2.150023 1.772805 
    2917 | 69> 6 -1.521565 -0.000961 5.920459 
    2918 | 70> 1 -0.493824 -0.000693 6.322221 
    2919 | 71> 1 -2.027515 0.889255 6.323092 
    2920 | 72> 1 -2.026951 -0.891632 6.322796 
    2921 | 73> 6 -2.978046 0.000118 -0.646992 
    2922 | 74> 6 -3.210226 0.000387 -2.035249 
    2923 | 75> 1 -2.355365 0.000545 -2.720246 
    2924 | 76> 6 -4.494468 0.000420 -2.568700 
    2925 | 77> 1 -4.631459 0.000599 -3.654844 
    2926 | 78> 6 -5.620878 0.000200 -1.732934 
    2927 | 79> 6 -5.402668 -0.000076 -0.353731 
    2928 | 80> 1 -6.262348 -0.000294 0.323388 
    2929 | 81> 6 -4.109548 -0.000107 0.174887 
    2930 | 82> 1 -3.976434 -0.000333 1.260187 
    2931 | 83> 6 -7.006606 0.000463 -2.311382 
    2932 | 84> 1 -7.177030 0.886959 -2.943501 
    2933 | 85> 1 -7.175919 -0.883630 -2.947122 
    2934 | 86> 1 -7.772077 -0.001572 -1.522490 
    2935 | 87> 5 -1.469006 0.000019 -0.051702 
    2936 | 88> * 
    2937 | 89> 
    2938  
    2939 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2940 the following data has been read: error, multiplicity, charge, n_basis, 
    2941 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    2942 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    2943 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    2944 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2945 an error occured while reading the ORCA output file 
    2946 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2947 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    2948 -3140.22 ) ( -0.00 , -0.05 ) 
    2949  
    2950 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2951 the following data has been read: error, multiplicity, charge, n_basis, 
    2952 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    2953 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    2954 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    2955 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2956 INPUT FILE 
    2957  
    2958 ================================================================================ 
    2959 NAME = Bi_SOC.inp 
    2960 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    2961 | 2> 
    2962 | 3> %TDDFT NROOTS 25 
    2963 | 4> DOSOC TRUE 
    2964 | 5> TDA FALSE 
    2965 | 6> END 
    2966 | 7> 
    2967 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    2968 | 9> END 
    2969 | 10> 
    2970 | 11> %maxcore 2000 
    2971 | 12> 
    2972 | 13> %pal 
    2973 | 14> nprocs 12 
    2974 | 15> end 
    2975 | 16> 
    2976 | 17> * xyz 0 1 
    2977 | 18> 83 2.087667 -0.000006 0.240438 
    2978 | 19> 7 -0.722927 -1.283564 -0.590160 
    2979 | 20> 7 0.780328 -2.841111 -0.865204 
    2980 | 21> 7 -0.722946 1.283803 -0.589769 
    2981 | 22> 7 0.780342 2.841352 -0.864592 
    2982 | 23> 6 0.591892 -1.549430 -0.473449 
    2983 | 24> 6 -1.368830 -2.404456 -1.056748 
    2984 | 25> 1 -2.442504 -2.422303 -1.213077 
    2985 | 26> 6 -0.441020 -3.379910 -1.230352 
    2986 | 27> 1 -0.562202 -4.401319 -1.569019 
    2987 | 28> 6 2.079684 -3.548714 -0.969445 
    2988 | 29> 6 2.827188 -3.432702 0.358577 
    2989 | 30> 1 3.152953 -2.404579 0.569640 
    2990 | 31> 1 2.197191 -3.772086 1.193434 
    2991 | 32> 1 3.735026 -4.052325 0.327173 
    2992 | 33> 6 2.880588 -2.941690 -2.121368 
    2993 | 34> 1 2.340868 -3.071433 -3.071403 
    2994 | 35> 1 3.044465 -1.864918 -1.959166 
    2995 | 36> 1 3.859185 -3.437304 -2.205090 
    2996 | 37> 6 1.833016 -5.030163 -1.247417 
    2997 | 38> 1 1.229672 -5.499777 -0.456228 
    2998 | 39> 1 1.341645 -5.192451 -2.217409 
    2999 | 40> 1 2.803010 -5.545025 -1.282487 
    3000 | 41> 6 0.591897 1.549559 -0.473190 
    3001 | 42> 6 -1.368876 2.404872 -1.055882 
    3002 | 43> 1 -2.442571 2.422814 -1.212066 
    3003 | 44> 6 -0.441043 3.380333 -1.229347 
    3004 | 45> 1 -0.562226 4.401842 -1.567709 
    3005 | 46> 6 2.079725 3.548932 -0.968696 
    3006 | 47> 6 2.827026 3.432959 0.359443 
    3007 | 48> 1 2.197012 3.772739 1.194130 
    3008 | 49> 1 3.152358 2.404767 0.570836 
    3009 | 50> 1 3.735079 4.052266 0.328044 
    3010 | 51> 6 2.880767 2.941894 -2.120510 
    3011 | 52> 1 3.044676 1.865128 -1.958307 
    3012 | 53> 1 2.341144 3.071607 -3.070602 
    3013 | 54> 1 3.859354 3.437545 -2.204129 
    3014 | 55> 6 1.833137 5.030376 -1.246780 
    3015 | 56> 1 1.341794 5.192600 -2.216798 
    3016 | 57> 1 1.229808 5.500099 -0.455645 
    3017 | 58> 1 2.803162 5.545180 -1.281858 
    3018 | 59> 6 -1.425573 -0.000240 1.564746 
    3019 | 60> 6 -1.454734 -1.191981 2.300664 
    3020 | 61> 1 -1.438611 -2.150559 1.772074 
    3021 | 62> 6 -1.498438 -1.196708 3.693008 
    3022 | 63> 1 -1.517218 -2.149726 4.231254 
    3023 | 64> 6 -1.516109 -0.000716 4.418659 
    3024 | 65> 6 -1.498565 1.195518 3.693405 
    3025 | 66> 1 -1.517446 2.148364 4.231954 
    3026 | 67> 6 -1.454858 1.191261 2.301058 
    3027 | 68> 1 -1.438835 2.150023 1.772805 
    3028 | 69> 6 -1.521565 -0.000961 5.920459 
    3029 | 70> 1 -0.493824 -0.000693 6.322221 
    3030 | 71> 1 -2.027515 0.889255 6.323092 
    3031 | 72> 1 -2.026951 -0.891632 6.322796 
    3032 | 73> 6 -2.978046 0.000118 -0.646992 
    3033 | 74> 6 -3.210226 0.000387 -2.035249 
    3034 | 75> 1 -2.355365 0.000545 -2.720246 
    3035 | 76> 6 -4.494468 0.000420 -2.568700 
    3036 | 77> 1 -4.631459 0.000599 -3.654844 
    3037 | 78> 6 -5.620878 0.000200 -1.732934 
    3038 | 79> 6 -5.402668 -0.000076 -0.353731 
    3039 | 80> 1 -6.262348 -0.000294 0.323388 
    3040 | 81> 6 -4.109548 -0.000107 0.174887 
    3041 | 82> 1 -3.976434 -0.000333 1.260187 
    3042 | 83> 6 -7.006606 0.000463 -2.311382 
    3043 | 84> 1 -7.177030 0.886959 -2.943501 
    3044 | 85> 1 -7.175919 -0.883630 -2.947122 
    3045 | 86> 1 -7.772077 -0.001572 -1.522490 
    3046 | 87> 5 -1.469006 0.000019 -0.051702 
    3047 | 88> * 
    3048 | 89> 
    3049  
    3050 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3051 the following data has been read: error, multiplicity, charge, n_basis, 
    3052 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    3053 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    3054 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    3055 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3056 an error occured while reading the ORCA output file 
    3057  
    3058 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3059 an error occured while reading the ORCA output file 
    3060 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3061 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    3062 -3140.22 ) ( -0.00 , -0.05 ) 
    3063  
    3064 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3065 the following data has been read: error, multiplicity, charge, n_basis, 
    3066 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    3067 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    3068 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    3069 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3070 INPUT FILE 
    3071  
    3072 ================================================================================ 
    3073 NAME = Bi_SOC.inp 
    3074 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    3075 | 2> 
    3076 | 3> %TDDFT NROOTS 25 
    3077 | 4> DOSOC TRUE 
    3078 | 5> TDA FALSE 
    3079 | 6> END 
    3080 | 7> 
    3081 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    3082 | 9> END 
    3083 | 10> 
    3084 | 11> %maxcore 2000 
    3085 | 12> 
    3086 | 13> %pal 
    3087 | 14> nprocs 12 
    3088 | 15> end 
    3089 | 16> 
    3090 | 17> * xyz 0 1 
    3091 | 18> 83 2.087667 -0.000006 0.240438 
    3092 | 19> 7 -0.722927 -1.283564 -0.590160 
    3093 | 20> 7 0.780328 -2.841111 -0.865204 
    3094 | 21> 7 -0.722946 1.283803 -0.589769 
    3095 | 22> 7 0.780342 2.841352 -0.864592 
    3096 | 23> 6 0.591892 -1.549430 -0.473449 
    3097 | 24> 6 -1.368830 -2.404456 -1.056748 
    3098 | 25> 1 -2.442504 -2.422303 -1.213077 
    3099 | 26> 6 -0.441020 -3.379910 -1.230352 
    3100 | 27> 1 -0.562202 -4.401319 -1.569019 
    3101 | 28> 6 2.079684 -3.548714 -0.969445 
    3102 | 29> 6 2.827188 -3.432702 0.358577 
    3103 | 30> 1 3.152953 -2.404579 0.569640 
    3104 | 31> 1 2.197191 -3.772086 1.193434 
    3105 | 32> 1 3.735026 -4.052325 0.327173 
    3106 | 33> 6 2.880588 -2.941690 -2.121368 
    3107 | 34> 1 2.340868 -3.071433 -3.071403 
    3108 | 35> 1 3.044465 -1.864918 -1.959166 
    3109 | 36> 1 3.859185 -3.437304 -2.205090 
    3110 | 37> 6 1.833016 -5.030163 -1.247417 
    3111 | 38> 1 1.229672 -5.499777 -0.456228 
    3112 | 39> 1 1.341645 -5.192451 -2.217409 
    3113 | 40> 1 2.803010 -5.545025 -1.282487 
    3114 | 41> 6 0.591897 1.549559 -0.473190 
    3115 | 42> 6 -1.368876 2.404872 -1.055882 
    3116 | 43> 1 -2.442571 2.422814 -1.212066 
    3117 | 44> 6 -0.441043 3.380333 -1.229347 
    3118 | 45> 1 -0.562226 4.401842 -1.567709 
    3119 | 46> 6 2.079725 3.548932 -0.968696 
    3120 | 47> 6 2.827026 3.432959 0.359443 
    3121 | 48> 1 2.197012 3.772739 1.194130 
    3122 | 49> 1 3.152358 2.404767 0.570836 
    3123 | 50> 1 3.735079 4.052266 0.328044 
    3124 | 51> 6 2.880767 2.941894 -2.120510 
    3125 | 52> 1 3.044676 1.865128 -1.958307 
    3126 | 53> 1 2.341144 3.071607 -3.070602 
    3127 | 54> 1 3.859354 3.437545 -2.204129 
    3128 | 55> 6 1.833137 5.030376 -1.246780 
    3129 | 56> 1 1.341794 5.192600 -2.216798 
    3130 | 57> 1 1.229808 5.500099 -0.455645 
    3131 | 58> 1 2.803162 5.545180 -1.281858 
    3132 | 59> 6 -1.425573 -0.000240 1.564746 
    3133 | 60> 6 -1.454734 -1.191981 2.300664 
    3134 | 61> 1 -1.438611 -2.150559 1.772074 
    3135 | 62> 6 -1.498438 -1.196708 3.693008 
    3136 | 63> 1 -1.517218 -2.149726 4.231254 
    3137 | 64> 6 -1.516109 -0.000716 4.418659 
    3138 | 65> 6 -1.498565 1.195518 3.693405 
    3139 | 66> 1 -1.517446 2.148364 4.231954 
    3140 | 67> 6 -1.454858 1.191261 2.301058 
    3141 | 68> 1 -1.438835 2.150023 1.772805 
    3142 | 69> 6 -1.521565 -0.000961 5.920459 
    3143 | 70> 1 -0.493824 -0.000693 6.322221 
    3144 | 71> 1 -2.027515 0.889255 6.323092 
    3145 | 72> 1 -2.026951 -0.891632 6.322796 
    3146 | 73> 6 -2.978046 0.000118 -0.646992 
    3147 | 74> 6 -3.210226 0.000387 -2.035249 
    3148 | 75> 1 -2.355365 0.000545 -2.720246 
    3149 | 76> 6 -4.494468 0.000420 -2.568700 
    3150 | 77> 1 -4.631459 0.000599 -3.654844 
    3151 | 78> 6 -5.620878 0.000200 -1.732934 
    3152 | 79> 6 -5.402668 -0.000076 -0.353731 
    3153 | 80> 1 -6.262348 -0.000294 0.323388 
    3154 | 81> 6 -4.109548 -0.000107 0.174887 
    3155 | 82> 1 -3.976434 -0.000333 1.260187 
    3156 | 83> 6 -7.006606 0.000463 -2.311382 
    3157 | 84> 1 -7.177030 0.886959 -2.943501 
    3158 | 85> 1 -7.175919 -0.883630 -2.947122 
    3159 | 86> 1 -7.772077 -0.001572 -1.522490 
    3160 | 87> 5 -1.469006 0.000019 -0.051702 
    3161 | 88> * 
    3162 | 89> 
    3163  
    3164 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3165 the following data has been read: error, multiplicity, charge, n_basis, 
    3166 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    3167 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    3168 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    3169 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3170 an error occured while reading the ORCA output file 
    3171 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3172 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    3173 -3140.22 ) ( -0.00 , -0.05 ) 
    3174  
    3175 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3176 the following data has been read: error, multiplicity, charge, n_basis, 
    3177 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    3178 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    3179 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    3180 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3181 INPUT FILE 
    3182  
    3183 ================================================================================ 
    3184 NAME = Bi_SOC.inp 
    3185 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    3186 | 2> 
    3187 | 3> %TDDFT NROOTS 25 
    3188 | 4> DOSOC TRUE 
    3189 | 5> TDA FALSE 
    3190 | 6> END 
    3191 | 7> 
    3192 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    3193 | 9> END 
    3194 | 10> 
    3195 | 11> %maxcore 2000 
    3196 | 12> 
    3197 | 13> %pal 
    3198 | 14> nprocs 12 
    3199 | 15> end 
    3200 | 16> 
    3201 | 17> * xyz 0 1 
    3202 | 18> 83 2.087667 -0.000006 0.240438 
    3203 | 19> 7 -0.722927 -1.283564 -0.590160 
    3204 | 20> 7 0.780328 -2.841111 -0.865204 
    3205 | 21> 7 -0.722946 1.283803 -0.589769 
    3206 | 22> 7 0.780342 2.841352 -0.864592 
    3207 | 23> 6 0.591892 -1.549430 -0.473449 
    3208 | 24> 6 -1.368830 -2.404456 -1.056748 
    3209 | 25> 1 -2.442504 -2.422303 -1.213077 
    3210 | 26> 6 -0.441020 -3.379910 -1.230352 
    3211 | 27> 1 -0.562202 -4.401319 -1.569019 
    3212 | 28> 6 2.079684 -3.548714 -0.969445 
    3213 | 29> 6 2.827188 -3.432702 0.358577 
    3214 | 30> 1 3.152953 -2.404579 0.569640 
    3215 | 31> 1 2.197191 -3.772086 1.193434 
    3216 | 32> 1 3.735026 -4.052325 0.327173 
    3217 | 33> 6 2.880588 -2.941690 -2.121368 
    3218 | 34> 1 2.340868 -3.071433 -3.071403 
    3219 | 35> 1 3.044465 -1.864918 -1.959166 
    3220 | 36> 1 3.859185 -3.437304 -2.205090 
    3221 | 37> 6 1.833016 -5.030163 -1.247417 
    3222 | 38> 1 1.229672 -5.499777 -0.456228 
    3223 | 39> 1 1.341645 -5.192451 -2.217409 
    3224 | 40> 1 2.803010 -5.545025 -1.282487 
    3225 | 41> 6 0.591897 1.549559 -0.473190 
    3226 | 42> 6 -1.368876 2.404872 -1.055882 
    3227 | 43> 1 -2.442571 2.422814 -1.212066 
    3228 | 44> 6 -0.441043 3.380333 -1.229347 
    3229 | 45> 1 -0.562226 4.401842 -1.567709 
    3230 | 46> 6 2.079725 3.548932 -0.968696 
    3231 | 47> 6 2.827026 3.432959 0.359443 
    3232 | 48> 1 2.197012 3.772739 1.194130 
    3233 | 49> 1 3.152358 2.404767 0.570836 
    3234 | 50> 1 3.735079 4.052266 0.328044 
    3235 | 51> 6 2.880767 2.941894 -2.120510 
    3236 | 52> 1 3.044676 1.865128 -1.958307 
    3237 | 53> 1 2.341144 3.071607 -3.070602 
    3238 | 54> 1 3.859354 3.437545 -2.204129 
    3239 | 55> 6 1.833137 5.030376 -1.246780 
    3240 | 56> 1 1.341794 5.192600 -2.216798 
    3241 | 57> 1 1.229808 5.500099 -0.455645 
    3242 | 58> 1 2.803162 5.545180 -1.281858 
    3243 | 59> 6 -1.425573 -0.000240 1.564746 
    3244 | 60> 6 -1.454734 -1.191981 2.300664 
    3245 | 61> 1 -1.438611 -2.150559 1.772074 
    3246 | 62> 6 -1.498438 -1.196708 3.693008 
    3247 | 63> 1 -1.517218 -2.149726 4.231254 
    3248 | 64> 6 -1.516109 -0.000716 4.418659 
    3249 | 65> 6 -1.498565 1.195518 3.693405 
    3250 | 66> 1 -1.517446 2.148364 4.231954 
    3251 | 67> 6 -1.454858 1.191261 2.301058 
    3252 | 68> 1 -1.438835 2.150023 1.772805 
    3253 | 69> 6 -1.521565 -0.000961 5.920459 
    3254 | 70> 1 -0.493824 -0.000693 6.322221 
    3255 | 71> 1 -2.027515 0.889255 6.323092 
    3256 | 72> 1 -2.026951 -0.891632 6.322796 
    3257 | 73> 6 -2.978046 0.000118 -0.646992 
    3258 | 74> 6 -3.210226 0.000387 -2.035249 
    3259 | 75> 1 -2.355365 0.000545 -2.720246 
    3260 | 76> 6 -4.494468 0.000420 -2.568700 
    3261 | 77> 1 -4.631459 0.000599 -3.654844 
    3262 | 78> 6 -5.620878 0.000200 -1.732934 
    3263 | 79> 6 -5.402668 -0.000076 -0.353731 
    3264 | 80> 1 -6.262348 -0.000294 0.323388 
    3265 | 81> 6 -4.109548 -0.000107 0.174887 
    3266 | 82> 1 -3.976434 -0.000333 1.260187 
    3267 | 83> 6 -7.006606 0.000463 -2.311382 
    3268 | 84> 1 -7.177030 0.886959 -2.943501 
    3269 | 85> 1 -7.175919 -0.883630 -2.947122 
    3270 | 86> 1 -7.772077 -0.001572 -1.522490 
    3271 | 87> 5 -1.469006 0.000019 -0.051702 
    3272 | 88> * 
    3273 | 89> 
    3274  
    3275 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3276 the following data has been read: error, multiplicity, charge, n_basis, 
    3277 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    3278 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    3279 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    3280 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3281 an error occured while reading the ORCA output file 
    3282 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3283 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    3284 -3140.22 ) ( -0.00 , -0.05 ) 
    3285  
    3286 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3287 the following data has been read: error, multiplicity, charge, n_basis, 
    3288 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    3289 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    3290 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    3291 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3292 INPUT FILE 
    3293  
    3294 ================================================================================ 
    3295 NAME = Bi_SOC.inp 
    3296 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    3297 | 2> 
    3298 | 3> %TDDFT NROOTS 25 
    3299 | 4> DOSOC TRUE 
    3300 | 5> TDA FALSE 
    3301 | 6> END 
    3302 | 7> 
    3303 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    3304 | 9> END 
    3305 | 10> 
    3306 | 11> %maxcore 2000 
    3307 | 12> 
    3308 | 13> %pal 
    3309 | 14> nprocs 12 
    3310 | 15> end 
    3311 | 16> 
    3312 | 17> * xyz 0 1 
    3313 | 18> 83 2.087667 -0.000006 0.240438 
    3314 | 19> 7 -0.722927 -1.283564 -0.590160 
    3315 | 20> 7 0.780328 -2.841111 -0.865204 
    3316 | 21> 7 -0.722946 1.283803 -0.589769 
    3317 | 22> 7 0.780342 2.841352 -0.864592 
    3318 | 23> 6 0.591892 -1.549430 -0.473449 
    3319 | 24> 6 -1.368830 -2.404456 -1.056748 
    3320 | 25> 1 -2.442504 -2.422303 -1.213077 
    3321 | 26> 6 -0.441020 -3.379910 -1.230352 
    3322 | 27> 1 -0.562202 -4.401319 -1.569019 
    3323 | 28> 6 2.079684 -3.548714 -0.969445 
    3324 | 29> 6 2.827188 -3.432702 0.358577 
    3325 | 30> 1 3.152953 -2.404579 0.569640 
    3326 | 31> 1 2.197191 -3.772086 1.193434 
    3327 | 32> 1 3.735026 -4.052325 0.327173 
    3328 | 33> 6 2.880588 -2.941690 -2.121368 
    3329 | 34> 1 2.340868 -3.071433 -3.071403 
    3330 | 35> 1 3.044465 -1.864918 -1.959166 
    3331 | 36> 1 3.859185 -3.437304 -2.205090 
    3332 | 37> 6 1.833016 -5.030163 -1.247417 
    3333 | 38> 1 1.229672 -5.499777 -0.456228 
    3334 | 39> 1 1.341645 -5.192451 -2.217409 
    3335 | 40> 1 2.803010 -5.545025 -1.282487 
    3336 | 41> 6 0.591897 1.549559 -0.473190 
    3337 | 42> 6 -1.368876 2.404872 -1.055882 
    3338 | 43> 1 -2.442571 2.422814 -1.212066 
    3339 | 44> 6 -0.441043 3.380333 -1.229347 
    3340 | 45> 1 -0.562226 4.401842 -1.567709 
    3341 | 46> 6 2.079725 3.548932 -0.968696 
    3342 | 47> 6 2.827026 3.432959 0.359443 
    3343 | 48> 1 2.197012 3.772739 1.194130 
    3344 | 49> 1 3.152358 2.404767 0.570836 
    3345 | 50> 1 3.735079 4.052266 0.328044 
    3346 | 51> 6 2.880767 2.941894 -2.120510 
    3347 | 52> 1 3.044676 1.865128 -1.958307 
    3348 | 53> 1 2.341144 3.071607 -3.070602 
    3349 | 54> 1 3.859354 3.437545 -2.204129 
    3350 | 55> 6 1.833137 5.030376 -1.246780 
    3351 | 56> 1 1.341794 5.192600 -2.216798 
    3352 | 57> 1 1.229808 5.500099 -0.455645 
    3353 | 58> 1 2.803162 5.545180 -1.281858 
    3354 | 59> 6 -1.425573 -0.000240 1.564746 
    3355 | 60> 6 -1.454734 -1.191981 2.300664 
    3356 | 61> 1 -1.438611 -2.150559 1.772074 
    3357 | 62> 6 -1.498438 -1.196708 3.693008 
    3358 | 63> 1 -1.517218 -2.149726 4.231254 
    3359 | 64> 6 -1.516109 -0.000716 4.418659 
    3360 | 65> 6 -1.498565 1.195518 3.693405 
    3361 | 66> 1 -1.517446 2.148364 4.231954 
    3362 | 67> 6 -1.454858 1.191261 2.301058 
    3363 | 68> 1 -1.438835 2.150023 1.772805 
    3364 | 69> 6 -1.521565 -0.000961 5.920459 
    3365 | 70> 1 -0.493824 -0.000693 6.322221 
    3366 | 71> 1 -2.027515 0.889255 6.323092 
    3367 | 72> 1 -2.026951 -0.891632 6.322796 
    3368 | 73> 6 -2.978046 0.000118 -0.646992 
    3369 | 74> 6 -3.210226 0.000387 -2.035249 
    3370 | 75> 1 -2.355365 0.000545 -2.720246 
    3371 | 76> 6 -4.494468 0.000420 -2.568700 
    3372 | 77> 1 -4.631459 0.000599 -3.654844 
    3373 | 78> 6 -5.620878 0.000200 -1.732934 
    3374 | 79> 6 -5.402668 -0.000076 -0.353731 
    3375 | 80> 1 -6.262348 -0.000294 0.323388 
    3376 | 81> 6 -4.109548 -0.000107 0.174887 
    3377 | 82> 1 -3.976434 -0.000333 1.260187 
    3378 | 83> 6 -7.006606 0.000463 -2.311382 
    3379 | 84> 1 -7.177030 0.886959 -2.943501 
    3380 | 85> 1 -7.175919 -0.883630 -2.947122 
    3381 | 86> 1 -7.772077 -0.001572 -1.522490 
    3382 | 87> 5 -1.469006 0.000019 -0.051702 
    3383 | 88> * 
    3384 | 89> 
    3385  
    3386 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3387 the following data has been read: error, multiplicity, charge, n_basis, 
    3388 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    3389 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    3390 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    3391 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3392 an error occured while reading the ORCA output file 
    3393 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3394 last line read: 1 0 ( 0.00 , -1547.07 ) ( 0.00 , 
    3395 -3165.91 ) ( -0.00 , -0.08 ) 
    3396  
    3397  
    3398 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3399 an error occured while reading the ORCA output file 
    3400 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3401 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    3402 -3140.22 ) ( -0.00 , -0.05 ) 
    3403  
    3404 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3405 the following data has been read: error, multiplicity, charge, n_basis, 
    3406 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    3407 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    3408 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    3409 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3410 INPUT FILE 
    3411  
    3412 ================================================================================ 
    3413 NAME = Bi_SOC.inp 
    3414 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    3415 | 2> 
    3416 | 3> %TDDFT NROOTS 25 
    3417 | 4> DOSOC TRUE 
    3418 | 5> TDA FALSE 
    3419 | 6> END 
    3420 | 7> 
    3421 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    3422 | 9> END 
    3423 | 10> 
    3424 | 11> %maxcore 2000 
    3425 | 12> 
    3426 | 13> %pal 
    3427 | 14> nprocs 12 
    3428 | 15> end 
    3429 | 16> 
    3430 | 17> * xyz 0 1 
    3431 | 18> 83 2.087667 -0.000006 0.240438 
    3432 | 19> 7 -0.722927 -1.283564 -0.590160 
    3433 | 20> 7 0.780328 -2.841111 -0.865204 
    3434 | 21> 7 -0.722946 1.283803 -0.589769 
    3435 | 22> 7 0.780342 2.841352 -0.864592 
    3436 | 23> 6 0.591892 -1.549430 -0.473449 
    3437 | 24> 6 -1.368830 -2.404456 -1.056748 
    3438 | 25> 1 -2.442504 -2.422303 -1.213077 
    3439 | 26> 6 -0.441020 -3.379910 -1.230352 
    3440 | 27> 1 -0.562202 -4.401319 -1.569019 
    3441 | 28> 6 2.079684 -3.548714 -0.969445 
    3442 | 29> 6 2.827188 -3.432702 0.358577 
    3443 | 30> 1 3.152953 -2.404579 0.569640 
    3444 | 31> 1 2.197191 -3.772086 1.193434 
    3445 | 32> 1 3.735026 -4.052325 0.327173 
    3446 | 33> 6 2.880588 -2.941690 -2.121368 
    3447 | 34> 1 2.340868 -3.071433 -3.071403 
    3448 | 35> 1 3.044465 -1.864918 -1.959166 
    3449 | 36> 1 3.859185 -3.437304 -2.205090 
    3450 | 37> 6 1.833016 -5.030163 -1.247417 
    3451 | 38> 1 1.229672 -5.499777 -0.456228 
    3452 | 39> 1 1.341645 -5.192451 -2.217409 
    3453 | 40> 1 2.803010 -5.545025 -1.282487 
    3454 | 41> 6 0.591897 1.549559 -0.473190 
    3455 | 42> 6 -1.368876 2.404872 -1.055882 
    3456 | 43> 1 -2.442571 2.422814 -1.212066 
    3457 | 44> 6 -0.441043 3.380333 -1.229347 
    3458 | 45> 1 -0.562226 4.401842 -1.567709 
    3459 | 46> 6 2.079725 3.548932 -0.968696 
    3460 | 47> 6 2.827026 3.432959 0.359443 
    3461 | 48> 1 2.197012 3.772739 1.194130 
    3462 | 49> 1 3.152358 2.404767 0.570836 
    3463 | 50> 1 3.735079 4.052266 0.328044 
    3464 | 51> 6 2.880767 2.941894 -2.120510 
    3465 | 52> 1 3.044676 1.865128 -1.958307 
    3466 | 53> 1 2.341144 3.071607 -3.070602 
    3467 | 54> 1 3.859354 3.437545 -2.204129 
    3468 | 55> 6 1.833137 5.030376 -1.246780 
    3469 | 56> 1 1.341794 5.192600 -2.216798 
    3470 | 57> 1 1.229808 5.500099 -0.455645 
    3471 | 58> 1 2.803162 5.545180 -1.281858 
    3472 | 59> 6 -1.425573 -0.000240 1.564746 
    3473 | 60> 6 -1.454734 -1.191981 2.300664 
    3474 | 61> 1 -1.438611 -2.150559 1.772074 
    3475 | 62> 6 -1.498438 -1.196708 3.693008 
    3476 | 63> 1 -1.517218 -2.149726 4.231254 
    3477 | 64> 6 -1.516109 -0.000716 4.418659 
    3478 | 65> 6 -1.498565 1.195518 3.693405 
    3479 | 66> 1 -1.517446 2.148364 4.231954 
    3480 | 67> 6 -1.454858 1.191261 2.301058 
    3481 | 68> 1 -1.438835 2.150023 1.772805 
    3482 | 69> 6 -1.521565 -0.000961 5.920459 
    3483 | 70> 1 -0.493824 -0.000693 6.322221 
    3484 | 71> 1 -2.027515 0.889255 6.323092 
    3485 | 72> 1 -2.026951 -0.891632 6.322796 
    3486 | 73> 6 -2.978046 0.000118 -0.646992 
    3487 | 74> 6 -3.210226 0.000387 -2.035249 
    3488 | 75> 1 -2.355365 0.000545 -2.720246 
    3489 | 76> 6 -4.494468 0.000420 -2.568700 
    3490 | 77> 1 -4.631459 0.000599 -3.654844 
    3491 | 78> 6 -5.620878 0.000200 -1.732934 
    3492 | 79> 6 -5.402668 -0.000076 -0.353731 
    3493 | 80> 1 -6.262348 -0.000294 0.323388 
    3494 | 81> 6 -4.109548 -0.000107 0.174887 
    3495 | 82> 1 -3.976434 -0.000333 1.260187 
    3496 | 83> 6 -7.006606 0.000463 -2.311382 
    3497 | 84> 1 -7.177030 0.886959 -2.943501 
    3498 | 85> 1 -7.175919 -0.883630 -2.947122 
    3499 | 86> 1 -7.772077 -0.001572 -1.522490 
    3500 | 87> 5 -1.469006 0.000019 -0.051702 
    3501 | 88> * 
    3502 | 89> 
    3503  
    3504 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3505 the following data has been read: error, multiplicity, charge, n_basis, 
    3506 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    3507 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    3508 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    3509 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3510 an error occured while reading the ORCA output file 
    3511 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3512 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    3513 -3140.22 ) ( -0.00 , -0.05 ) 
    3514  
    3515 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3516 the following data has been read: error, multiplicity, charge, n_basis, 
    3517 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    3518 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    3519 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    3520 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3521 INPUT FILE 
    3522  
    3523 ================================================================================ 
    3524 NAME = Bi_SOC.inp 
    3525 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    3526 | 2> 
    3527 | 3> %TDDFT NROOTS 25 
    3528 | 4> DOSOC TRUE 
    3529 | 5> TDA FALSE 
    3530 | 6> END 
    3531 | 7> 
    3532 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    3533 | 9> END 
    3534 | 10> 
    3535 | 11> %maxcore 2000 
    3536 | 12> 
    3537 | 13> %pal 
    3538 | 14> nprocs 12 
    3539 | 15> end 
    3540 | 16> 
    3541 | 17> * xyz 0 1 
    3542 | 18> 83 2.087667 -0.000006 0.240438 
    3543 | 19> 7 -0.722927 -1.283564 -0.590160 
    3544 | 20> 7 0.780328 -2.841111 -0.865204 
    3545 | 21> 7 -0.722946 1.283803 -0.589769 
    3546 | 22> 7 0.780342 2.841352 -0.864592 
    3547 | 23> 6 0.591892 -1.549430 -0.473449 
    3548 | 24> 6 -1.368830 -2.404456 -1.056748 
    3549 | 25> 1 -2.442504 -2.422303 -1.213077 
    3550 | 26> 6 -0.441020 -3.379910 -1.230352 
    3551 | 27> 1 -0.562202 -4.401319 -1.569019 
    3552 | 28> 6 2.079684 -3.548714 -0.969445 
    3553 | 29> 6 2.827188 -3.432702 0.358577 
    3554 | 30> 1 3.152953 -2.404579 0.569640 
    3555 | 31> 1 2.197191 -3.772086 1.193434 
    3556 | 32> 1 3.735026 -4.052325 0.327173 
    3557 | 33> 6 2.880588 -2.941690 -2.121368 
    3558 | 34> 1 2.340868 -3.071433 -3.071403 
    3559 | 35> 1 3.044465 -1.864918 -1.959166 
    3560 | 36> 1 3.859185 -3.437304 -2.205090 
    3561 | 37> 6 1.833016 -5.030163 -1.247417 
    3562 | 38> 1 1.229672 -5.499777 -0.456228 
    3563 | 39> 1 1.341645 -5.192451 -2.217409 
    3564 | 40> 1 2.803010 -5.545025 -1.282487 
    3565 | 41> 6 0.591897 1.549559 -0.473190 
    3566 | 42> 6 -1.368876 2.404872 -1.055882 
    3567 | 43> 1 -2.442571 2.422814 -1.212066 
    3568 | 44> 6 -0.441043 3.380333 -1.229347 
    3569 | 45> 1 -0.562226 4.401842 -1.567709 
    3570 | 46> 6 2.079725 3.548932 -0.968696 
    3571 | 47> 6 2.827026 3.432959 0.359443 
    3572 | 48> 1 2.197012 3.772739 1.194130 
    3573 | 49> 1 3.152358 2.404767 0.570836 
    3574 | 50> 1 3.735079 4.052266 0.328044 
    3575 | 51> 6 2.880767 2.941894 -2.120510 
    3576 | 52> 1 3.044676 1.865128 -1.958307 
    3577 | 53> 1 2.341144 3.071607 -3.070602 
    3578 | 54> 1 3.859354 3.437545 -2.204129 
    3579 | 55> 6 1.833137 5.030376 -1.246780 
    3580 | 56> 1 1.341794 5.192600 -2.216798 
    3581 | 57> 1 1.229808 5.500099 -0.455645 
    3582 | 58> 1 2.803162 5.545180 -1.281858 
    3583 | 59> 6 -1.425573 -0.000240 1.564746 
    3584 | 60> 6 -1.454734 -1.191981 2.300664 
    3585 | 61> 1 -1.438611 -2.150559 1.772074 
    3586 | 62> 6 -1.498438 -1.196708 3.693008 
    3587 | 63> 1 -1.517218 -2.149726 4.231254 
    3588 | 64> 6 -1.516109 -0.000716 4.418659 
    3589 | 65> 6 -1.498565 1.195518 3.693405 
    3590 | 66> 1 -1.517446 2.148364 4.231954 
    3591 | 67> 6 -1.454858 1.191261 2.301058 
    3592 | 68> 1 -1.438835 2.150023 1.772805 
    3593 | 69> 6 -1.521565 -0.000961 5.920459 
    3594 | 70> 1 -0.493824 -0.000693 6.322221 
    3595 | 71> 1 -2.027515 0.889255 6.323092 
    3596 | 72> 1 -2.026951 -0.891632 6.322796 
    3597 | 73> 6 -2.978046 0.000118 -0.646992 
    3598 | 74> 6 -3.210226 0.000387 -2.035249 
    3599 | 75> 1 -2.355365 0.000545 -2.720246 
    3600 | 76> 6 -4.494468 0.000420 -2.568700 
    3601 | 77> 1 -4.631459 0.000599 -3.654844 
    3602 | 78> 6 -5.620878 0.000200 -1.732934 
    3603 | 79> 6 -5.402668 -0.000076 -0.353731 
    3604 | 80> 1 -6.262348 -0.000294 0.323388 
    3605 | 81> 6 -4.109548 -0.000107 0.174887 
    3606 | 82> 1 -3.976434 -0.000333 1.260187 
    3607 | 83> 6 -7.006606 0.000463 -2.311382 
    3608 | 84> 1 -7.177030 0.886959 -2.943501 
    3609 | 85> 1 -7.175919 -0.883630 -2.947122 
    3610 | 86> 1 -7.772077 -0.001572 -1.522490 
    3611 | 87> 5 -1.469006 0.000019 -0.051702 
    3612 | 88> * 
    3613 | 89> 
    3614  
    3615 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3616 the following data has been read: error, multiplicity, charge, n_basis, 
    3617 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    3618 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    3619 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    3620 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3621 an error occured while reading the ORCA output file 
    3622 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3623 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    3624 -3140.22 ) ( -0.00 , -0.05 ) 
    3625  
    3626 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3627 the following data has been read: error, multiplicity, charge, n_basis, 
    3628 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    3629 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    3630 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    3631 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3632 INPUT FILE 
    3633  
    3634 ================================================================================ 
    3635 NAME = Bi_SOC.inp 
    3636 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    3637 | 2> 
    3638 | 3> %TDDFT NROOTS 25 
    3639 | 4> DOSOC TRUE 
    3640 | 5> TDA FALSE 
    3641 | 6> END 
    3642 | 7> 
    3643 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    3644 | 9> END 
    3645 | 10> 
    3646 | 11> %maxcore 2000 
    3647 | 12> 
    3648 | 13> %pal 
    3649 | 14> nprocs 12 
    3650 | 15> end 
    3651 | 16> 
    3652 | 17> * xyz 0 1 
    3653 | 18> 83 2.087667 -0.000006 0.240438 
    3654 | 19> 7 -0.722927 -1.283564 -0.590160 
    3655 | 20> 7 0.780328 -2.841111 -0.865204 
    3656 | 21> 7 -0.722946 1.283803 -0.589769 
    3657 | 22> 7 0.780342 2.841352 -0.864592 
    3658 | 23> 6 0.591892 -1.549430 -0.473449 
    3659 | 24> 6 -1.368830 -2.404456 -1.056748 
    3660 | 25> 1 -2.442504 -2.422303 -1.213077 
    3661 | 26> 6 -0.441020 -3.379910 -1.230352 
    3662 | 27> 1 -0.562202 -4.401319 -1.569019 
    3663 | 28> 6 2.079684 -3.548714 -0.969445 
    3664 | 29> 6 2.827188 -3.432702 0.358577 
    3665 | 30> 1 3.152953 -2.404579 0.569640 
    3666 | 31> 1 2.197191 -3.772086 1.193434 
    3667 | 32> 1 3.735026 -4.052325 0.327173 
    3668 | 33> 6 2.880588 -2.941690 -2.121368 
    3669 | 34> 1 2.340868 -3.071433 -3.071403 
    3670 | 35> 1 3.044465 -1.864918 -1.959166 
    3671 | 36> 1 3.859185 -3.437304 -2.205090 
    3672 | 37> 6 1.833016 -5.030163 -1.247417 
    3673 | 38> 1 1.229672 -5.499777 -0.456228 
    3674 | 39> 1 1.341645 -5.192451 -2.217409 
    3675 | 40> 1 2.803010 -5.545025 -1.282487 
    3676 | 41> 6 0.591897 1.549559 -0.473190 
    3677 | 42> 6 -1.368876 2.404872 -1.055882 
    3678 | 43> 1 -2.442571 2.422814 -1.212066 
    3679 | 44> 6 -0.441043 3.380333 -1.229347 
    3680 | 45> 1 -0.562226 4.401842 -1.567709 
    3681 | 46> 6 2.079725 3.548932 -0.968696 
    3682 | 47> 6 2.827026 3.432959 0.359443 
    3683 | 48> 1 2.197012 3.772739 1.194130 
    3684 | 49> 1 3.152358 2.404767 0.570836 
    3685 | 50> 1 3.735079 4.052266 0.328044 
    3686 | 51> 6 2.880767 2.941894 -2.120510 
    3687 | 52> 1 3.044676 1.865128 -1.958307 
    3688 | 53> 1 2.341144 3.071607 -3.070602 
    3689 | 54> 1 3.859354 3.437545 -2.204129 
    3690 | 55> 6 1.833137 5.030376 -1.246780 
    3691 | 56> 1 1.341794 5.192600 -2.216798 
    3692 | 57> 1 1.229808 5.500099 -0.455645 
    3693 | 58> 1 2.803162 5.545180 -1.281858 
    3694 | 59> 6 -1.425573 -0.000240 1.564746 
    3695 | 60> 6 -1.454734 -1.191981 2.300664 
    3696 | 61> 1 -1.438611 -2.150559 1.772074 
    3697 | 62> 6 -1.498438 -1.196708 3.693008 
    3698 | 63> 1 -1.517218 -2.149726 4.231254 
    3699 | 64> 6 -1.516109 -0.000716 4.418659 
    3700 | 65> 6 -1.498565 1.195518 3.693405 
    3701 | 66> 1 -1.517446 2.148364 4.231954 
    3702 | 67> 6 -1.454858 1.191261 2.301058 
    3703 | 68> 1 -1.438835 2.150023 1.772805 
    3704 | 69> 6 -1.521565 -0.000961 5.920459 
    3705 | 70> 1 -0.493824 -0.000693 6.322221 
    3706 | 71> 1 -2.027515 0.889255 6.323092 
    3707 | 72> 1 -2.026951 -0.891632 6.322796 
    3708 | 73> 6 -2.978046 0.000118 -0.646992 
    3709 | 74> 6 -3.210226 0.000387 -2.035249 
    3710 | 75> 1 -2.355365 0.000545 -2.720246 
    3711 | 76> 6 -4.494468 0.000420 -2.568700 
    3712 | 77> 1 -4.631459 0.000599 -3.654844 
    3713 | 78> 6 -5.620878 0.000200 -1.732934 
    3714 | 79> 6 -5.402668 -0.000076 -0.353731 
    3715 | 80> 1 -6.262348 -0.000294 0.323388 
    3716 | 81> 6 -4.109548 -0.000107 0.174887 
    3717 | 82> 1 -3.976434 -0.000333 1.260187 
    3718 | 83> 6 -7.006606 0.000463 -2.311382 
    3719 | 84> 1 -7.177030 0.886959 -2.943501 
    3720 | 85> 1 -7.175919 -0.883630 -2.947122 
    3721 | 86> 1 -7.772077 -0.001572 -1.522490 
    3722 | 87> 5 -1.469006 0.000019 -0.051702 
    3723 | 88> * 
    3724 | 89> 
    3725  
    3726 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3727 the following data has been read: error, multiplicity, charge, n_basis, 
    3728 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    3729 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    3730 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    3731 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3732 an error occured while reading the ORCA output file 
    3733 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3734 last line read: 1 0 ( 0.00 , -1547.07 ) ( 0.00 , 
    3735 -3165.91 ) ( -0.00 , -0.08 ) 
    3736  
    3737 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3738 the following data has been read: error, multiplicity, charge, n_basis, 
    3739 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    3740 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    3741 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    3742  
    3743 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3744 an error occured while reading the ORCA output file 
    3745 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3746 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    3747 -3140.22 ) ( -0.00 , -0.05 ) 
    3748  
    3749 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3750 the following data has been read: error, multiplicity, charge, n_basis, 
    3751 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    3752 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    3753 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    3754 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3755 INPUT FILE 
    3756  
    3757 ================================================================================ 
    3758 NAME = Bi_SOC.inp 
    3759 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    3760 | 2> 
    3761 | 3> %TDDFT NROOTS 25 
    3762 | 4> DOSOC TRUE 
    3763 | 5> TDA FALSE 
    3764 | 6> END 
    3765 | 7> 
    3766 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    3767 | 9> END 
    3768 | 10> 
    3769 | 11> %maxcore 2000 
    3770 | 12> 
    3771 | 13> %pal 
    3772 | 14> nprocs 12 
    3773 | 15> end 
    3774 | 16> 
    3775 | 17> * xyz 0 1 
    3776 | 18> 83 2.087667 -0.000006 0.240438 
    3777 | 19> 7 -0.722927 -1.283564 -0.590160 
    3778 | 20> 7 0.780328 -2.841111 -0.865204 
    3779 | 21> 7 -0.722946 1.283803 -0.589769 
    3780 | 22> 7 0.780342 2.841352 -0.864592 
    3781 | 23> 6 0.591892 -1.549430 -0.473449 
    3782 | 24> 6 -1.368830 -2.404456 -1.056748 
    3783 | 25> 1 -2.442504 -2.422303 -1.213077 
    3784 | 26> 6 -0.441020 -3.379910 -1.230352 
    3785 | 27> 1 -0.562202 -4.401319 -1.569019 
    3786 | 28> 6 2.079684 -3.548714 -0.969445 
    3787 | 29> 6 2.827188 -3.432702 0.358577 
    3788 | 30> 1 3.152953 -2.404579 0.569640 
    3789 | 31> 1 2.197191 -3.772086 1.193434 
    3790 | 32> 1 3.735026 -4.052325 0.327173 
    3791 | 33> 6 2.880588 -2.941690 -2.121368 
    3792 | 34> 1 2.340868 -3.071433 -3.071403 
    3793 | 35> 1 3.044465 -1.864918 -1.959166 
    3794 | 36> 1 3.859185 -3.437304 -2.205090 
    3795 | 37> 6 1.833016 -5.030163 -1.247417 
    3796 | 38> 1 1.229672 -5.499777 -0.456228 
    3797 | 39> 1 1.341645 -5.192451 -2.217409 
    3798 | 40> 1 2.803010 -5.545025 -1.282487 
    3799 | 41> 6 0.591897 1.549559 -0.473190 
    3800 | 42> 6 -1.368876 2.404872 -1.055882 
    3801 | 43> 1 -2.442571 2.422814 -1.212066 
    3802 | 44> 6 -0.441043 3.380333 -1.229347 
    3803 | 45> 1 -0.562226 4.401842 -1.567709 
    3804 | 46> 6 2.079725 3.548932 -0.968696 
    3805 | 47> 6 2.827026 3.432959 0.359443 
    3806 | 48> 1 2.197012 3.772739 1.194130 
    3807 | 49> 1 3.152358 2.404767 0.570836 
    3808 | 50> 1 3.735079 4.052266 0.328044 
    3809 | 51> 6 2.880767 2.941894 -2.120510 
    3810 | 52> 1 3.044676 1.865128 -1.958307 
    3811 | 53> 1 2.341144 3.071607 -3.070602 
    3812 | 54> 1 3.859354 3.437545 -2.204129 
    3813 | 55> 6 1.833137 5.030376 -1.246780 
    3814 | 56> 1 1.341794 5.192600 -2.216798 
    3815 | 57> 1 1.229808 5.500099 -0.455645 
    3816 | 58> 1 2.803162 5.545180 -1.281858 
    3817 | 59> 6 -1.425573 -0.000240 1.564746 
    3818 | 60> 6 -1.454734 -1.191981 2.300664 
    3819 | 61> 1 -1.438611 -2.150559 1.772074 
    3820 | 62> 6 -1.498438 -1.196708 3.693008 
    3821 | 63> 1 -1.517218 -2.149726 4.231254 
    3822 | 64> 6 -1.516109 -0.000716 4.418659 
    3823 | 65> 6 -1.498565 1.195518 3.693405 
    3824 | 66> 1 -1.517446 2.148364 4.231954 
    3825 | 67> 6 -1.454858 1.191261 2.301058 
    3826 | 68> 1 -1.438835 2.150023 1.772805 
    3827 | 69> 6 -1.521565 -0.000961 5.920459 
    3828 | 70> 1 -0.493824 -0.000693 6.322221 
    3829 | 71> 1 -2.027515 0.889255 6.323092 
    3830 | 72> 1 -2.026951 -0.891632 6.322796 
    3831 | 73> 6 -2.978046 0.000118 -0.646992 
    3832 | 74> 6 -3.210226 0.000387 -2.035249 
    3833 | 75> 1 -2.355365 0.000545 -2.720246 
    3834 | 76> 6 -4.494468 0.000420 -2.568700 
    3835 | 77> 1 -4.631459 0.000599 -3.654844 
    3836 | 78> 6 -5.620878 0.000200 -1.732934 
    3837 | 79> 6 -5.402668 -0.000076 -0.353731 
    3838 | 80> 1 -6.262348 -0.000294 0.323388 
    3839 | 81> 6 -4.109548 -0.000107 0.174887 
    3840 | 82> 1 -3.976434 -0.000333 1.260187 
    3841 | 83> 6 -7.006606 0.000463 -2.311382 
    3842 | 84> 1 -7.177030 0.886959 -2.943501 
    3843 | 85> 1 -7.175919 -0.883630 -2.947122 
    3844 | 86> 1 -7.772077 -0.001572 -1.522490 
    3845 | 87> 5 -1.469006 0.000019 -0.051702 
    3846 | 88> * 
    3847 | 89> 
    3848  
    3849 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3850 the following data has been read: error, multiplicity, charge, n_basis, 
    3851 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    3852 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    3853 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    3854 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3855 an error occured while reading the ORCA output file 
    3856 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3857 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    3858 -3140.22 ) ( -0.00 , -0.05 ) 
    3859  
    3860 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3861 the following data has been read: error, multiplicity, charge, n_basis, 
    3862 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    3863 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    3864 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    3865 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3866 INPUT FILE 
    3867  
    3868 ================================================================================ 
    3869 NAME = Bi_SOC.inp 
    3870 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    3871 | 2> 
    3872 | 3> %TDDFT NROOTS 25 
    3873 | 4> DOSOC TRUE 
    3874 | 5> TDA FALSE 
    3875 | 6> END 
    3876 | 7> 
    3877 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    3878 | 9> END 
    3879 | 10> 
    3880 | 11> %maxcore 2000 
    3881 | 12> 
    3882 | 13> %pal 
    3883 | 14> nprocs 12 
    3884 | 15> end 
    3885 | 16> 
    3886 | 17> * xyz 0 1 
    3887 | 18> 83 2.087667 -0.000006 0.240438 
    3888 | 19> 7 -0.722927 -1.283564 -0.590160 
    3889 | 20> 7 0.780328 -2.841111 -0.865204 
    3890 | 21> 7 -0.722946 1.283803 -0.589769 
    3891 | 22> 7 0.780342 2.841352 -0.864592 
    3892 | 23> 6 0.591892 -1.549430 -0.473449 
    3893 | 24> 6 -1.368830 -2.404456 -1.056748 
    3894 | 25> 1 -2.442504 -2.422303 -1.213077 
    3895 | 26> 6 -0.441020 -3.379910 -1.230352 
    3896 | 27> 1 -0.562202 -4.401319 -1.569019 
    3897 | 28> 6 2.079684 -3.548714 -0.969445 
    3898 | 29> 6 2.827188 -3.432702 0.358577 
    3899 | 30> 1 3.152953 -2.404579 0.569640 
    3900 | 31> 1 2.197191 -3.772086 1.193434 
    3901 | 32> 1 3.735026 -4.052325 0.327173 
    3902 | 33> 6 2.880588 -2.941690 -2.121368 
    3903 | 34> 1 2.340868 -3.071433 -3.071403 
    3904 | 35> 1 3.044465 -1.864918 -1.959166 
    3905 | 36> 1 3.859185 -3.437304 -2.205090 
    3906 | 37> 6 1.833016 -5.030163 -1.247417 
    3907 | 38> 1 1.229672 -5.499777 -0.456228 
    3908 | 39> 1 1.341645 -5.192451 -2.217409 
    3909 | 40> 1 2.803010 -5.545025 -1.282487 
    3910 | 41> 6 0.591897 1.549559 -0.473190 
    3911 | 42> 6 -1.368876 2.404872 -1.055882 
    3912 | 43> 1 -2.442571 2.422814 -1.212066 
    3913 | 44> 6 -0.441043 3.380333 -1.229347 
    3914 | 45> 1 -0.562226 4.401842 -1.567709 
    3915 | 46> 6 2.079725 3.548932 -0.968696 
    3916 | 47> 6 2.827026 3.432959 0.359443 
    3917 | 48> 1 2.197012 3.772739 1.194130 
    3918 | 49> 1 3.152358 2.404767 0.570836 
    3919 | 50> 1 3.735079 4.052266 0.328044 
    3920 | 51> 6 2.880767 2.941894 -2.120510 
    3921 | 52> 1 3.044676 1.865128 -1.958307 
    3922 | 53> 1 2.341144 3.071607 -3.070602 
    3923 | 54> 1 3.859354 3.437545 -2.204129 
    3924 | 55> 6 1.833137 5.030376 -1.246780 
    3925 | 56> 1 1.341794 5.192600 -2.216798 
    3926 | 57> 1 1.229808 5.500099 -0.455645 
    3927 | 58> 1 2.803162 5.545180 -1.281858 
    3928 | 59> 6 -1.425573 -0.000240 1.564746 
    3929 | 60> 6 -1.454734 -1.191981 2.300664 
    3930 | 61> 1 -1.438611 -2.150559 1.772074 
    3931 | 62> 6 -1.498438 -1.196708 3.693008 
    3932 | 63> 1 -1.517218 -2.149726 4.231254 
    3933 | 64> 6 -1.516109 -0.000716 4.418659 
    3934 | 65> 6 -1.498565 1.195518 3.693405 
    3935 | 66> 1 -1.517446 2.148364 4.231954 
    3936 | 67> 6 -1.454858 1.191261 2.301058 
    3937 | 68> 1 -1.438835 2.150023 1.772805 
    3938 | 69> 6 -1.521565 -0.000961 5.920459 
    3939 | 70> 1 -0.493824 -0.000693 6.322221 
    3940 | 71> 1 -2.027515 0.889255 6.323092 
    3941 | 72> 1 -2.026951 -0.891632 6.322796 
    3942 | 73> 6 -2.978046 0.000118 -0.646992 
    3943 | 74> 6 -3.210226 0.000387 -2.035249 
    3944 | 75> 1 -2.355365 0.000545 -2.720246 
    3945 | 76> 6 -4.494468 0.000420 -2.568700 
    3946 | 77> 1 -4.631459 0.000599 -3.654844 
    3947 | 78> 6 -5.620878 0.000200 -1.732934 
    3948 | 79> 6 -5.402668 -0.000076 -0.353731 
    3949 | 80> 1 -6.262348 -0.000294 0.323388 
    3950 | 81> 6 -4.109548 -0.000107 0.174887 
    3951 | 82> 1 -3.976434 -0.000333 1.260187 
    3952 | 83> 6 -7.006606 0.000463 -2.311382 
    3953 | 84> 1 -7.177030 0.886959 -2.943501 
    3954 | 85> 1 -7.175919 -0.883630 -2.947122 
    3955 | 86> 1 -7.772077 -0.001572 -1.522490 
    3956 | 87> 5 -1.469006 0.000019 -0.051702 
    3957 | 88> * 
    3958 | 89> 
    3959  
    3960 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3961 the following data has been read: error, multiplicity, charge, n_basis, 
    3962 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    3963 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    3964 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    3965 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3966 an error occured while reading the ORCA output file 
    3967 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3968 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    3969 -3140.22 ) ( -0.00 , -0.05 ) 
    3970  
    3971 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3972 the following data has been read: error, multiplicity, charge, n_basis, 
    3973 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    3974 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    3975 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    3976 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3977 INPUT FILE 
    3978  
    3979 ================================================================================ 
    3980 NAME = Bi_SOC.inp 
    3981 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    3982 | 2> 
    3983 | 3> %TDDFT NROOTS 25 
    3984 | 4> DOSOC TRUE 
    3985 | 5> TDA FALSE 
    3986 | 6> END 
    3987 | 7> 
    3988 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    3989 | 9> END 
    3990 | 10> 
    3991 | 11> %maxcore 2000 
    3992 | 12> 
    3993 | 13> %pal 
    3994 | 14> nprocs 12 
    3995 | 15> end 
    3996 | 16> 
    3997 | 17> * xyz 0 1 
    3998 | 18> 83 2.087667 -0.000006 0.240438 
    3999 | 19> 7 -0.722927 -1.283564 -0.590160 
    4000 | 20> 7 0.780328 -2.841111 -0.865204 
    4001 | 21> 7 -0.722946 1.283803 -0.589769 
    4002 | 22> 7 0.780342 2.841352 -0.864592 
    4003 | 23> 6 0.591892 -1.549430 -0.473449 
    4004 | 24> 6 -1.368830 -2.404456 -1.056748 
    4005 | 25> 1 -2.442504 -2.422303 -1.213077 
    4006 | 26> 6 -0.441020 -3.379910 -1.230352 
    4007 | 27> 1 -0.562202 -4.401319 -1.569019 
    4008 | 28> 6 2.079684 -3.548714 -0.969445 
    4009 | 29> 6 2.827188 -3.432702 0.358577 
    4010 | 30> 1 3.152953 -2.404579 0.569640 
    4011 | 31> 1 2.197191 -3.772086 1.193434 
    4012 | 32> 1 3.735026 -4.052325 0.327173 
    4013 | 33> 6 2.880588 -2.941690 -2.121368 
    4014 | 34> 1 2.340868 -3.071433 -3.071403 
    4015 | 35> 1 3.044465 -1.864918 -1.959166 
    4016 | 36> 1 3.859185 -3.437304 -2.205090 
    4017 | 37> 6 1.833016 -5.030163 -1.247417 
    4018 | 38> 1 1.229672 -5.499777 -0.456228 
    4019 | 39> 1 1.341645 -5.192451 -2.217409 
    4020 | 40> 1 2.803010 -5.545025 -1.282487 
    4021 | 41> 6 0.591897 1.549559 -0.473190 
    4022 | 42> 6 -1.368876 2.404872 -1.055882 
    4023 | 43> 1 -2.442571 2.422814 -1.212066 
    4024 | 44> 6 -0.441043 3.380333 -1.229347 
    4025 | 45> 1 -0.562226 4.401842 -1.567709 
    4026 | 46> 6 2.079725 3.548932 -0.968696 
    4027 | 47> 6 2.827026 3.432959 0.359443 
    4028 | 48> 1 2.197012 3.772739 1.194130 
    4029 | 49> 1 3.152358 2.404767 0.570836 
    4030 | 50> 1 3.735079 4.052266 0.328044 
    4031 | 51> 6 2.880767 2.941894 -2.120510 
    4032 | 52> 1 3.044676 1.865128 -1.958307 
    4033 | 53> 1 2.341144 3.071607 -3.070602 
    4034 | 54> 1 3.859354 3.437545 -2.204129 
    4035 | 55> 6 1.833137 5.030376 -1.246780 
    4036 | 56> 1 1.341794 5.192600 -2.216798 
    4037 | 57> 1 1.229808 5.500099 -0.455645 
    4038 | 58> 1 2.803162 5.545180 -1.281858 
    4039 | 59> 6 -1.425573 -0.000240 1.564746 
    4040 | 60> 6 -1.454734 -1.191981 2.300664 
    4041 | 61> 1 -1.438611 -2.150559 1.772074 
    4042 | 62> 6 -1.498438 -1.196708 3.693008 
    4043 | 63> 1 -1.517218 -2.149726 4.231254 
    4044 | 64> 6 -1.516109 -0.000716 4.418659 
    4045 | 65> 6 -1.498565 1.195518 3.693405 
    4046 | 66> 1 -1.517446 2.148364 4.231954 
    4047 | 67> 6 -1.454858 1.191261 2.301058 
    4048 | 68> 1 -1.438835 2.150023 1.772805 
    4049 | 69> 6 -1.521565 -0.000961 5.920459 
    4050 | 70> 1 -0.493824 -0.000693 6.322221 
    4051 | 71> 1 -2.027515 0.889255 6.323092 
    4052 | 72> 1 -2.026951 -0.891632 6.322796 
    4053 | 73> 6 -2.978046 0.000118 -0.646992 
    4054 | 74> 6 -3.210226 0.000387 -2.035249 
    4055 | 75> 1 -2.355365 0.000545 -2.720246 
    4056 | 76> 6 -4.494468 0.000420 -2.568700 
    4057 | 77> 1 -4.631459 0.000599 -3.654844 
    4058 | 78> 6 -5.620878 0.000200 -1.732934 
    4059 | 79> 6 -5.402668 -0.000076 -0.353731 
    4060 | 80> 1 -6.262348 -0.000294 0.323388 
    4061 | 81> 6 -4.109548 -0.000107 0.174887 
    4062 | 82> 1 -3.976434 -0.000333 1.260187 
    4063 | 83> 6 -7.006606 0.000463 -2.311382 
    4064 | 84> 1 -7.177030 0.886959 -2.943501 
    4065 | 85> 1 -7.175919 -0.883630 -2.947122 
    4066 | 86> 1 -7.772077 -0.001572 -1.522490 
    4067 | 87> 5 -1.469006 0.000019 -0.051702 
    4068 | 88> * 
    4069 | 89> 
    4070  
    4071 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4072 the following data has been read: error, multiplicity, charge, n_basis, 
    4073 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    4074 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    4075 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    4076 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4077 an error occured while reading the ORCA output file 
    4078 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4079 last line read: 1 0 ( 0.00 , -1547.07 ) ( 0.00 , 
    4080 -3165.91 ) ( -0.00 , -0.08 ) 
    4081  
    4082 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4083 the following data has been read: error, multiplicity, charge, n_basis, 
    4084 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    4085 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    4086 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    4087 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4088 INPUT FILE 
    4089  
    4090 ================================================================================ 
    4091 NAME = Bi_SOC_C6H6.inp 
    4092 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(benzene) RI-SOMF(1X) 
    4093 | 2> 
    4094 | 3> %TDDFT NROOTS 25 
    4095 | 4> DOSOC TRUE 
    4096 | 5> TDA FALSE 
    4097 | 6> END 
    4098 | 7> 
    4099 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    4100 | 9> END 
    4101 | 10> 
    4102 | 11> %maxcore 2000 
    4103 | 12> 
    4104 | 13> %pal 
    4105 | 14> nprocs 12 
    4106 | 15> end 
    4107 | 16> 
    4108 | 17> * xyz 0 1 
    4109 | 18> 83 2.087667 -0.000006 0.240438 
    4110 | 19> 7 -0.722927 -1.283564 -0.590160 
    4111 | 20> 7 0.780328 -2.841111 -0.865204 
    4112 | 21> 7 -0.722946 1.283803 -0.589769 
    4113 | 22> 7 0.780342 2.841352 -0.864592 
    4114 | 23> 6 0.591892 -1.549430 -0.473449 
    4115 | 24> 6 -1.368830 -2.404456 -1.056748 
    4116 | 25> 1 -2.442504 -2.422303 -1.213077 
    4117 | 26> 6 -0.441020 -3.379910 -1.230352 
    4118 | 27> 1 -0.562202 -4.401319 -1.569019 
    4119 | 28> 6 2.079684 -3.548714 -0.969445 
    4120 | 29> 6 2.827188 -3.432702 0.358577 
    4121 | 30> 1 3.152953 -2.404579 0.569640 
    4122 | 31> 1 2.197191 -3.772086 1.193434 
    4123 | 32> 1 3.735026 -4.052325 0.327173 
    4124 | 33> 6 2.880588 -2.941690 -2.121368 
    4125 | 34> 1 2.340868 -3.071433 -3.071403 
    4126 | 35> 1 3.044465 -1.864918 -1.959166 
    4127 | 36> 1 3.859185 -3.437304 -2.205090 
    4128 | 37> 6 1.833016 -5.030163 -1.247417 
    4129 | 38> 1 1.229672 -5.499777 -0.456228 
    4130 | 39> 1 1.341645 -5.192451 -2.217409 
    4131 | 40> 1 2.803010 -5.545025 -1.282487 
    4132 | 41> 6 0.591897 1.549559 -0.473190 
    4133 | 42> 6 -1.368876 2.404872 -1.055882 
    4134 | 43> 1 -2.442571 2.422814 -1.212066 
    4135 | 44> 6 -0.441043 3.380333 -1.229347 
    4136 | 45> 1 -0.562226 4.401842 -1.567709 
    4137 | 46> 6 2.079725 3.548932 -0.968696 
    4138 | 47> 6 2.827026 3.432959 0.359443 
    4139 | 48> 1 2.197012 3.772739 1.194130 
    4140 | 49> 1 3.152358 2.404767 0.570836 
    4141 | 50> 1 3.735079 4.052266 0.328044 
    4142 | 51> 6 2.880767 2.941894 -2.120510 
    4143 | 52> 1 3.044676 1.865128 -1.958307 
    4144 | 53> 1 2.341144 3.071607 -3.070602 
    4145 | 54> 1 3.859354 3.437545 -2.204129 
    4146 | 55> 6 1.833137 5.030376 -1.246780 
    4147 | 56> 1 1.341794 5.192600 -2.216798 
    4148 | 57> 1 1.229808 5.500099 -0.455645 
    4149 | 58> 1 2.803162 5.545180 -1.281858 
    4150 | 59> 6 -1.425573 -0.000240 1.564746 
    4151 | 60> 6 -1.454734 -1.191981 2.300664 
    4152 | 61> 1 -1.438611 -2.150559 1.772074 
    4153 | 62> 6 -1.498438 -1.196708 3.693008 
    4154 | 63> 1 -1.517218 -2.149726 4.231254 
    4155 | 64> 6 -1.516109 -0.000716 4.418659 
    4156 | 65> 6 -1.498565 1.195518 3.693405 
    4157 | 66> 1 -1.517446 2.148364 4.231954 
    4158 | 67> 6 -1.454858 1.191261 2.301058 
    4159 | 68> 1 -1.438835 2.150023 1.772805 
    4160 | 69> 6 -1.521565 -0.000961 5.920459 
    4161 | 70> 1 -0.493824 -0.000693 6.322221 
    4162 | 71> 1 -2.027515 0.889255 6.323092 
    4163 | 72> 1 -2.026951 -0.891632 6.322796 
    4164 | 73> 6 -2.978046 0.000118 -0.646992 
    4165 | 74> 6 -3.210226 0.000387 -2.035249 
    4166 | 75> 1 -2.355365 0.000545 -2.720246 
    4167 | 76> 6 -4.494468 0.000420 -2.568700 
    4168 | 77> 1 -4.631459 0.000599 -3.654844 
    4169 | 78> 6 -5.620878 0.000200 -1.732934 
    4170 | 79> 6 -5.402668 -0.000076 -0.353731 
    4171 | 80> 1 -6.262348 -0.000294 0.323388 
    4172 | 81> 6 -4.109548 -0.000107 0.174887 
    4173 | 82> 1 -3.976434 -0.000333 1.260187 
    4174 | 83> 6 -7.006606 0.000463 -2.311382 
    4175 | 84> 1 -7.177030 0.886959 -2.943501 
    4176 | 85> 1 -7.175919 -0.883630 -2.947122 
    4177 | 86> 1 -7.772077 -0.001572 -1.522490 
    4178 | 87> 5 -1.469006 0.000019 -0.051702 
    4179 | 88> * 
    4180 | 89> 
    4181  
    4182  
    4183 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4184 an error occured while reading the ORCA output file 
    4185 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4186 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    4187 -3140.22 ) ( -0.00 , -0.05 ) 
    4188  
    4189 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4190 the following data has been read: error, multiplicity, charge, n_basis, 
    4191 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    4192 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    4193 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    4194 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4195 INPUT FILE 
    4196  
    4197 ================================================================================ 
    4198 NAME = Bi_SOC.inp 
    4199 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    4200 | 2> 
    4201 | 3> %TDDFT NROOTS 25 
    4202 | 4> DOSOC TRUE 
    4203 | 5> TDA FALSE 
    4204 | 6> END 
    4205 | 7> 
    4206 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    4207 | 9> END 
    4208 | 10> 
    4209 | 11> %maxcore 2000 
    4210 | 12> 
    4211 | 13> %pal 
    4212 | 14> nprocs 12 
    4213 | 15> end 
    4214 | 16> 
    4215 | 17> * xyz 0 1 
    4216 | 18> 83 2.087667 -0.000006 0.240438 
    4217 | 19> 7 -0.722927 -1.283564 -0.590160 
    4218 | 20> 7 0.780328 -2.841111 -0.865204 
    4219 | 21> 7 -0.722946 1.283803 -0.589769 
    4220 | 22> 7 0.780342 2.841352 -0.864592 
    4221 | 23> 6 0.591892 -1.549430 -0.473449 
    4222 | 24> 6 -1.368830 -2.404456 -1.056748 
    4223 | 25> 1 -2.442504 -2.422303 -1.213077 
    4224 | 26> 6 -0.441020 -3.379910 -1.230352 
    4225 | 27> 1 -0.562202 -4.401319 -1.569019 
    4226 | 28> 6 2.079684 -3.548714 -0.969445 
    4227 | 29> 6 2.827188 -3.432702 0.358577 
    4228 | 30> 1 3.152953 -2.404579 0.569640 
    4229 | 31> 1 2.197191 -3.772086 1.193434 
    4230 | 32> 1 3.735026 -4.052325 0.327173 
    4231 | 33> 6 2.880588 -2.941690 -2.121368 
    4232 | 34> 1 2.340868 -3.071433 -3.071403 
    4233 | 35> 1 3.044465 -1.864918 -1.959166 
    4234 | 36> 1 3.859185 -3.437304 -2.205090 
    4235 | 37> 6 1.833016 -5.030163 -1.247417 
    4236 | 38> 1 1.229672 -5.499777 -0.456228 
    4237 | 39> 1 1.341645 -5.192451 -2.217409 
    4238 | 40> 1 2.803010 -5.545025 -1.282487 
    4239 | 41> 6 0.591897 1.549559 -0.473190 
    4240 | 42> 6 -1.368876 2.404872 -1.055882 
    4241 | 43> 1 -2.442571 2.422814 -1.212066 
    4242 | 44> 6 -0.441043 3.380333 -1.229347 
    4243 | 45> 1 -0.562226 4.401842 -1.567709 
    4244 | 46> 6 2.079725 3.548932 -0.968696 
    4245 | 47> 6 2.827026 3.432959 0.359443 
    4246 | 48> 1 2.197012 3.772739 1.194130 
    4247 | 49> 1 3.152358 2.404767 0.570836 
    4248 | 50> 1 3.735079 4.052266 0.328044 
    4249 | 51> 6 2.880767 2.941894 -2.120510 
    4250 | 52> 1 3.044676 1.865128 -1.958307 
    4251 | 53> 1 2.341144 3.071607 -3.070602 
    4252 | 54> 1 3.859354 3.437545 -2.204129 
    4253 | 55> 6 1.833137 5.030376 -1.246780 
    4254 | 56> 1 1.341794 5.192600 -2.216798 
    4255 | 57> 1 1.229808 5.500099 -0.455645 
    4256 | 58> 1 2.803162 5.545180 -1.281858 
    4257 | 59> 6 -1.425573 -0.000240 1.564746 
    4258 | 60> 6 -1.454734 -1.191981 2.300664 
    4259 | 61> 1 -1.438611 -2.150559 1.772074 
    4260 | 62> 6 -1.498438 -1.196708 3.693008 
    4261 | 63> 1 -1.517218 -2.149726 4.231254 
    4262 | 64> 6 -1.516109 -0.000716 4.418659 
    4263 | 65> 6 -1.498565 1.195518 3.693405 
    4264 | 66> 1 -1.517446 2.148364 4.231954 
    4265 | 67> 6 -1.454858 1.191261 2.301058 
    4266 | 68> 1 -1.438835 2.150023 1.772805 
    4267 | 69> 6 -1.521565 -0.000961 5.920459 
    4268 | 70> 1 -0.493824 -0.000693 6.322221 
    4269 | 71> 1 -2.027515 0.889255 6.323092 
    4270 | 72> 1 -2.026951 -0.891632 6.322796 
    4271 | 73> 6 -2.978046 0.000118 -0.646992 
    4272 | 74> 6 -3.210226 0.000387 -2.035249 
    4273 | 75> 1 -2.355365 0.000545 -2.720246 
    4274 | 76> 6 -4.494468 0.000420 -2.568700 
    4275 | 77> 1 -4.631459 0.000599 -3.654844 
    4276 | 78> 6 -5.620878 0.000200 -1.732934 
    4277 | 79> 6 -5.402668 -0.000076 -0.353731 
    4278 | 80> 1 -6.262348 -0.000294 0.323388 
    4279 | 81> 6 -4.109548 -0.000107 0.174887 
    4280 | 82> 1 -3.976434 -0.000333 1.260187 
    4281 | 83> 6 -7.006606 0.000463 -2.311382 
    4282 | 84> 1 -7.177030 0.886959 -2.943501 
    4283 | 85> 1 -7.175919 -0.883630 -2.947122 
    4284 | 86> 1 -7.772077 -0.001572 -1.522490 
    4285 | 87> 5 -1.469006 0.000019 -0.051702 
    4286 | 88> * 
    4287 | 89> 
    4288  
    4289 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4290 the following data has been read: error, multiplicity, charge, n_basis, 
    4291 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    4292 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    4293 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    4294 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4295 an error occured while reading the ORCA output file 
    4296 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4297 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    4298 -3140.22 ) ( -0.00 , -0.05 ) 
    4299  
    4300 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4301 the following data has been read: error, multiplicity, charge, n_basis, 
    4302 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    4303 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    4304 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    4305 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4306 INPUT FILE 
    4307  
    4308 ================================================================================ 
    4309 NAME = Bi_SOC.inp 
    4310 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    4311 | 2> 
    4312 | 3> %TDDFT NROOTS 25 
    4313 | 4> DOSOC TRUE 
    4314 | 5> TDA FALSE 
    4315 | 6> END 
    4316 | 7> 
    4317 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    4318 | 9> END 
    4319 | 10> 
    4320 | 11> %maxcore 2000 
    4321 | 12> 
    4322 | 13> %pal 
    4323 | 14> nprocs 12 
    4324 | 15> end 
    4325 | 16> 
    4326 | 17> * xyz 0 1 
    4327 | 18> 83 2.087667 -0.000006 0.240438 
    4328 | 19> 7 -0.722927 -1.283564 -0.590160 
    4329 | 20> 7 0.780328 -2.841111 -0.865204 
    4330 | 21> 7 -0.722946 1.283803 -0.589769 
    4331 | 22> 7 0.780342 2.841352 -0.864592 
    4332 | 23> 6 0.591892 -1.549430 -0.473449 
    4333 | 24> 6 -1.368830 -2.404456 -1.056748 
    4334 | 25> 1 -2.442504 -2.422303 -1.213077 
    4335 | 26> 6 -0.441020 -3.379910 -1.230352 
    4336 | 27> 1 -0.562202 -4.401319 -1.569019 
    4337 | 28> 6 2.079684 -3.548714 -0.969445 
    4338 | 29> 6 2.827188 -3.432702 0.358577 
    4339 | 30> 1 3.152953 -2.404579 0.569640 
    4340 | 31> 1 2.197191 -3.772086 1.193434 
    4341 | 32> 1 3.735026 -4.052325 0.327173 
    4342 | 33> 6 2.880588 -2.941690 -2.121368 
    4343 | 34> 1 2.340868 -3.071433 -3.071403 
    4344 | 35> 1 3.044465 -1.864918 -1.959166 
    4345 | 36> 1 3.859185 -3.437304 -2.205090 
    4346 | 37> 6 1.833016 -5.030163 -1.247417 
    4347 | 38> 1 1.229672 -5.499777 -0.456228 
    4348 | 39> 1 1.341645 -5.192451 -2.217409 
    4349 | 40> 1 2.803010 -5.545025 -1.282487 
    4350 | 41> 6 0.591897 1.549559 -0.473190 
    4351 | 42> 6 -1.368876 2.404872 -1.055882 
    4352 | 43> 1 -2.442571 2.422814 -1.212066 
    4353 | 44> 6 -0.441043 3.380333 -1.229347 
    4354 | 45> 1 -0.562226 4.401842 -1.567709 
    4355 | 46> 6 2.079725 3.548932 -0.968696 
    4356 | 47> 6 2.827026 3.432959 0.359443 
    4357 | 48> 1 2.197012 3.772739 1.194130 
    4358 | 49> 1 3.152358 2.404767 0.570836 
    4359 | 50> 1 3.735079 4.052266 0.328044 
    4360 | 51> 6 2.880767 2.941894 -2.120510 
    4361 | 52> 1 3.044676 1.865128 -1.958307 
    4362 | 53> 1 2.341144 3.071607 -3.070602 
    4363 | 54> 1 3.859354 3.437545 -2.204129 
    4364 | 55> 6 1.833137 5.030376 -1.246780 
    4365 | 56> 1 1.341794 5.192600 -2.216798 
    4366 | 57> 1 1.229808 5.500099 -0.455645 
    4367 | 58> 1 2.803162 5.545180 -1.281858 
    4368 | 59> 6 -1.425573 -0.000240 1.564746 
    4369 | 60> 6 -1.454734 -1.191981 2.300664 
    4370 | 61> 1 -1.438611 -2.150559 1.772074 
    4371 | 62> 6 -1.498438 -1.196708 3.693008 
    4372 | 63> 1 -1.517218 -2.149726 4.231254 
    4373 | 64> 6 -1.516109 -0.000716 4.418659 
    4374 | 65> 6 -1.498565 1.195518 3.693405 
    4375 | 66> 1 -1.517446 2.148364 4.231954 
    4376 | 67> 6 -1.454858 1.191261 2.301058 
    4377 | 68> 1 -1.438835 2.150023 1.772805 
    4378 | 69> 6 -1.521565 -0.000961 5.920459 
    4379 | 70> 1 -0.493824 -0.000693 6.322221 
    4380 | 71> 1 -2.027515 0.889255 6.323092 
    4381 | 72> 1 -2.026951 -0.891632 6.322796 
    4382 | 73> 6 -2.978046 0.000118 -0.646992 
    4383 | 74> 6 -3.210226 0.000387 -2.035249 
    4384 | 75> 1 -2.355365 0.000545 -2.720246 
    4385 | 76> 6 -4.494468 0.000420 -2.568700 
    4386 | 77> 1 -4.631459 0.000599 -3.654844 
    4387 | 78> 6 -5.620878 0.000200 -1.732934 
    4388 | 79> 6 -5.402668 -0.000076 -0.353731 
    4389 | 80> 1 -6.262348 -0.000294 0.323388 
    4390 | 81> 6 -4.109548 -0.000107 0.174887 
    4391 | 82> 1 -3.976434 -0.000333 1.260187 
    4392 | 83> 6 -7.006606 0.000463 -2.311382 
    4393 | 84> 1 -7.177030 0.886959 -2.943501 
    4394 | 85> 1 -7.175919 -0.883630 -2.947122 
    4395 | 86> 1 -7.772077 -0.001572 -1.522490 
    4396 | 87> 5 -1.469006 0.000019 -0.051702 
    4397 | 88> * 
    4398 | 89> 
    4399  
    4400 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4401 the following data has been read: error, multiplicity, charge, n_basis, 
    4402 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    4403 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    4404 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    4405 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4406 an error occured while reading the ORCA output file 
    4407 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4408 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    4409 -3140.22 ) ( -0.00 , -0.05 ) 
    4410  
    4411 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4412 the following data has been read: error, multiplicity, charge, n_basis, 
    4413 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    4414 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    4415 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    4416 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4417 INPUT FILE 
    4418  
    4419 ================================================================================ 
    4420 NAME = Bi_SOC.inp 
    4421 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    4422 | 2> 
    4423 | 3> %TDDFT NROOTS 25 
    4424 | 4> DOSOC TRUE 
    4425 | 5> TDA FALSE 
    4426 | 6> END 
    4427 | 7> 
    4428 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    4429 | 9> END 
    4430 | 10> 
    4431 | 11> %maxcore 2000 
    4432 | 12> 
    4433 | 13> %pal 
    4434 | 14> nprocs 12 
    4435 | 15> end 
    4436 | 16> 
    4437 | 17> * xyz 0 1 
    4438 | 18> 83 2.087667 -0.000006 0.240438 
    4439 | 19> 7 -0.722927 -1.283564 -0.590160 
    4440 | 20> 7 0.780328 -2.841111 -0.865204 
    4441 | 21> 7 -0.722946 1.283803 -0.589769 
    4442 | 22> 7 0.780342 2.841352 -0.864592 
    4443 | 23> 6 0.591892 -1.549430 -0.473449 
    4444 | 24> 6 -1.368830 -2.404456 -1.056748 
    4445 | 25> 1 -2.442504 -2.422303 -1.213077 
    4446 | 26> 6 -0.441020 -3.379910 -1.230352 
    4447 | 27> 1 -0.562202 -4.401319 -1.569019 
    4448 | 28> 6 2.079684 -3.548714 -0.969445 
    4449 | 29> 6 2.827188 -3.432702 0.358577 
    4450 | 30> 1 3.152953 -2.404579 0.569640 
    4451 | 31> 1 2.197191 -3.772086 1.193434 
    4452 | 32> 1 3.735026 -4.052325 0.327173 
    4453 | 33> 6 2.880588 -2.941690 -2.121368 
    4454 | 34> 1 2.340868 -3.071433 -3.071403 
    4455 | 35> 1 3.044465 -1.864918 -1.959166 
    4456 | 36> 1 3.859185 -3.437304 -2.205090 
    4457 | 37> 6 1.833016 -5.030163 -1.247417 
    4458 | 38> 1 1.229672 -5.499777 -0.456228 
    4459 | 39> 1 1.341645 -5.192451 -2.217409 
    4460 | 40> 1 2.803010 -5.545025 -1.282487 
    4461 | 41> 6 0.591897 1.549559 -0.473190 
    4462 | 42> 6 -1.368876 2.404872 -1.055882 
    4463 | 43> 1 -2.442571 2.422814 -1.212066 
    4464 | 44> 6 -0.441043 3.380333 -1.229347 
    4465 | 45> 1 -0.562226 4.401842 -1.567709 
    4466 | 46> 6 2.079725 3.548932 -0.968696 
    4467 | 47> 6 2.827026 3.432959 0.359443 
    4468 | 48> 1 2.197012 3.772739 1.194130 
    4469 | 49> 1 3.152358 2.404767 0.570836 
    4470 | 50> 1 3.735079 4.052266 0.328044 
    4471 | 51> 6 2.880767 2.941894 -2.120510 
    4472 | 52> 1 3.044676 1.865128 -1.958307 
    4473 | 53> 1 2.341144 3.071607 -3.070602 
    4474 | 54> 1 3.859354 3.437545 -2.204129 
    4475 | 55> 6 1.833137 5.030376 -1.246780 
    4476 | 56> 1 1.341794 5.192600 -2.216798 
    4477 | 57> 1 1.229808 5.500099 -0.455645 
    4478 | 58> 1 2.803162 5.545180 -1.281858 
    4479 | 59> 6 -1.425573 -0.000240 1.564746 
    4480 | 60> 6 -1.454734 -1.191981 2.300664 
    4481 | 61> 1 -1.438611 -2.150559 1.772074 
    4482 | 62> 6 -1.498438 -1.196708 3.693008 
    4483 | 63> 1 -1.517218 -2.149726 4.231254 
    4484 | 64> 6 -1.516109 -0.000716 4.418659 
    4485 | 65> 6 -1.498565 1.195518 3.693405 
    4486 | 66> 1 -1.517446 2.148364 4.231954 
    4487 | 67> 6 -1.454858 1.191261 2.301058 
    4488 | 68> 1 -1.438835 2.150023 1.772805 
    4489 | 69> 6 -1.521565 -0.000961 5.920459 
    4490 | 70> 1 -0.493824 -0.000693 6.322221 
    4491 | 71> 1 -2.027515 0.889255 6.323092 
    4492 | 72> 1 -2.026951 -0.891632 6.322796 
    4493 | 73> 6 -2.978046 0.000118 -0.646992 
    4494 | 74> 6 -3.210226 0.000387 -2.035249 
    4495 | 75> 1 -2.355365 0.000545 -2.720246 
    4496 | 76> 6 -4.494468 0.000420 -2.568700 
    4497 | 77> 1 -4.631459 0.000599 -3.654844 
    4498 | 78> 6 -5.620878 0.000200 -1.732934 
    4499 | 79> 6 -5.402668 -0.000076 -0.353731 
    4500 | 80> 1 -6.262348 -0.000294 0.323388 
    4501 | 81> 6 -4.109548 -0.000107 0.174887 
    4502 | 82> 1 -3.976434 -0.000333 1.260187 
    4503 | 83> 6 -7.006606 0.000463 -2.311382 
    4504 | 84> 1 -7.177030 0.886959 -2.943501 
    4505 | 85> 1 -7.175919 -0.883630 -2.947122 
    4506 | 86> 1 -7.772077 -0.001572 -1.522490 
    4507 | 87> 5 -1.469006 0.000019 -0.051702 
    4508 | 88> * 
    4509 | 89> 
    4510  
    4511 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4512 the following data has been read: error, multiplicity, charge, n_basis, 
    4513 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    4514 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    4515 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    4516 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4517 an error occured while reading the ORCA output file 
    4518 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4519 last line read: 1 0 ( 0.00 , -1547.07 ) ( 0.00 , 
    4520 -3165.91 ) ( -0.00 , -0.08 ) 
    4521  
    4522 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4523 the following data has been read: error, multiplicity, charge, n_basis, 
    4524 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    4525 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    4526 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    4527 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4528 INPUT FILE 
    4529  
    4530 ================================================================================ 
    4531 NAME = Bi_SOC_C6H6.inp 
    4532 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(benzene) RI-SOMF(1X) 
    4533 | 2> 
    4534 | 3> %TDDFT NROOTS 25 
    4535 | 4> DOSOC TRUE 
    4536 | 5> TDA FALSE 
    4537 | 6> END 
    4538 | 7> 
    4539 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    4540 | 9> END 
    4541 | 10> 
    4542 | 11> %maxcore 2000 
    4543 | 12> 
    4544 | 13> %pal 
    4545 | 14> nprocs 12 
    4546 | 15> end 
    4547 | 16> 
    4548 | 17> * xyz 0 1 
    4549 | 18> 83 2.087667 -0.000006 0.240438 
    4550 | 19> 7 -0.722927 -1.283564 -0.590160 
    4551 | 20> 7 0.780328 -2.841111 -0.865204 
    4552 | 21> 7 -0.722946 1.283803 -0.589769 
    4553 | 22> 7 0.780342 2.841352 -0.864592 
    4554 | 23> 6 0.591892 -1.549430 -0.473449 
    4555 | 24> 6 -1.368830 -2.404456 -1.056748 
    4556 | 25> 1 -2.442504 -2.422303 -1.213077 
    4557 | 26> 6 -0.441020 -3.379910 -1.230352 
    4558 | 27> 1 -0.562202 -4.401319 -1.569019 
    4559 | 28> 6 2.079684 -3.548714 -0.969445 
    4560 | 29> 6 2.827188 -3.432702 0.358577 
    4561 | 30> 1 3.152953 -2.404579 0.569640 
    4562 | 31> 1 2.197191 -3.772086 1.193434 
    4563 | 32> 1 3.735026 -4.052325 0.327173 
    4564 | 33> 6 2.880588 -2.941690 -2.121368 
    4565 | 34> 1 2.340868 -3.071433 -3.071403 
    4566 | 35> 1 3.044465 -1.864918 -1.959166 
    4567 | 36> 1 3.859185 -3.437304 -2.205090 
    4568 | 37> 6 1.833016 -5.030163 -1.247417 
    4569 | 38> 1 1.229672 -5.499777 -0.456228 
    4570 | 39> 1 1.341645 -5.192451 -2.217409 
    4571 | 40> 1 2.803010 -5.545025 -1.282487 
    4572 | 41> 6 0.591897 1.549559 -0.473190 
    4573 | 42> 6 -1.368876 2.404872 -1.055882 
    4574 | 43> 1 -2.442571 2.422814 -1.212066 
    4575 | 44> 6 -0.441043 3.380333 -1.229347 
    4576 | 45> 1 -0.562226 4.401842 -1.567709 
    4577 | 46> 6 2.079725 3.548932 -0.968696 
    4578 | 47> 6 2.827026 3.432959 0.359443 
    4579 | 48> 1 2.197012 3.772739 1.194130 
    4580 | 49> 1 3.152358 2.404767 0.570836 
    4581 | 50> 1 3.735079 4.052266 0.328044 
    4582 | 51> 6 2.880767 2.941894 -2.120510 
    4583 | 52> 1 3.044676 1.865128 -1.958307 
    4584 | 53> 1 2.341144 3.071607 -3.070602 
    4585 | 54> 1 3.859354 3.437545 -2.204129 
    4586 | 55> 6 1.833137 5.030376 -1.246780 
    4587 | 56> 1 1.341794 5.192600 -2.216798 
    4588 | 57> 1 1.229808 5.500099 -0.455645 
    4589 | 58> 1 2.803162 5.545180 -1.281858 
    4590 | 59> 6 -1.425573 -0.000240 1.564746 
    4591 | 60> 6 -1.454734 -1.191981 2.300664 
    4592 | 61> 1 -1.438611 -2.150559 1.772074 
    4593 | 62> 6 -1.498438 -1.196708 3.693008 
    4594 | 63> 1 -1.517218 -2.149726 4.231254 
    4595 | 64> 6 -1.516109 -0.000716 4.418659 
    4596 | 65> 6 -1.498565 1.195518 3.693405 
    4597 | 66> 1 -1.517446 2.148364 4.231954 
    4598 | 67> 6 -1.454858 1.191261 2.301058 
    4599 | 68> 1 -1.438835 2.150023 1.772805 
    4600 | 69> 6 -1.521565 -0.000961 5.920459 
    4601 | 70> 1 -0.493824 -0.000693 6.322221 
    4602 | 71> 1 -2.027515 0.889255 6.323092 
    4603 | 72> 1 -2.026951 -0.891632 6.322796 
    4604 | 73> 6 -2.978046 0.000118 -0.646992 
    4605 | 74> 6 -3.210226 0.000387 -2.035249 
    4606 | 75> 1 -2.355365 0.000545 -2.720246 
    4607 | 76> 6 -4.494468 0.000420 -2.568700 
    4608 | 77> 1 -4.631459 0.000599 -3.654844 
    4609 | 78> 6 -5.620878 0.000200 -1.732934 
    4610 | 79> 6 -5.402668 -0.000076 -0.353731 
    4611 | 80> 1 -6.262348 -0.000294 0.323388 
    4612 | 81> 6 -4.109548 -0.000107 0.174887 
    4613 | 82> 1 -3.976434 -0.000333 1.260187 
    4614 | 83> 6 -7.006606 0.000463 -2.311382 
    4615 | 84> 1 -7.177030 0.886959 -2.943501 
    4616 | 85> 1 -7.175919 -0.883630 -2.947122 
    4617 | 86> 1 -7.772077 -0.001572 -1.522490 
    4618 | 87> 5 -1.469006 0.000019 -0.051702 
    4619 | 88> * 
    4620 | 89> 
    4621  
    4622 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4623 the following data has been read: error, multiplicity, charge, n_basis, 
    4624 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    4625 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    4626 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    4627  
    4628 Traceback (most recent call last): 
    4629 File "C:\Program Files\ChimeraX 1.9\bin\Lib\site-
    4630 packages\chimerax\open_command\dialog.py", line 334, in _qt_safe 
    4631 run(session, "open " + " ".join([FileNameArg.unparse(p) for p in paths]) + ("" 
    4632 File "C:\Program Files\ChimeraX 1.9\bin\Lib\site-
    4633 packages\chimerax\core\commands\run.py", line 49, in run 
    4634 results = command.run(text, log=log, return_json=return_json) 
    4635 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    4636 File "C:\Program Files\ChimeraX 1.9\bin\Lib\site-
    4637 packages\chimerax\core\commands\cli.py", line 3213, in run 
    4638 result = ci.function(session, **kw_args) 
    4639 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    4640 File "C:\Program Files\ChimeraX 1.9\bin\Lib\site-
    4641 packages\chimerax\open_command\cmd.py", line 132, in cmd_open 
    4642 models = Command(session, registry=registry).run(provider_cmd_text,
    4643 log=log)[0] 
    4644 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    4645 File "C:\Program Files\ChimeraX 1.9\bin\Lib\site-
    4646 packages\chimerax\core\commands\cli.py", line 3213, in run 
    4647 result = ci.function(session, **kw_args) 
    4648 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    4649 File "C:\Program Files\ChimeraX 1.9\bin\Lib\site-
    4650 packages\chimerax\open_command\cmd.py", line 215, in provider_open 
    4651 models, status = collated_open(session, None, [data], data_format,
    4652 _add_models, 
    4653 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    4654 File "C:\Program Files\ChimeraX 1.9\bin\Lib\site-
    4655 packages\chimerax\open_command\cmd.py", line 526, in collated_open 
    4656 return remember_data_format() 
    4657 ^^^^^^^^^^^^^^^^^^^^^^ 
    4658 File "C:\Program Files\ChimeraX 1.9\bin\Lib\site-
    4659 packages\chimerax\open_command\cmd.py", line 497, in remember_data_format 
    4660 models, status = func(*func_args, **func_kw) 
    4661 ^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    4662 File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    4663 packages\SEQCROW\\__init__.py", line 596, in open 
    4664 return open_aarontools( 
    4665 ^^^^^^^^^^^^^^^^ 
    4666 File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    4667 packages\SEQCROW\io.py", line 46, in open_aarontools 
    4668 raise e 
    4669 File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    4670 packages\SEQCROW\io.py", line 33, in open_aarontools 
    4671 fr = FileReader( 
    4672 ^^^^^^^^^^^ 
    4673 File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    4674 packages\AaronTools\fileIO.py", line 1630, in __init__ 
    4675 self.read_orca_out(f, get_all, just_geom, log=None) 
    4676 File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    4677 packages\AaronTools\fileIO.py", line 3189, in read_orca_out 
    4678 raise e 
    4679 File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    4680 packages\AaronTools\fileIO.py", line 3000, in read_orca_out 
    4681 re_y = float(line[71:78]) 
    4682 ^^^^^^^^^^^^^^^^^^ 
    4683 ValueError: could not convert string to float: '( -0.0' 
    4684  
    4685 ValueError: could not convert string to float: '( -0.0' 
    4686  
    4687 File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    4688 packages\AaronTools\fileIO.py", line 3000, in read_orca_out 
    4689 re_y = float(line[71:78]) 
    4690 ^^^^^^^^^^^^^^^^^^ 
    4691  
    4692 See log for complete Python traceback. 
    4693  
    4694 
    4695 > ui tool show "UV/Vis Spectrum"
    4696 
    4697 > open C:/Users/User1/Downloads/Bi_SOC_C6H6.out
    4698 
    4699 Summary of feedback from opening C:/Users/User1/Downloads/Bi_SOC_C6H6.out 
    4700 --- 
    4701 error | unable to open Bi_SOC_C6H6.out as a Psi4 output file 
    4702 warnings | WARNING AaronTools.fileIO.FileReader.read_orca_out   
    4703 an error occured while reading the ORCA output file 
    4704 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4705 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    4706 -3140.22 ) ( -0.00 , -0.05 ) 
    4707  
    4708 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4709 the following data has been read: error, multiplicity, charge, n_basis, 
    4710 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    4711 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    4712 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    4713 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4714 INPUT FILE 
    4715  
    4716 ================================================================================ 
    4717 NAME = Bi_SOC.inp 
    4718 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    4719 | 2> 
    4720 | 3> %TDDFT NROOTS 25 
    4721 | 4> DOSOC TRUE 
    4722 | 5> TDA FALSE 
    4723 | 6> END 
    4724 | 7> 
    4725 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    4726 | 9> END 
    4727 | 10> 
    4728 | 11> %maxcore 2000 
    4729 | 12> 
    4730 | 13> %pal 
    4731 | 14> nprocs 12 
    4732 | 15> end 
    4733 | 16> 
    4734 | 17> * xyz 0 1 
    4735 | 18> 83 2.087667 -0.000006 0.240438 
    4736 | 19> 7 -0.722927 -1.283564 -0.590160 
    4737 | 20> 7 0.780328 -2.841111 -0.865204 
    4738 | 21> 7 -0.722946 1.283803 -0.589769 
    4739 | 22> 7 0.780342 2.841352 -0.864592 
    4740 | 23> 6 0.591892 -1.549430 -0.473449 
    4741 | 24> 6 -1.368830 -2.404456 -1.056748 
    4742 | 25> 1 -2.442504 -2.422303 -1.213077 
    4743 | 26> 6 -0.441020 -3.379910 -1.230352 
    4744 | 27> 1 -0.562202 -4.401319 -1.569019 
    4745 | 28> 6 2.079684 -3.548714 -0.969445 
    4746 | 29> 6 2.827188 -3.432702 0.358577 
    4747 | 30> 1 3.152953 -2.404579 0.569640 
    4748 | 31> 1 2.197191 -3.772086 1.193434 
    4749 | 32> 1 3.735026 -4.052325 0.327173 
    4750 | 33> 6 2.880588 -2.941690 -2.121368 
    4751 | 34> 1 2.340868 -3.071433 -3.071403 
    4752 | 35> 1 3.044465 -1.864918 -1.959166 
    4753 | 36> 1 3.859185 -3.437304 -2.205090 
    4754 | 37> 6 1.833016 -5.030163 -1.247417 
    4755 | 38> 1 1.229672 -5.499777 -0.456228 
    4756 | 39> 1 1.341645 -5.192451 -2.217409 
    4757 | 40> 1 2.803010 -5.545025 -1.282487 
    4758 | 41> 6 0.591897 1.549559 -0.473190 
    4759 | 42> 6 -1.368876 2.404872 -1.055882 
    4760 | 43> 1 -2.442571 2.422814 -1.212066 
    4761 | 44> 6 -0.441043 3.380333 -1.229347 
    4762 | 45> 1 -0.562226 4.401842 -1.567709 
    4763 | 46> 6 2.079725 3.548932 -0.968696 
    4764 | 47> 6 2.827026 3.432959 0.359443 
    4765 | 48> 1 2.197012 3.772739 1.194130 
    4766 | 49> 1 3.152358 2.404767 0.570836 
    4767 | 50> 1 3.735079 4.052266 0.328044 
    4768 | 51> 6 2.880767 2.941894 -2.120510 
    4769 | 52> 1 3.044676 1.865128 -1.958307 
    4770 | 53> 1 2.341144 3.071607 -3.070602 
    4771 | 54> 1 3.859354 3.437545 -2.204129 
    4772 | 55> 6 1.833137 5.030376 -1.246780 
    4773 | 56> 1 1.341794 5.192600 -2.216798 
    4774 | 57> 1 1.229808 5.500099 -0.455645 
    4775 | 58> 1 2.803162 5.545180 -1.281858 
    4776 | 59> 6 -1.425573 -0.000240 1.564746 
    4777 | 60> 6 -1.454734 -1.191981 2.300664 
    4778 | 61> 1 -1.438611 -2.150559 1.772074 
    4779 | 62> 6 -1.498438 -1.196708 3.693008 
    4780 | 63> 1 -1.517218 -2.149726 4.231254 
    4781 | 64> 6 -1.516109 -0.000716 4.418659 
    4782 | 65> 6 -1.498565 1.195518 3.693405 
    4783 | 66> 1 -1.517446 2.148364 4.231954 
    4784 | 67> 6 -1.454858 1.191261 2.301058 
    4785 | 68> 1 -1.438835 2.150023 1.772805 
    4786 | 69> 6 -1.521565 -0.000961 5.920459 
    4787 | 70> 1 -0.493824 -0.000693 6.322221 
    4788 | 71> 1 -2.027515 0.889255 6.323092 
    4789 | 72> 1 -2.026951 -0.891632 6.322796 
    4790 | 73> 6 -2.978046 0.000118 -0.646992 
    4791 | 74> 6 -3.210226 0.000387 -2.035249 
    4792 | 75> 1 -2.355365 0.000545 -2.720246 
    4793 | 76> 6 -4.494468 0.000420 -2.568700 
    4794 | 77> 1 -4.631459 0.000599 -3.654844 
    4795 | 78> 6 -5.620878 0.000200 -1.732934 
    4796 | 79> 6 -5.402668 -0.000076 -0.353731 
    4797 | 80> 1 -6.262348 -0.000294 0.323388 
    4798 | 81> 6 -4.109548 -0.000107 0.174887 
    4799 | 82> 1 -3.976434 -0.000333 1.260187 
    4800 | 83> 6 -7.006606 0.000463 -2.311382 
    4801 | 84> 1 -7.177030 0.886959 -2.943501 
    4802 | 85> 1 -7.175919 -0.883630 -2.947122 
    4803 | 86> 1 -7.772077 -0.001572 -1.522490 
    4804 | 87> 5 -1.469006 0.000019 -0.051702 
    4805 | 88> * 
    4806 | 89> 
    4807  
    4808 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4809 the following data has been read: error, multiplicity, charge, n_basis, 
    4810 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    4811 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    4812 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    4813 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4814 an error occured while reading the ORCA output file 
    4815 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4816 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    4817 -3140.22 ) ( -0.00 , -0.05 ) 
    4818  
    4819 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4820 the following data has been read: error, multiplicity, charge, n_basis, 
    4821 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    4822 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    4823 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    4824 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4825 INPUT FILE 
    4826  
    4827 ================================================================================ 
    4828 NAME = Bi_SOC.inp 
    4829 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    4830 | 2> 
    4831 | 3> %TDDFT NROOTS 25 
    4832 | 4> DOSOC TRUE 
    4833 | 5> TDA FALSE 
    4834 | 6> END 
    4835 | 7> 
    4836 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    4837 | 9> END 
    4838 | 10> 
    4839 | 11> %maxcore 2000 
    4840 | 12> 
    4841 | 13> %pal 
    4842 | 14> nprocs 12 
    4843 | 15> end 
    4844 | 16> 
    4845 | 17> * xyz 0 1 
    4846 | 18> 83 2.087667 -0.000006 0.240438 
    4847 | 19> 7 -0.722927 -1.283564 -0.590160 
    4848 | 20> 7 0.780328 -2.841111 -0.865204 
    4849 | 21> 7 -0.722946 1.283803 -0.589769 
    4850 | 22> 7 0.780342 2.841352 -0.864592 
    4851 | 23> 6 0.591892 -1.549430 -0.473449 
    4852 | 24> 6 -1.368830 -2.404456 -1.056748 
    4853 | 25> 1 -2.442504 -2.422303 -1.213077 
    4854 | 26> 6 -0.441020 -3.379910 -1.230352 
    4855 | 27> 1 -0.562202 -4.401319 -1.569019 
    4856 | 28> 6 2.079684 -3.548714 -0.969445 
    4857 | 29> 6 2.827188 -3.432702 0.358577 
    4858 | 30> 1 3.152953 -2.404579 0.569640 
    4859 | 31> 1 2.197191 -3.772086 1.193434 
    4860 | 32> 1 3.735026 -4.052325 0.327173 
    4861 | 33> 6 2.880588 -2.941690 -2.121368 
    4862 | 34> 1 2.340868 -3.071433 -3.071403 
    4863 | 35> 1 3.044465 -1.864918 -1.959166 
    4864 | 36> 1 3.859185 -3.437304 -2.205090 
    4865 | 37> 6 1.833016 -5.030163 -1.247417 
    4866 | 38> 1 1.229672 -5.499777 -0.456228 
    4867 | 39> 1 1.341645 -5.192451 -2.217409 
    4868 | 40> 1 2.803010 -5.545025 -1.282487 
    4869 | 41> 6 0.591897 1.549559 -0.473190 
    4870 | 42> 6 -1.368876 2.404872 -1.055882 
    4871 | 43> 1 -2.442571 2.422814 -1.212066 
    4872 | 44> 6 -0.441043 3.380333 -1.229347 
    4873 | 45> 1 -0.562226 4.401842 -1.567709 
    4874 | 46> 6 2.079725 3.548932 -0.968696 
    4875 | 47> 6 2.827026 3.432959 0.359443 
    4876 | 48> 1 2.197012 3.772739 1.194130 
    4877 | 49> 1 3.152358 2.404767 0.570836 
    4878 | 50> 1 3.735079 4.052266 0.328044 
    4879 | 51> 6 2.880767 2.941894 -2.120510 
    4880 | 52> 1 3.044676 1.865128 -1.958307 
    4881 | 53> 1 2.341144 3.071607 -3.070602 
    4882 | 54> 1 3.859354 3.437545 -2.204129 
    4883 | 55> 6 1.833137 5.030376 -1.246780 
    4884 | 56> 1 1.341794 5.192600 -2.216798 
    4885 | 57> 1 1.229808 5.500099 -0.455645 
    4886 | 58> 1 2.803162 5.545180 -1.281858 
    4887 | 59> 6 -1.425573 -0.000240 1.564746 
    4888 | 60> 6 -1.454734 -1.191981 2.300664 
    4889 | 61> 1 -1.438611 -2.150559 1.772074 
    4890 | 62> 6 -1.498438 -1.196708 3.693008 
    4891 | 63> 1 -1.517218 -2.149726 4.231254 
    4892 | 64> 6 -1.516109 -0.000716 4.418659 
    4893 | 65> 6 -1.498565 1.195518 3.693405 
    4894 | 66> 1 -1.517446 2.148364 4.231954 
    4895 | 67> 6 -1.454858 1.191261 2.301058 
    4896 | 68> 1 -1.438835 2.150023 1.772805 
    4897 | 69> 6 -1.521565 -0.000961 5.920459 
    4898 | 70> 1 -0.493824 -0.000693 6.322221 
    4899 | 71> 1 -2.027515 0.889255 6.323092 
    4900 | 72> 1 -2.026951 -0.891632 6.322796 
    4901 | 73> 6 -2.978046 0.000118 -0.646992 
    4902 | 74> 6 -3.210226 0.000387 -2.035249 
    4903 | 75> 1 -2.355365 0.000545 -2.720246 
    4904 | 76> 6 -4.494468 0.000420 -2.568700 
    4905 | 77> 1 -4.631459 0.000599 -3.654844 
    4906 | 78> 6 -5.620878 0.000200 -1.732934 
    4907 | 79> 6 -5.402668 -0.000076 -0.353731 
    4908 | 80> 1 -6.262348 -0.000294 0.323388 
    4909 | 81> 6 -4.109548 -0.000107 0.174887 
    4910 | 82> 1 -3.976434 -0.000333 1.260187 
    4911 | 83> 6 -7.006606 0.000463 -2.311382 
    4912 | 84> 1 -7.177030 0.886959 -2.943501 
    4913 | 85> 1 -7.175919 -0.883630 -2.947122 
    4914 | 86> 1 -7.772077 -0.001572 -1.522490 
    4915 | 87> 5 -1.469006 0.000019 -0.051702 
    4916 | 88> * 
    4917 | 89> 
    4918  
    4919 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4920 the following data has been read: error, multiplicity, charge, n_basis, 
    4921 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    4922 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    4923 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    4924 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4925 an error occured while reading the ORCA output file 
    4926 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4927 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    4928 -3140.22 ) ( -0.00 , -0.05 ) 
    4929  
    4930 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4931 the following data has been read: error, multiplicity, charge, n_basis, 
    4932 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    4933 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    4934 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    4935 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4936 INPUT FILE 
    4937  
    4938 ================================================================================ 
    4939 NAME = Bi_SOC.inp 
    4940 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    4941 | 2> 
    4942 | 3> %TDDFT NROOTS 25 
    4943 | 4> DOSOC TRUE 
    4944 | 5> TDA FALSE 
    4945 | 6> END 
    4946 | 7> 
    4947 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    4948 | 9> END 
    4949 | 10> 
    4950 | 11> %maxcore 2000 
    4951 | 12> 
    4952 | 13> %pal 
    4953 | 14> nprocs 12 
    4954 | 15> end 
    4955 | 16> 
    4956 | 17> * xyz 0 1 
    4957 | 18> 83 2.087667 -0.000006 0.240438 
    4958 | 19> 7 -0.722927 -1.283564 -0.590160 
    4959 | 20> 7 0.780328 -2.841111 -0.865204 
    4960 | 21> 7 -0.722946 1.283803 -0.589769 
    4961 | 22> 7 0.780342 2.841352 -0.864592 
    4962 | 23> 6 0.591892 -1.549430 -0.473449 
    4963 | 24> 6 -1.368830 -2.404456 -1.056748 
    4964 | 25> 1 -2.442504 -2.422303 -1.213077 
    4965 | 26> 6 -0.441020 -3.379910 -1.230352 
    4966 | 27> 1 -0.562202 -4.401319 -1.569019 
    4967 | 28> 6 2.079684 -3.548714 -0.969445 
    4968 | 29> 6 2.827188 -3.432702 0.358577 
    4969 | 30> 1 3.152953 -2.404579 0.569640 
    4970 | 31> 1 2.197191 -3.772086 1.193434 
    4971 | 32> 1 3.735026 -4.052325 0.327173 
    4972 | 33> 6 2.880588 -2.941690 -2.121368 
    4973 | 34> 1 2.340868 -3.071433 -3.071403 
    4974 | 35> 1 3.044465 -1.864918 -1.959166 
    4975 | 36> 1 3.859185 -3.437304 -2.205090 
    4976 | 37> 6 1.833016 -5.030163 -1.247417 
    4977 | 38> 1 1.229672 -5.499777 -0.456228 
    4978 | 39> 1 1.341645 -5.192451 -2.217409 
    4979 | 40> 1 2.803010 -5.545025 -1.282487 
    4980 | 41> 6 0.591897 1.549559 -0.473190 
    4981 | 42> 6 -1.368876 2.404872 -1.055882 
    4982 | 43> 1 -2.442571 2.422814 -1.212066 
    4983 | 44> 6 -0.441043 3.380333 -1.229347 
    4984 | 45> 1 -0.562226 4.401842 -1.567709 
    4985 | 46> 6 2.079725 3.548932 -0.968696 
    4986 | 47> 6 2.827026 3.432959 0.359443 
    4987 | 48> 1 2.197012 3.772739 1.194130 
    4988 | 49> 1 3.152358 2.404767 0.570836 
    4989 | 50> 1 3.735079 4.052266 0.328044 
    4990 | 51> 6 2.880767 2.941894 -2.120510 
    4991 | 52> 1 3.044676 1.865128 -1.958307 
    4992 | 53> 1 2.341144 3.071607 -3.070602 
    4993 | 54> 1 3.859354 3.437545 -2.204129 
    4994 | 55> 6 1.833137 5.030376 -1.246780 
    4995 | 56> 1 1.341794 5.192600 -2.216798 
    4996 | 57> 1 1.229808 5.500099 -0.455645 
    4997 | 58> 1 2.803162 5.545180 -1.281858 
    4998 | 59> 6 -1.425573 -0.000240 1.564746 
    4999 | 60> 6 -1.454734 -1.191981 2.300664 
    5000 | 61> 1 -1.438611 -2.150559 1.772074 
    5001 | 62> 6 -1.498438 -1.196708 3.693008 
    5002 | 63> 1 -1.517218 -2.149726 4.231254 
    5003 | 64> 6 -1.516109 -0.000716 4.418659 
    5004 | 65> 6 -1.498565 1.195518 3.693405 
    5005 | 66> 1 -1.517446 2.148364 4.231954 
    5006 | 67> 6 -1.454858 1.191261 2.301058 
    5007 | 68> 1 -1.438835 2.150023 1.772805 
    5008 | 69> 6 -1.521565 -0.000961 5.920459 
    5009 | 70> 1 -0.493824 -0.000693 6.322221 
    5010 | 71> 1 -2.027515 0.889255 6.323092 
    5011 | 72> 1 -2.026951 -0.891632 6.322796 
    5012 | 73> 6 -2.978046 0.000118 -0.646992 
    5013 | 74> 6 -3.210226 0.000387 -2.035249 
    5014 | 75> 1 -2.355365 0.000545 -2.720246 
    5015 | 76> 6 -4.494468 0.000420 -2.568700 
    5016 | 77> 1 -4.631459 0.000599 -3.654844 
    5017 | 78> 6 -5.620878 0.000200 -1.732934 
    5018 | 79> 6 -5.402668 -0.000076 -0.353731 
    5019 | 80> 1 -6.262348 -0.000294 0.323388 
    5020 | 81> 6 -4.109548 -0.000107 0.174887 
    5021 | 82> 1 -3.976434 -0.000333 1.260187 
    5022 | 83> 6 -7.006606 0.000463 -2.311382 
    5023 | 84> 1 -7.177030 0.886959 -2.943501 
    5024 | 85> 1 -7.175919 -0.883630 -2.947122 
    5025 | 86> 1 -7.772077 -0.001572 -1.522490 
    5026 | 87> 5 -1.469006 0.000019 -0.051702 
    5027 | 88> * 
    5028 | 89> 
    5029  
    5030 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5031 the following data has been read: error, multiplicity, charge, n_basis, 
    5032 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    5033 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    5034 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    5035 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5036 an error occured while reading the ORCA output file 
    5037 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5038 last line read: 1 0 ( 0.00 , -1547.07 ) ( 0.00 , 
    5039 -3165.91 ) ( -0.00 , -0.08 ) 
    5040  
    5041 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5042 the following data has been read: error, multiplicity, charge, n_basis, 
    5043 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    5044 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    5045 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    5046 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5047 INPUT FILE 
    5048  
    5049 ================================================================================ 
    5050 NAME = Bi_SOC_C6H6.inp 
    5051 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(benzene) RI-SOMF(1X) 
    5052 | 2> 
    5053 | 3> %TDDFT NROOTS 25 
    5054 | 4> DOSOC TRUE 
    5055 | 5> TDA FALSE 
    5056 | 6> END 
    5057 | 7> 
    5058 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    5059 | 9> END 
    5060 | 10> 
    5061 | 11> %maxcore 2000 
    5062 | 12> 
    5063 | 13> %pal 
    5064 | 14> nprocs 12 
    5065 | 15> end 
    5066 | 16> 
    5067 | 17> * xyz 0 1 
    5068 | 18> 83 2.087667 -0.000006 0.240438 
    5069 | 19> 7 -0.722927 -1.283564 -0.590160 
    5070 | 20> 7 0.780328 -2.841111 -0.865204 
    5071 | 21> 7 -0.722946 1.283803 -0.589769 
    5072 | 22> 7 0.780342 2.841352 -0.864592 
    5073 | 23> 6 0.591892 -1.549430 -0.473449 
    5074 | 24> 6 -1.368830 -2.404456 -1.056748 
    5075 | 25> 1 -2.442504 -2.422303 -1.213077 
    5076 | 26> 6 -0.441020 -3.379910 -1.230352 
    5077 | 27> 1 -0.562202 -4.401319 -1.569019 
    5078 | 28> 6 2.079684 -3.548714 -0.969445 
    5079 | 29> 6 2.827188 -3.432702 0.358577 
    5080 | 30> 1 3.152953 -2.404579 0.569640 
    5081 | 31> 1 2.197191 -3.772086 1.193434 
    5082 | 32> 1 3.735026 -4.052325 0.327173 
    5083 | 33> 6 2.880588 -2.941690 -2.121368 
    5084 | 34> 1 2.340868 -3.071433 -3.071403 
    5085 | 35> 1 3.044465 -1.864918 -1.959166 
    5086 | 36> 1 3.859185 -3.437304 -2.205090 
    5087 | 37> 6 1.833016 -5.030163 -1.247417 
    5088 | 38> 1 1.229672 -5.499777 -0.456228 
    5089 | 39> 1 1.341645 -5.192451 -2.217409 
    5090 | 40> 1 2.803010 -5.545025 -1.282487 
    5091 | 41> 6 0.591897 1.549559 -0.473190 
    5092 | 42> 6 -1.368876 2.404872 -1.055882 
    5093 | 43> 1 -2.442571 2.422814 -1.212066 
    5094 | 44> 6 -0.441043 3.380333 -1.229347 
    5095 | 45> 1 -0.562226 4.401842 -1.567709 
    5096 | 46> 6 2.079725 3.548932 -0.968696 
    5097 | 47> 6 2.827026 3.432959 0.359443 
    5098 | 48> 1 2.197012 3.772739 1.194130 
    5099 | 49> 1 3.152358 2.404767 0.570836 
    5100 | 50> 1 3.735079 4.052266 0.328044 
    5101 | 51> 6 2.880767 2.941894 -2.120510 
    5102 | 52> 1 3.044676 1.865128 -1.958307 
    5103 | 53> 1 2.341144 3.071607 -3.070602 
    5104 | 54> 1 3.859354 3.437545 -2.204129 
    5105 | 55> 6 1.833137 5.030376 -1.246780 
    5106 | 56> 1 1.341794 5.192600 -2.216798 
    5107 | 57> 1 1.229808 5.500099 -0.455645 
    5108 | 58> 1 2.803162 5.545180 -1.281858 
    5109 | 59> 6 -1.425573 -0.000240 1.564746 
    5110 | 60> 6 -1.454734 -1.191981 2.300664 
    5111 | 61> 1 -1.438611 -2.150559 1.772074 
    5112 | 62> 6 -1.498438 -1.196708 3.693008 
    5113 | 63> 1 -1.517218 -2.149726 4.231254 
    5114 | 64> 6 -1.516109 -0.000716 4.418659 
    5115 | 65> 6 -1.498565 1.195518 3.693405 
    5116 | 66> 1 -1.517446 2.148364 4.231954 
    5117 | 67> 6 -1.454858 1.191261 2.301058 
    5118 | 68> 1 -1.438835 2.150023 1.772805 
    5119 | 69> 6 -1.521565 -0.000961 5.920459 
    5120 | 70> 1 -0.493824 -0.000693 6.322221 
    5121 | 71> 1 -2.027515 0.889255 6.323092 
    5122 | 72> 1 -2.026951 -0.891632 6.322796 
    5123 | 73> 6 -2.978046 0.000118 -0.646992 
    5124 | 74> 6 -3.210226 0.000387 -2.035249 
    5125 | 75> 1 -2.355365 0.000545 -2.720246 
    5126 | 76> 6 -4.494468 0.000420 -2.568700 
    5127 | 77> 1 -4.631459 0.000599 -3.654844 
    5128 | 78> 6 -5.620878 0.000200 -1.732934 
    5129 | 79> 6 -5.402668 -0.000076 -0.353731 
    5130 | 80> 1 -6.262348 -0.000294 0.323388 
    5131 | 81> 6 -4.109548 -0.000107 0.174887 
    5132 | 82> 1 -3.976434 -0.000333 1.260187 
    5133 | 83> 6 -7.006606 0.000463 -2.311382 
    5134 | 84> 1 -7.177030 0.886959 -2.943501 
    5135 | 85> 1 -7.175919 -0.883630 -2.947122 
    5136 | 86> 1 -7.772077 -0.001572 -1.522490 
    5137 | 87> 5 -1.469006 0.000019 -0.051702 
    5138 | 88> * 
    5139 | 89> 
    5140  
    5141 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5142 the following data has been read: error, multiplicity, charge, n_basis, 
    5143 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    5144 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    5145 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    5146 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5147 an error occured while reading the ORCA output file 
    5148  
    5149 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5150 an error occured while reading the ORCA output file 
    5151 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5152 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    5153 -3140.22 ) ( -0.00 , -0.05 ) 
    5154  
    5155 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5156 the following data has been read: error, multiplicity, charge, n_basis, 
    5157 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    5158 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    5159 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    5160 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5161 INPUT FILE 
    5162  
    5163 ================================================================================ 
    5164 NAME = Bi_SOC.inp 
    5165 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    5166 | 2> 
    5167 | 3> %TDDFT NROOTS 25 
    5168 | 4> DOSOC TRUE 
    5169 | 5> TDA FALSE 
    5170 | 6> END 
    5171 | 7> 
    5172 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    5173 | 9> END 
    5174 | 10> 
    5175 | 11> %maxcore 2000 
    5176 | 12> 
    5177 | 13> %pal 
    5178 | 14> nprocs 12 
    5179 | 15> end 
    5180 | 16> 
    5181 | 17> * xyz 0 1 
    5182 | 18> 83 2.087667 -0.000006 0.240438 
    5183 | 19> 7 -0.722927 -1.283564 -0.590160 
    5184 | 20> 7 0.780328 -2.841111 -0.865204 
    5185 | 21> 7 -0.722946 1.283803 -0.589769 
    5186 | 22> 7 0.780342 2.841352 -0.864592 
    5187 | 23> 6 0.591892 -1.549430 -0.473449 
    5188 | 24> 6 -1.368830 -2.404456 -1.056748 
    5189 | 25> 1 -2.442504 -2.422303 -1.213077 
    5190 | 26> 6 -0.441020 -3.379910 -1.230352 
    5191 | 27> 1 -0.562202 -4.401319 -1.569019 
    5192 | 28> 6 2.079684 -3.548714 -0.969445 
    5193 | 29> 6 2.827188 -3.432702 0.358577 
    5194 | 30> 1 3.152953 -2.404579 0.569640 
    5195 | 31> 1 2.197191 -3.772086 1.193434 
    5196 | 32> 1 3.735026 -4.052325 0.327173 
    5197 | 33> 6 2.880588 -2.941690 -2.121368 
    5198 | 34> 1 2.340868 -3.071433 -3.071403 
    5199 | 35> 1 3.044465 -1.864918 -1.959166 
    5200 | 36> 1 3.859185 -3.437304 -2.205090 
    5201 | 37> 6 1.833016 -5.030163 -1.247417 
    5202 | 38> 1 1.229672 -5.499777 -0.456228 
    5203 | 39> 1 1.341645 -5.192451 -2.217409 
    5204 | 40> 1 2.803010 -5.545025 -1.282487 
    5205 | 41> 6 0.591897 1.549559 -0.473190 
    5206 | 42> 6 -1.368876 2.404872 -1.055882 
    5207 | 43> 1 -2.442571 2.422814 -1.212066 
    5208 | 44> 6 -0.441043 3.380333 -1.229347 
    5209 | 45> 1 -0.562226 4.401842 -1.567709 
    5210 | 46> 6 2.079725 3.548932 -0.968696 
    5211 | 47> 6 2.827026 3.432959 0.359443 
    5212 | 48> 1 2.197012 3.772739 1.194130 
    5213 | 49> 1 3.152358 2.404767 0.570836 
    5214 | 50> 1 3.735079 4.052266 0.328044 
    5215 | 51> 6 2.880767 2.941894 -2.120510 
    5216 | 52> 1 3.044676 1.865128 -1.958307 
    5217 | 53> 1 2.341144 3.071607 -3.070602 
    5218 | 54> 1 3.859354 3.437545 -2.204129 
    5219 | 55> 6 1.833137 5.030376 -1.246780 
    5220 | 56> 1 1.341794 5.192600 -2.216798 
    5221 | 57> 1 1.229808 5.500099 -0.455645 
    5222 | 58> 1 2.803162 5.545180 -1.281858 
    5223 | 59> 6 -1.425573 -0.000240 1.564746 
    5224 | 60> 6 -1.454734 -1.191981 2.300664 
    5225 | 61> 1 -1.438611 -2.150559 1.772074 
    5226 | 62> 6 -1.498438 -1.196708 3.693008 
    5227 | 63> 1 -1.517218 -2.149726 4.231254 
    5228 | 64> 6 -1.516109 -0.000716 4.418659 
    5229 | 65> 6 -1.498565 1.195518 3.693405 
    5230 | 66> 1 -1.517446 2.148364 4.231954 
    5231 | 67> 6 -1.454858 1.191261 2.301058 
    5232 | 68> 1 -1.438835 2.150023 1.772805 
    5233 | 69> 6 -1.521565 -0.000961 5.920459 
    5234 | 70> 1 -0.493824 -0.000693 6.322221 
    5235 | 71> 1 -2.027515 0.889255 6.323092 
    5236 | 72> 1 -2.026951 -0.891632 6.322796 
    5237 | 73> 6 -2.978046 0.000118 -0.646992 
    5238 | 74> 6 -3.210226 0.000387 -2.035249 
    5239 | 75> 1 -2.355365 0.000545 -2.720246 
    5240 | 76> 6 -4.494468 0.000420 -2.568700 
    5241 | 77> 1 -4.631459 0.000599 -3.654844 
    5242 | 78> 6 -5.620878 0.000200 -1.732934 
    5243 | 79> 6 -5.402668 -0.000076 -0.353731 
    5244 | 80> 1 -6.262348 -0.000294 0.323388 
    5245 | 81> 6 -4.109548 -0.000107 0.174887 
    5246 | 82> 1 -3.976434 -0.000333 1.260187 
    5247 | 83> 6 -7.006606 0.000463 -2.311382 
    5248 | 84> 1 -7.177030 0.886959 -2.943501 
    5249 | 85> 1 -7.175919 -0.883630 -2.947122 
    5250 | 86> 1 -7.772077 -0.001572 -1.522490 
    5251 | 87> 5 -1.469006 0.000019 -0.051702 
    5252 | 88> * 
    5253 | 89> 
    5254  
    5255 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5256 the following data has been read: error, multiplicity, charge, n_basis, 
    5257 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    5258 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    5259 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    5260 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5261 an error occured while reading the ORCA output file 
    5262 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5263 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    5264 -3140.22 ) ( -0.00 , -0.05 ) 
    5265  
    5266 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5267 the following data has been read: error, multiplicity, charge, n_basis, 
    5268 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    5269 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    5270 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    5271 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5272 INPUT FILE 
    5273  
    5274 ================================================================================ 
    5275 NAME = Bi_SOC.inp 
    5276 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    5277 | 2> 
    5278 | 3> %TDDFT NROOTS 25 
    5279 | 4> DOSOC TRUE 
    5280 | 5> TDA FALSE 
    5281 | 6> END 
    5282 | 7> 
    5283 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    5284 | 9> END 
    5285 | 10> 
    5286 | 11> %maxcore 2000 
    5287 | 12> 
    5288 | 13> %pal 
    5289 | 14> nprocs 12 
    5290 | 15> end 
    5291 | 16> 
    5292 | 17> * xyz 0 1 
    5293 | 18> 83 2.087667 -0.000006 0.240438 
    5294 | 19> 7 -0.722927 -1.283564 -0.590160 
    5295 | 20> 7 0.780328 -2.841111 -0.865204 
    5296 | 21> 7 -0.722946 1.283803 -0.589769 
    5297 | 22> 7 0.780342 2.841352 -0.864592 
    5298 | 23> 6 0.591892 -1.549430 -0.473449 
    5299 | 24> 6 -1.368830 -2.404456 -1.056748 
    5300 | 25> 1 -2.442504 -2.422303 -1.213077 
    5301 | 26> 6 -0.441020 -3.379910 -1.230352 
    5302 | 27> 1 -0.562202 -4.401319 -1.569019 
    5303 | 28> 6 2.079684 -3.548714 -0.969445 
    5304 | 29> 6 2.827188 -3.432702 0.358577 
    5305 | 30> 1 3.152953 -2.404579 0.569640 
    5306 | 31> 1 2.197191 -3.772086 1.193434 
    5307 | 32> 1 3.735026 -4.052325 0.327173 
    5308 | 33> 6 2.880588 -2.941690 -2.121368 
    5309 | 34> 1 2.340868 -3.071433 -3.071403 
    5310 | 35> 1 3.044465 -1.864918 -1.959166 
    5311 | 36> 1 3.859185 -3.437304 -2.205090 
    5312 | 37> 6 1.833016 -5.030163 -1.247417 
    5313 | 38> 1 1.229672 -5.499777 -0.456228 
    5314 | 39> 1 1.341645 -5.192451 -2.217409 
    5315 | 40> 1 2.803010 -5.545025 -1.282487 
    5316 | 41> 6 0.591897 1.549559 -0.473190 
    5317 | 42> 6 -1.368876 2.404872 -1.055882 
    5318 | 43> 1 -2.442571 2.422814 -1.212066 
    5319 | 44> 6 -0.441043 3.380333 -1.229347 
    5320 | 45> 1 -0.562226 4.401842 -1.567709 
    5321 | 46> 6 2.079725 3.548932 -0.968696 
    5322 | 47> 6 2.827026 3.432959 0.359443 
    5323 | 48> 1 2.197012 3.772739 1.194130 
    5324 | 49> 1 3.152358 2.404767 0.570836 
    5325 | 50> 1 3.735079 4.052266 0.328044 
    5326 | 51> 6 2.880767 2.941894 -2.120510 
    5327 | 52> 1 3.044676 1.865128 -1.958307 
    5328 | 53> 1 2.341144 3.071607 -3.070602 
    5329 | 54> 1 3.859354 3.437545 -2.204129 
    5330 | 55> 6 1.833137 5.030376 -1.246780 
    5331 | 56> 1 1.341794 5.192600 -2.216798 
    5332 | 57> 1 1.229808 5.500099 -0.455645 
    5333 | 58> 1 2.803162 5.545180 -1.281858 
    5334 | 59> 6 -1.425573 -0.000240 1.564746 
    5335 | 60> 6 -1.454734 -1.191981 2.300664 
    5336 | 61> 1 -1.438611 -2.150559 1.772074 
    5337 | 62> 6 -1.498438 -1.196708 3.693008 
    5338 | 63> 1 -1.517218 -2.149726 4.231254 
    5339 | 64> 6 -1.516109 -0.000716 4.418659 
    5340 | 65> 6 -1.498565 1.195518 3.693405 
    5341 | 66> 1 -1.517446 2.148364 4.231954 
    5342 | 67> 6 -1.454858 1.191261 2.301058 
    5343 | 68> 1 -1.438835 2.150023 1.772805 
    5344 | 69> 6 -1.521565 -0.000961 5.920459 
    5345 | 70> 1 -0.493824 -0.000693 6.322221 
    5346 | 71> 1 -2.027515 0.889255 6.323092 
    5347 | 72> 1 -2.026951 -0.891632 6.322796 
    5348 | 73> 6 -2.978046 0.000118 -0.646992 
    5349 | 74> 6 -3.210226 0.000387 -2.035249 
    5350 | 75> 1 -2.355365 0.000545 -2.720246 
    5351 | 76> 6 -4.494468 0.000420 -2.568700 
    5352 | 77> 1 -4.631459 0.000599 -3.654844 
    5353 | 78> 6 -5.620878 0.000200 -1.732934 
    5354 | 79> 6 -5.402668 -0.000076 -0.353731 
    5355 | 80> 1 -6.262348 -0.000294 0.323388 
    5356 | 81> 6 -4.109548 -0.000107 0.174887 
    5357 | 82> 1 -3.976434 -0.000333 1.260187 
    5358 | 83> 6 -7.006606 0.000463 -2.311382 
    5359 | 84> 1 -7.177030 0.886959 -2.943501 
    5360 | 85> 1 -7.175919 -0.883630 -2.947122 
    5361 | 86> 1 -7.772077 -0.001572 -1.522490 
    5362 | 87> 5 -1.469006 0.000019 -0.051702 
    5363 | 88> * 
    5364 | 89> 
    5365  
    5366 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5367 the following data has been read: error, multiplicity, charge, n_basis, 
    5368 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    5369 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    5370 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    5371 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5372 an error occured while reading the ORCA output file 
    5373 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5374 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    5375 -3140.22 ) ( -0.00 , -0.05 ) 
    5376  
    5377 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5378 the following data has been read: error, multiplicity, charge, n_basis, 
    5379 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    5380 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    5381 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    5382 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5383 INPUT FILE 
    5384  
    5385 ================================================================================ 
    5386 NAME = Bi_SOC.inp 
    5387 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    5388 | 2> 
    5389 | 3> %TDDFT NROOTS 25 
    5390 | 4> DOSOC TRUE 
    5391 | 5> TDA FALSE 
    5392 | 6> END 
    5393 | 7> 
    5394 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    5395 | 9> END 
    5396 | 10> 
    5397 | 11> %maxcore 2000 
    5398 | 12> 
    5399 | 13> %pal 
    5400 | 14> nprocs 12 
    5401 | 15> end 
    5402 | 16> 
    5403 | 17> * xyz 0 1 
    5404 | 18> 83 2.087667 -0.000006 0.240438 
    5405 | 19> 7 -0.722927 -1.283564 -0.590160 
    5406 | 20> 7 0.780328 -2.841111 -0.865204 
    5407 | 21> 7 -0.722946 1.283803 -0.589769 
    5408 | 22> 7 0.780342 2.841352 -0.864592 
    5409 | 23> 6 0.591892 -1.549430 -0.473449 
    5410 | 24> 6 -1.368830 -2.404456 -1.056748 
    5411 | 25> 1 -2.442504 -2.422303 -1.213077 
    5412 | 26> 6 -0.441020 -3.379910 -1.230352 
    5413 | 27> 1 -0.562202 -4.401319 -1.569019 
    5414 | 28> 6 2.079684 -3.548714 -0.969445 
    5415 | 29> 6 2.827188 -3.432702 0.358577 
    5416 | 30> 1 3.152953 -2.404579 0.569640 
    5417 | 31> 1 2.197191 -3.772086 1.193434 
    5418 | 32> 1 3.735026 -4.052325 0.327173 
    5419 | 33> 6 2.880588 -2.941690 -2.121368 
    5420 | 34> 1 2.340868 -3.071433 -3.071403 
    5421 | 35> 1 3.044465 -1.864918 -1.959166 
    5422 | 36> 1 3.859185 -3.437304 -2.205090 
    5423 | 37> 6 1.833016 -5.030163 -1.247417 
    5424 | 38> 1 1.229672 -5.499777 -0.456228 
    5425 | 39> 1 1.341645 -5.192451 -2.217409 
    5426 | 40> 1 2.803010 -5.545025 -1.282487 
    5427 | 41> 6 0.591897 1.549559 -0.473190 
    5428 | 42> 6 -1.368876 2.404872 -1.055882 
    5429 | 43> 1 -2.442571 2.422814 -1.212066 
    5430 | 44> 6 -0.441043 3.380333 -1.229347 
    5431 | 45> 1 -0.562226 4.401842 -1.567709 
    5432 | 46> 6 2.079725 3.548932 -0.968696 
    5433 | 47> 6 2.827026 3.432959 0.359443 
    5434 | 48> 1 2.197012 3.772739 1.194130 
    5435 | 49> 1 3.152358 2.404767 0.570836 
    5436 | 50> 1 3.735079 4.052266 0.328044 
    5437 | 51> 6 2.880767 2.941894 -2.120510 
    5438 | 52> 1 3.044676 1.865128 -1.958307 
    5439 | 53> 1 2.341144 3.071607 -3.070602 
    5440 | 54> 1 3.859354 3.437545 -2.204129 
    5441 | 55> 6 1.833137 5.030376 -1.246780 
    5442 | 56> 1 1.341794 5.192600 -2.216798 
    5443 | 57> 1 1.229808 5.500099 -0.455645 
    5444 | 58> 1 2.803162 5.545180 -1.281858 
    5445 | 59> 6 -1.425573 -0.000240 1.564746 
    5446 | 60> 6 -1.454734 -1.191981 2.300664 
    5447 | 61> 1 -1.438611 -2.150559 1.772074 
    5448 | 62> 6 -1.498438 -1.196708 3.693008 
    5449 | 63> 1 -1.517218 -2.149726 4.231254 
    5450 | 64> 6 -1.516109 -0.000716 4.418659 
    5451 | 65> 6 -1.498565 1.195518 3.693405 
    5452 | 66> 1 -1.517446 2.148364 4.231954 
    5453 | 67> 6 -1.454858 1.191261 2.301058 
    5454 | 68> 1 -1.438835 2.150023 1.772805 
    5455 | 69> 6 -1.521565 -0.000961 5.920459 
    5456 | 70> 1 -0.493824 -0.000693 6.322221 
    5457 | 71> 1 -2.027515 0.889255 6.323092 
    5458 | 72> 1 -2.026951 -0.891632 6.322796 
    5459 | 73> 6 -2.978046 0.000118 -0.646992 
    5460 | 74> 6 -3.210226 0.000387 -2.035249 
    5461 | 75> 1 -2.355365 0.000545 -2.720246 
    5462 | 76> 6 -4.494468 0.000420 -2.568700 
    5463 | 77> 1 -4.631459 0.000599 -3.654844 
    5464 | 78> 6 -5.620878 0.000200 -1.732934 
    5465 | 79> 6 -5.402668 -0.000076 -0.353731 
    5466 | 80> 1 -6.262348 -0.000294 0.323388 
    5467 | 81> 6 -4.109548 -0.000107 0.174887 
    5468 | 82> 1 -3.976434 -0.000333 1.260187 
    5469 | 83> 6 -7.006606 0.000463 -2.311382 
    5470 | 84> 1 -7.177030 0.886959 -2.943501 
    5471 | 85> 1 -7.175919 -0.883630 -2.947122 
    5472 | 86> 1 -7.772077 -0.001572 -1.522490 
    5473 | 87> 5 -1.469006 0.000019 -0.051702 
    5474 | 88> * 
    5475 | 89> 
    5476  
    5477 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5478 the following data has been read: error, multiplicity, charge, n_basis, 
    5479 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    5480 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    5481 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    5482 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5483 an error occured while reading the ORCA output file 
    5484 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5485 last line read: 1 0 ( 0.00 , -1547.07 ) ( 0.00 , 
    5486 -3165.91 ) ( -0.00 , -0.08 ) 
    5487  
    5488 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5489 the following data has been read: error, multiplicity, charge, n_basis, 
    5490 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    5491 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    5492 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    5493 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5494 INPUT FILE 
    5495  
    5496 ================================================================================ 
    5497 NAME = Bi_SOC_C6H6.inp 
    5498 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(benzene) RI-SOMF(1X) 
    5499 | 2> 
    5500 | 3> %TDDFT NROOTS 25 
    5501 | 4> DOSOC TRUE 
    5502 | 5> TDA FALSE 
    5503 | 6> END 
    5504 | 7> 
    5505 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    5506 | 9> END 
    5507 | 10> 
    5508 | 11> %maxcore 2000 
    5509 | 12> 
    5510 | 13> %pal 
    5511 | 14> nprocs 12 
    5512 | 15> end 
    5513 | 16> 
    5514 | 17> * xyz 0 1 
    5515 | 18> 83 2.087667 -0.000006 0.240438 
    5516 | 19> 7 -0.722927 -1.283564 -0.590160 
    5517 | 20> 7 0.780328 -2.841111 -0.865204 
    5518 | 21> 7 -0.722946 1.283803 -0.589769 
    5519 | 22> 7 0.780342 2.841352 -0.864592 
    5520 | 23> 6 0.591892 -1.549430 -0.473449 
    5521 | 24> 6 -1.368830 -2.404456 -1.056748 
    5522 | 25> 1 -2.442504 -2.422303 -1.213077 
    5523 | 26> 6 -0.441020 -3.379910 -1.230352 
    5524 | 27> 1 -0.562202 -4.401319 -1.569019 
    5525 | 28> 6 2.079684 -3.548714 -0.969445 
    5526 | 29> 6 2.827188 -3.432702 0.358577 
    5527 | 30> 1 3.152953 -2.404579 0.569640 
    5528 | 31> 1 2.197191 -3.772086 1.193434 
    5529 | 32> 1 3.735026 -4.052325 0.327173 
    5530 | 33> 6 2.880588 -2.941690 -2.121368 
    5531 | 34> 1 2.340868 -3.071433 -3.071403 
    5532 | 35> 1 3.044465 -1.864918 -1.959166 
    5533 | 36> 1 3.859185 -3.437304 -2.205090 
    5534 | 37> 6 1.833016 -5.030163 -1.247417 
    5535 | 38> 1 1.229672 -5.499777 -0.456228 
    5536 | 39> 1 1.341645 -5.192451 -2.217409 
    5537 | 40> 1 2.803010 -5.545025 -1.282487 
    5538 | 41> 6 0.591897 1.549559 -0.473190 
    5539 | 42> 6 -1.368876 2.404872 -1.055882 
    5540 | 43> 1 -2.442571 2.422814 -1.212066 
    5541 | 44> 6 -0.441043 3.380333 -1.229347 
    5542 | 45> 1 -0.562226 4.401842 -1.567709 
    5543 | 46> 6 2.079725 3.548932 -0.968696 
    5544 | 47> 6 2.827026 3.432959 0.359443 
    5545 | 48> 1 2.197012 3.772739 1.194130 
    5546 | 49> 1 3.152358 2.404767 0.570836 
    5547 | 50> 1 3.735079 4.052266 0.328044 
    5548 | 51> 6 2.880767 2.941894 -2.120510 
    5549 | 52> 1 3.044676 1.865128 -1.958307 
    5550 | 53> 1 2.341144 3.071607 -3.070602 
    5551 | 54> 1 3.859354 3.437545 -2.204129 
    5552 | 55> 6 1.833137 5.030376 -1.246780 
    5553 | 56> 1 1.341794 5.192600 -2.216798 
    5554 | 57> 1 1.229808 5.500099 -0.455645 
    5555 | 58> 1 2.803162 5.545180 -1.281858 
    5556 | 59> 6 -1.425573 -0.000240 1.564746 
    5557 | 60> 6 -1.454734 -1.191981 2.300664 
    5558 | 61> 1 -1.438611 -2.150559 1.772074 
    5559 | 62> 6 -1.498438 -1.196708 3.693008 
    5560 | 63> 1 -1.517218 -2.149726 4.231254 
    5561 | 64> 6 -1.516109 -0.000716 4.418659 
    5562 | 65> 6 -1.498565 1.195518 3.693405 
    5563 | 66> 1 -1.517446 2.148364 4.231954 
    5564 | 67> 6 -1.454858 1.191261 2.301058 
    5565 | 68> 1 -1.438835 2.150023 1.772805 
    5566 | 69> 6 -1.521565 -0.000961 5.920459 
    5567 | 70> 1 -0.493824 -0.000693 6.322221 
    5568 | 71> 1 -2.027515 0.889255 6.323092 
    5569 | 72> 1 -2.026951 -0.891632 6.322796 
    5570 | 73> 6 -2.978046 0.000118 -0.646992 
    5571 | 74> 6 -3.210226 0.000387 -2.035249 
    5572 | 75> 1 -2.355365 0.000545 -2.720246 
    5573 | 76> 6 -4.494468 0.000420 -2.568700 
    5574 | 77> 1 -4.631459 0.000599 -3.654844 
    5575 | 78> 6 -5.620878 0.000200 -1.732934 
    5576 | 79> 6 -5.402668 -0.000076 -0.353731 
    5577 | 80> 1 -6.262348 -0.000294 0.323388 
    5578 | 81> 6 -4.109548 -0.000107 0.174887 
    5579 | 82> 1 -3.976434 -0.000333 1.260187 
    5580 | 83> 6 -7.006606 0.000463 -2.311382 
    5581 | 84> 1 -7.177030 0.886959 -2.943501 
    5582 | 85> 1 -7.175919 -0.883630 -2.947122 
    5583 | 86> 1 -7.772077 -0.001572 -1.522490 
    5584 | 87> 5 -1.469006 0.000019 -0.051702 
    5585 | 88> * 
    5586 | 89> 
    5587  
    5588 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5589 the following data has been read: error, multiplicity, charge, n_basis, 
    5590 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    5591 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    5592 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    5593 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5594 an error occured while reading the ORCA output file 
    5595 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5596 last line read: 1 0 ( 0.00 , -1547.07 ) ( 0.00 , 
    5597 -3165.91 ) ( -0.00 , -0.08 ) 
    5598  
    5599  
    5600 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5601 an error occured while reading the ORCA output file 
    5602 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5603 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    5604 -3140.22 ) ( -0.00 , -0.05 ) 
    5605  
    5606 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5607 the following data has been read: error, multiplicity, charge, n_basis, 
    5608 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    5609 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    5610 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    5611 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5612 INPUT FILE 
    5613  
    5614 ================================================================================ 
    5615 NAME = Bi_SOC.inp 
    5616 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    5617 | 2> 
    5618 | 3> %TDDFT NROOTS 25 
    5619 | 4> DOSOC TRUE 
    5620 | 5> TDA FALSE 
    5621 | 6> END 
    5622 | 7> 
    5623 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    5624 | 9> END 
    5625 | 10> 
    5626 | 11> %maxcore 2000 
    5627 | 12> 
    5628 | 13> %pal 
    5629 | 14> nprocs 12 
    5630 | 15> end 
    5631 | 16> 
    5632 | 17> * xyz 0 1 
    5633 | 18> 83 2.087667 -0.000006 0.240438 
    5634 | 19> 7 -0.722927 -1.283564 -0.590160 
    5635 | 20> 7 0.780328 -2.841111 -0.865204 
    5636 | 21> 7 -0.722946 1.283803 -0.589769 
    5637 | 22> 7 0.780342 2.841352 -0.864592 
    5638 | 23> 6 0.591892 -1.549430 -0.473449 
    5639 | 24> 6 -1.368830 -2.404456 -1.056748 
    5640 | 25> 1 -2.442504 -2.422303 -1.213077 
    5641 | 26> 6 -0.441020 -3.379910 -1.230352 
    5642 | 27> 1 -0.562202 -4.401319 -1.569019 
    5643 | 28> 6 2.079684 -3.548714 -0.969445 
    5644 | 29> 6 2.827188 -3.432702 0.358577 
    5645 | 30> 1 3.152953 -2.404579 0.569640 
    5646 | 31> 1 2.197191 -3.772086 1.193434 
    5647 | 32> 1 3.735026 -4.052325 0.327173 
    5648 | 33> 6 2.880588 -2.941690 -2.121368 
    5649 | 34> 1 2.340868 -3.071433 -3.071403 
    5650 | 35> 1 3.044465 -1.864918 -1.959166 
    5651 | 36> 1 3.859185 -3.437304 -2.205090 
    5652 | 37> 6 1.833016 -5.030163 -1.247417 
    5653 | 38> 1 1.229672 -5.499777 -0.456228 
    5654 | 39> 1 1.341645 -5.192451 -2.217409 
    5655 | 40> 1 2.803010 -5.545025 -1.282487 
    5656 | 41> 6 0.591897 1.549559 -0.473190 
    5657 | 42> 6 -1.368876 2.404872 -1.055882 
    5658 | 43> 1 -2.442571 2.422814 -1.212066 
    5659 | 44> 6 -0.441043 3.380333 -1.229347 
    5660 | 45> 1 -0.562226 4.401842 -1.567709 
    5661 | 46> 6 2.079725 3.548932 -0.968696 
    5662 | 47> 6 2.827026 3.432959 0.359443 
    5663 | 48> 1 2.197012 3.772739 1.194130 
    5664 | 49> 1 3.152358 2.404767 0.570836 
    5665 | 50> 1 3.735079 4.052266 0.328044 
    5666 | 51> 6 2.880767 2.941894 -2.120510 
    5667 | 52> 1 3.044676 1.865128 -1.958307 
    5668 | 53> 1 2.341144 3.071607 -3.070602 
    5669 | 54> 1 3.859354 3.437545 -2.204129 
    5670 | 55> 6 1.833137 5.030376 -1.246780 
    5671 | 56> 1 1.341794 5.192600 -2.216798 
    5672 | 57> 1 1.229808 5.500099 -0.455645 
    5673 | 58> 1 2.803162 5.545180 -1.281858 
    5674 | 59> 6 -1.425573 -0.000240 1.564746 
    5675 | 60> 6 -1.454734 -1.191981 2.300664 
    5676 | 61> 1 -1.438611 -2.150559 1.772074 
    5677 | 62> 6 -1.498438 -1.196708 3.693008 
    5678 | 63> 1 -1.517218 -2.149726 4.231254 
    5679 | 64> 6 -1.516109 -0.000716 4.418659 
    5680 | 65> 6 -1.498565 1.195518 3.693405 
    5681 | 66> 1 -1.517446 2.148364 4.231954 
    5682 | 67> 6 -1.454858 1.191261 2.301058 
    5683 | 68> 1 -1.438835 2.150023 1.772805 
    5684 | 69> 6 -1.521565 -0.000961 5.920459 
    5685 | 70> 1 -0.493824 -0.000693 6.322221 
    5686 | 71> 1 -2.027515 0.889255 6.323092 
    5687 | 72> 1 -2.026951 -0.891632 6.322796 
    5688 | 73> 6 -2.978046 0.000118 -0.646992 
    5689 | 74> 6 -3.210226 0.000387 -2.035249 
    5690 | 75> 1 -2.355365 0.000545 -2.720246 
    5691 | 76> 6 -4.494468 0.000420 -2.568700 
    5692 | 77> 1 -4.631459 0.000599 -3.654844 
    5693 | 78> 6 -5.620878 0.000200 -1.732934 
    5694 | 79> 6 -5.402668 -0.000076 -0.353731 
    5695 | 80> 1 -6.262348 -0.000294 0.323388 
    5696 | 81> 6 -4.109548 -0.000107 0.174887 
    5697 | 82> 1 -3.976434 -0.000333 1.260187 
    5698 | 83> 6 -7.006606 0.000463 -2.311382 
    5699 | 84> 1 -7.177030 0.886959 -2.943501 
    5700 | 85> 1 -7.175919 -0.883630 -2.947122 
    5701 | 86> 1 -7.772077 -0.001572 -1.522490 
    5702 | 87> 5 -1.469006 0.000019 -0.051702 
    5703 | 88> * 
    5704 | 89> 
    5705  
    5706 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5707 the following data has been read: error, multiplicity, charge, n_basis, 
    5708 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    5709 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    5710 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    5711 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5712 an error occured while reading the ORCA output file 
    5713 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5714 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    5715 -3140.22 ) ( -0.00 , -0.05 ) 
    5716  
    5717 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5718 the following data has been read: error, multiplicity, charge, n_basis, 
    5719 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    5720 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    5721 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    5722 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5723 INPUT FILE 
    5724  
    5725 ================================================================================ 
    5726 NAME = Bi_SOC.inp 
    5727 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    5728 | 2> 
    5729 | 3> %TDDFT NROOTS 25 
    5730 | 4> DOSOC TRUE 
    5731 | 5> TDA FALSE 
    5732 | 6> END 
    5733 | 7> 
    5734 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    5735 | 9> END 
    5736 | 10> 
    5737 | 11> %maxcore 2000 
    5738 | 12> 
    5739 | 13> %pal 
    5740 | 14> nprocs 12 
    5741 | 15> end 
    5742 | 16> 
    5743 | 17> * xyz 0 1 
    5744 | 18> 83 2.087667 -0.000006 0.240438 
    5745 | 19> 7 -0.722927 -1.283564 -0.590160 
    5746 | 20> 7 0.780328 -2.841111 -0.865204 
    5747 | 21> 7 -0.722946 1.283803 -0.589769 
    5748 | 22> 7 0.780342 2.841352 -0.864592 
    5749 | 23> 6 0.591892 -1.549430 -0.473449 
    5750 | 24> 6 -1.368830 -2.404456 -1.056748 
    5751 | 25> 1 -2.442504 -2.422303 -1.213077 
    5752 | 26> 6 -0.441020 -3.379910 -1.230352 
    5753 | 27> 1 -0.562202 -4.401319 -1.569019 
    5754 | 28> 6 2.079684 -3.548714 -0.969445 
    5755 | 29> 6 2.827188 -3.432702 0.358577 
    5756 | 30> 1 3.152953 -2.404579 0.569640 
    5757 | 31> 1 2.197191 -3.772086 1.193434 
    5758 | 32> 1 3.735026 -4.052325 0.327173 
    5759 | 33> 6 2.880588 -2.941690 -2.121368 
    5760 | 34> 1 2.340868 -3.071433 -3.071403 
    5761 | 35> 1 3.044465 -1.864918 -1.959166 
    5762 | 36> 1 3.859185 -3.437304 -2.205090 
    5763 | 37> 6 1.833016 -5.030163 -1.247417 
    5764 | 38> 1 1.229672 -5.499777 -0.456228 
    5765 | 39> 1 1.341645 -5.192451 -2.217409 
    5766 | 40> 1 2.803010 -5.545025 -1.282487 
    5767 | 41> 6 0.591897 1.549559 -0.473190 
    5768 | 42> 6 -1.368876 2.404872 -1.055882 
    5769 | 43> 1 -2.442571 2.422814 -1.212066 
    5770 | 44> 6 -0.441043 3.380333 -1.229347 
    5771 | 45> 1 -0.562226 4.401842 -1.567709 
    5772 | 46> 6 2.079725 3.548932 -0.968696 
    5773 | 47> 6 2.827026 3.432959 0.359443 
    5774 | 48> 1 2.197012 3.772739 1.194130 
    5775 | 49> 1 3.152358 2.404767 0.570836 
    5776 | 50> 1 3.735079 4.052266 0.328044 
    5777 | 51> 6 2.880767 2.941894 -2.120510 
    5778 | 52> 1 3.044676 1.865128 -1.958307 
    5779 | 53> 1 2.341144 3.071607 -3.070602 
    5780 | 54> 1 3.859354 3.437545 -2.204129 
    5781 | 55> 6 1.833137 5.030376 -1.246780 
    5782 | 56> 1 1.341794 5.192600 -2.216798 
    5783 | 57> 1 1.229808 5.500099 -0.455645 
    5784 | 58> 1 2.803162 5.545180 -1.281858 
    5785 | 59> 6 -1.425573 -0.000240 1.564746 
    5786 | 60> 6 -1.454734 -1.191981 2.300664 
    5787 | 61> 1 -1.438611 -2.150559 1.772074 
    5788 | 62> 6 -1.498438 -1.196708 3.693008 
    5789 | 63> 1 -1.517218 -2.149726 4.231254 
    5790 | 64> 6 -1.516109 -0.000716 4.418659 
    5791 | 65> 6 -1.498565 1.195518 3.693405 
    5792 | 66> 1 -1.517446 2.148364 4.231954 
    5793 | 67> 6 -1.454858 1.191261 2.301058 
    5794 | 68> 1 -1.438835 2.150023 1.772805 
    5795 | 69> 6 -1.521565 -0.000961 5.920459 
    5796 | 70> 1 -0.493824 -0.000693 6.322221 
    5797 | 71> 1 -2.027515 0.889255 6.323092 
    5798 | 72> 1 -2.026951 -0.891632 6.322796 
    5799 | 73> 6 -2.978046 0.000118 -0.646992 
    5800 | 74> 6 -3.210226 0.000387 -2.035249 
    5801 | 75> 1 -2.355365 0.000545 -2.720246 
    5802 | 76> 6 -4.494468 0.000420 -2.568700 
    5803 | 77> 1 -4.631459 0.000599 -3.654844 
    5804 | 78> 6 -5.620878 0.000200 -1.732934 
    5805 | 79> 6 -5.402668 -0.000076 -0.353731 
    5806 | 80> 1 -6.262348 -0.000294 0.323388 
    5807 | 81> 6 -4.109548 -0.000107 0.174887 
    5808 | 82> 1 -3.976434 -0.000333 1.260187 
    5809 | 83> 6 -7.006606 0.000463 -2.311382 
    5810 | 84> 1 -7.177030 0.886959 -2.943501 
    5811 | 85> 1 -7.175919 -0.883630 -2.947122 
    5812 | 86> 1 -7.772077 -0.001572 -1.522490 
    5813 | 87> 5 -1.469006 0.000019 -0.051702 
    5814 | 88> * 
    5815 | 89> 
    5816  
    5817 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5818 the following data has been read: error, multiplicity, charge, n_basis, 
    5819 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    5820 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    5821 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    5822 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5823 an error occured while reading the ORCA output file 
    5824 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5825 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    5826 -3140.22 ) ( -0.00 , -0.05 ) 
    5827  
    5828 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5829 the following data has been read: error, multiplicity, charge, n_basis, 
    5830 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    5831 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    5832 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    5833 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5834 INPUT FILE 
    5835  
    5836 ================================================================================ 
    5837 NAME = Bi_SOC.inp 
    5838 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    5839 | 2> 
    5840 | 3> %TDDFT NROOTS 25 
    5841 | 4> DOSOC TRUE 
    5842 | 5> TDA FALSE 
    5843 | 6> END 
    5844 | 7> 
    5845 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    5846 | 9> END 
    5847 | 10> 
    5848 | 11> %maxcore 2000 
    5849 | 12> 
    5850 | 13> %pal 
    5851 | 14> nprocs 12 
    5852 | 15> end 
    5853 | 16> 
    5854 | 17> * xyz 0 1 
    5855 | 18> 83 2.087667 -0.000006 0.240438 
    5856 | 19> 7 -0.722927 -1.283564 -0.590160 
    5857 | 20> 7 0.780328 -2.841111 -0.865204 
    5858 | 21> 7 -0.722946 1.283803 -0.589769 
    5859 | 22> 7 0.780342 2.841352 -0.864592 
    5860 | 23> 6 0.591892 -1.549430 -0.473449 
    5861 | 24> 6 -1.368830 -2.404456 -1.056748 
    5862 | 25> 1 -2.442504 -2.422303 -1.213077 
    5863 | 26> 6 -0.441020 -3.379910 -1.230352 
    5864 | 27> 1 -0.562202 -4.401319 -1.569019 
    5865 | 28> 6 2.079684 -3.548714 -0.969445 
    5866 | 29> 6 2.827188 -3.432702 0.358577 
    5867 | 30> 1 3.152953 -2.404579 0.569640 
    5868 | 31> 1 2.197191 -3.772086 1.193434 
    5869 | 32> 1 3.735026 -4.052325 0.327173 
    5870 | 33> 6 2.880588 -2.941690 -2.121368 
    5871 | 34> 1 2.340868 -3.071433 -3.071403 
    5872 | 35> 1 3.044465 -1.864918 -1.959166 
    5873 | 36> 1 3.859185 -3.437304 -2.205090 
    5874 | 37> 6 1.833016 -5.030163 -1.247417 
    5875 | 38> 1 1.229672 -5.499777 -0.456228 
    5876 | 39> 1 1.341645 -5.192451 -2.217409 
    5877 | 40> 1 2.803010 -5.545025 -1.282487 
    5878 | 41> 6 0.591897 1.549559 -0.473190 
    5879 | 42> 6 -1.368876 2.404872 -1.055882 
    5880 | 43> 1 -2.442571 2.422814 -1.212066 
    5881 | 44> 6 -0.441043 3.380333 -1.229347 
    5882 | 45> 1 -0.562226 4.401842 -1.567709 
    5883 | 46> 6 2.079725 3.548932 -0.968696 
    5884 | 47> 6 2.827026 3.432959 0.359443 
    5885 | 48> 1 2.197012 3.772739 1.194130 
    5886 | 49> 1 3.152358 2.404767 0.570836 
    5887 | 50> 1 3.735079 4.052266 0.328044 
    5888 | 51> 6 2.880767 2.941894 -2.120510 
    5889 | 52> 1 3.044676 1.865128 -1.958307 
    5890 | 53> 1 2.341144 3.071607 -3.070602 
    5891 | 54> 1 3.859354 3.437545 -2.204129 
    5892 | 55> 6 1.833137 5.030376 -1.246780 
    5893 | 56> 1 1.341794 5.192600 -2.216798 
    5894 | 57> 1 1.229808 5.500099 -0.455645 
    5895 | 58> 1 2.803162 5.545180 -1.281858 
    5896 | 59> 6 -1.425573 -0.000240 1.564746 
    5897 | 60> 6 -1.454734 -1.191981 2.300664 
    5898 | 61> 1 -1.438611 -2.150559 1.772074 
    5899 | 62> 6 -1.498438 -1.196708 3.693008 
    5900 | 63> 1 -1.517218 -2.149726 4.231254 
    5901 | 64> 6 -1.516109 -0.000716 4.418659 
    5902 | 65> 6 -1.498565 1.195518 3.693405 
    5903 | 66> 1 -1.517446 2.148364 4.231954 
    5904 | 67> 6 -1.454858 1.191261 2.301058 
    5905 | 68> 1 -1.438835 2.150023 1.772805 
    5906 | 69> 6 -1.521565 -0.000961 5.920459 
    5907 | 70> 1 -0.493824 -0.000693 6.322221 
    5908 | 71> 1 -2.027515 0.889255 6.323092 
    5909 | 72> 1 -2.026951 -0.891632 6.322796 
    5910 | 73> 6 -2.978046 0.000118 -0.646992 
    5911 | 74> 6 -3.210226 0.000387 -2.035249 
    5912 | 75> 1 -2.355365 0.000545 -2.720246 
    5913 | 76> 6 -4.494468 0.000420 -2.568700 
    5914 | 77> 1 -4.631459 0.000599 -3.654844 
    5915 | 78> 6 -5.620878 0.000200 -1.732934 
    5916 | 79> 6 -5.402668 -0.000076 -0.353731 
    5917 | 80> 1 -6.262348 -0.000294 0.323388 
    5918 | 81> 6 -4.109548 -0.000107 0.174887 
    5919 | 82> 1 -3.976434 -0.000333 1.260187 
    5920 | 83> 6 -7.006606 0.000463 -2.311382 
    5921 | 84> 1 -7.177030 0.886959 -2.943501 
    5922 | 85> 1 -7.175919 -0.883630 -2.947122 
    5923 | 86> 1 -7.772077 -0.001572 -1.522490 
    5924 | 87> 5 -1.469006 0.000019 -0.051702 
    5925 | 88> * 
    5926 | 89> 
    5927  
    5928 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5929 the following data has been read: error, multiplicity, charge, n_basis, 
    5930 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    5931 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    5932 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    5933 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5934 an error occured while reading the ORCA output file 
    5935 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5936 last line read: 1 0 ( 0.00 , -1547.07 ) ( 0.00 , 
    5937 -3165.91 ) ( -0.00 , -0.08 ) 
    5938  
    5939 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5940 the following data has been read: error, multiplicity, charge, n_basis, 
    5941 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    5942 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    5943 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    5944 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5945 INPUT FILE 
    5946  
    5947 ================================================================================ 
    5948 NAME = Bi_SOC_C6H6.inp 
    5949 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(benzene) RI-SOMF(1X) 
    5950 | 2> 
    5951 | 3> %TDDFT NROOTS 25 
    5952 | 4> DOSOC TRUE 
    5953 | 5> TDA FALSE 
    5954 | 6> END 
    5955 | 7> 
    5956 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    5957 | 9> END 
    5958 | 10> 
    5959 | 11> %maxcore 2000 
    5960 | 12> 
    5961 | 13> %pal 
    5962 | 14> nprocs 12 
    5963 | 15> end 
    5964 | 16> 
    5965 | 17> * xyz 0 1 
    5966 | 18> 83 2.087667 -0.000006 0.240438 
    5967 | 19> 7 -0.722927 -1.283564 -0.590160 
    5968 | 20> 7 0.780328 -2.841111 -0.865204 
    5969 | 21> 7 -0.722946 1.283803 -0.589769 
    5970 | 22> 7 0.780342 2.841352 -0.864592 
    5971 | 23> 6 0.591892 -1.549430 -0.473449 
    5972 | 24> 6 -1.368830 -2.404456 -1.056748 
    5973 | 25> 1 -2.442504 -2.422303 -1.213077 
    5974 | 26> 6 -0.441020 -3.379910 -1.230352 
    5975 | 27> 1 -0.562202 -4.401319 -1.569019 
    5976 | 28> 6 2.079684 -3.548714 -0.969445 
    5977 | 29> 6 2.827188 -3.432702 0.358577 
    5978 | 30> 1 3.152953 -2.404579 0.569640 
    5979 | 31> 1 2.197191 -3.772086 1.193434 
    5980 | 32> 1 3.735026 -4.052325 0.327173 
    5981 | 33> 6 2.880588 -2.941690 -2.121368 
    5982 | 34> 1 2.340868 -3.071433 -3.071403 
    5983 | 35> 1 3.044465 -1.864918 -1.959166 
    5984 | 36> 1 3.859185 -3.437304 -2.205090 
    5985 | 37> 6 1.833016 -5.030163 -1.247417 
    5986 | 38> 1 1.229672 -5.499777 -0.456228 
    5987 | 39> 1 1.341645 -5.192451 -2.217409 
    5988 | 40> 1 2.803010 -5.545025 -1.282487 
    5989 | 41> 6 0.591897 1.549559 -0.473190 
    5990 | 42> 6 -1.368876 2.404872 -1.055882 
    5991 | 43> 1 -2.442571 2.422814 -1.212066 
    5992 | 44> 6 -0.441043 3.380333 -1.229347 
    5993 | 45> 1 -0.562226 4.401842 -1.567709 
    5994 | 46> 6 2.079725 3.548932 -0.968696 
    5995 | 47> 6 2.827026 3.432959 0.359443 
    5996 | 48> 1 2.197012 3.772739 1.194130 
    5997 | 49> 1 3.152358 2.404767 0.570836 
    5998 | 50> 1 3.735079 4.052266 0.328044 
    5999 | 51> 6 2.880767 2.941894 -2.120510 
    6000 | 52> 1 3.044676 1.865128 -1.958307 
    6001 | 53> 1 2.341144 3.071607 -3.070602 
    6002 | 54> 1 3.859354 3.437545 -2.204129 
    6003 | 55> 6 1.833137 5.030376 -1.246780 
    6004 | 56> 1 1.341794 5.192600 -2.216798 
    6005 | 57> 1 1.229808 5.500099 -0.455645 
    6006 | 58> 1 2.803162 5.545180 -1.281858 
    6007 | 59> 6 -1.425573 -0.000240 1.564746 
    6008 | 60> 6 -1.454734 -1.191981 2.300664 
    6009 | 61> 1 -1.438611 -2.150559 1.772074 
    6010 | 62> 6 -1.498438 -1.196708 3.693008 
    6011 | 63> 1 -1.517218 -2.149726 4.231254 
    6012 | 64> 6 -1.516109 -0.000716 4.418659 
    6013 | 65> 6 -1.498565 1.195518 3.693405 
    6014 | 66> 1 -1.517446 2.148364 4.231954 
    6015 | 67> 6 -1.454858 1.191261 2.301058 
    6016 | 68> 1 -1.438835 2.150023 1.772805 
    6017 | 69> 6 -1.521565 -0.000961 5.920459 
    6018 | 70> 1 -0.493824 -0.000693 6.322221 
    6019 | 71> 1 -2.027515 0.889255 6.323092 
    6020 | 72> 1 -2.026951 -0.891632 6.322796 
    6021 | 73> 6 -2.978046 0.000118 -0.646992 
    6022 | 74> 6 -3.210226 0.000387 -2.035249 
    6023 | 75> 1 -2.355365 0.000545 -2.720246 
    6024 | 76> 6 -4.494468 0.000420 -2.568700 
    6025 | 77> 1 -4.631459 0.000599 -3.654844 
    6026 | 78> 6 -5.620878 0.000200 -1.732934 
    6027 | 79> 6 -5.402668 -0.000076 -0.353731 
    6028 | 80> 1 -6.262348 -0.000294 0.323388 
    6029 | 81> 6 -4.109548 -0.000107 0.174887 
    6030 | 82> 1 -3.976434 -0.000333 1.260187 
    6031 | 83> 6 -7.006606 0.000463 -2.311382 
    6032 | 84> 1 -7.177030 0.886959 -2.943501 
    6033 | 85> 1 -7.175919 -0.883630 -2.947122 
    6034 | 86> 1 -7.772077 -0.001572 -1.522490 
    6035 | 87> 5 -1.469006 0.000019 -0.051702 
    6036 | 88> * 
    6037 | 89> 
    6038  
    6039 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6040 the following data has been read: error, multiplicity, charge, n_basis, 
    6041 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    6042 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    6043 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    6044 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6045 an error occured while reading the ORCA output file 
    6046 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6047 last line read: 1 0 ( 0.00 , -1547.07 ) ( 0.00 , 
    6048 -3165.91 ) ( -0.00 , -0.08 ) 
    6049  
    6050 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6051 the following data has been read: error, multiplicity, charge, n_basis, 
    6052 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    6053 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    6054 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    6055  
    6056 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6057 an error occured while reading the ORCA output file 
    6058 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6059 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    6060 -3140.22 ) ( -0.00 , -0.05 ) 
    6061  
    6062 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6063 the following data has been read: error, multiplicity, charge, n_basis, 
    6064 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    6065 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    6066 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    6067 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6068 INPUT FILE 
    6069  
    6070 ================================================================================ 
    6071 NAME = Bi_SOC.inp 
    6072 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    6073 | 2> 
    6074 | 3> %TDDFT NROOTS 25 
    6075 | 4> DOSOC TRUE 
    6076 | 5> TDA FALSE 
    6077 | 6> END 
    6078 | 7> 
    6079 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    6080 | 9> END 
    6081 | 10> 
    6082 | 11> %maxcore 2000 
    6083 | 12> 
    6084 | 13> %pal 
    6085 | 14> nprocs 12 
    6086 | 15> end 
    6087 | 16> 
    6088 | 17> * xyz 0 1 
    6089 | 18> 83 2.087667 -0.000006 0.240438 
    6090 | 19> 7 -0.722927 -1.283564 -0.590160 
    6091 | 20> 7 0.780328 -2.841111 -0.865204 
    6092 | 21> 7 -0.722946 1.283803 -0.589769 
    6093 | 22> 7 0.780342 2.841352 -0.864592 
    6094 | 23> 6 0.591892 -1.549430 -0.473449 
    6095 | 24> 6 -1.368830 -2.404456 -1.056748 
    6096 | 25> 1 -2.442504 -2.422303 -1.213077 
    6097 | 26> 6 -0.441020 -3.379910 -1.230352 
    6098 | 27> 1 -0.562202 -4.401319 -1.569019 
    6099 | 28> 6 2.079684 -3.548714 -0.969445 
    6100 | 29> 6 2.827188 -3.432702 0.358577 
    6101 | 30> 1 3.152953 -2.404579 0.569640 
    6102 | 31> 1 2.197191 -3.772086 1.193434 
    6103 | 32> 1 3.735026 -4.052325 0.327173 
    6104 | 33> 6 2.880588 -2.941690 -2.121368 
    6105 | 34> 1 2.340868 -3.071433 -3.071403 
    6106 | 35> 1 3.044465 -1.864918 -1.959166 
    6107 | 36> 1 3.859185 -3.437304 -2.205090 
    6108 | 37> 6 1.833016 -5.030163 -1.247417 
    6109 | 38> 1 1.229672 -5.499777 -0.456228 
    6110 | 39> 1 1.341645 -5.192451 -2.217409 
    6111 | 40> 1 2.803010 -5.545025 -1.282487 
    6112 | 41> 6 0.591897 1.549559 -0.473190 
    6113 | 42> 6 -1.368876 2.404872 -1.055882 
    6114 | 43> 1 -2.442571 2.422814 -1.212066 
    6115 | 44> 6 -0.441043 3.380333 -1.229347 
    6116 | 45> 1 -0.562226 4.401842 -1.567709 
    6117 | 46> 6 2.079725 3.548932 -0.968696 
    6118 | 47> 6 2.827026 3.432959 0.359443 
    6119 | 48> 1 2.197012 3.772739 1.194130 
    6120 | 49> 1 3.152358 2.404767 0.570836 
    6121 | 50> 1 3.735079 4.052266 0.328044 
    6122 | 51> 6 2.880767 2.941894 -2.120510 
    6123 | 52> 1 3.044676 1.865128 -1.958307 
    6124 | 53> 1 2.341144 3.071607 -3.070602 
    6125 | 54> 1 3.859354 3.437545 -2.204129 
    6126 | 55> 6 1.833137 5.030376 -1.246780 
    6127 | 56> 1 1.341794 5.192600 -2.216798 
    6128 | 57> 1 1.229808 5.500099 -0.455645 
    6129 | 58> 1 2.803162 5.545180 -1.281858 
    6130 | 59> 6 -1.425573 -0.000240 1.564746 
    6131 | 60> 6 -1.454734 -1.191981 2.300664 
    6132 | 61> 1 -1.438611 -2.150559 1.772074 
    6133 | 62> 6 -1.498438 -1.196708 3.693008 
    6134 | 63> 1 -1.517218 -2.149726 4.231254 
    6135 | 64> 6 -1.516109 -0.000716 4.418659 
    6136 | 65> 6 -1.498565 1.195518 3.693405 
    6137 | 66> 1 -1.517446 2.148364 4.231954 
    6138 | 67> 6 -1.454858 1.191261 2.301058 
    6139 | 68> 1 -1.438835 2.150023 1.772805 
    6140 | 69> 6 -1.521565 -0.000961 5.920459 
    6141 | 70> 1 -0.493824 -0.000693 6.322221 
    6142 | 71> 1 -2.027515 0.889255 6.323092 
    6143 | 72> 1 -2.026951 -0.891632 6.322796 
    6144 | 73> 6 -2.978046 0.000118 -0.646992 
    6145 | 74> 6 -3.210226 0.000387 -2.035249 
    6146 | 75> 1 -2.355365 0.000545 -2.720246 
    6147 | 76> 6 -4.494468 0.000420 -2.568700 
    6148 | 77> 1 -4.631459 0.000599 -3.654844 
    6149 | 78> 6 -5.620878 0.000200 -1.732934 
    6150 | 79> 6 -5.402668 -0.000076 -0.353731 
    6151 | 80> 1 -6.262348 -0.000294 0.323388 
    6152 | 81> 6 -4.109548 -0.000107 0.174887 
    6153 | 82> 1 -3.976434 -0.000333 1.260187 
    6154 | 83> 6 -7.006606 0.000463 -2.311382 
    6155 | 84> 1 -7.177030 0.886959 -2.943501 
    6156 | 85> 1 -7.175919 -0.883630 -2.947122 
    6157 | 86> 1 -7.772077 -0.001572 -1.522490 
    6158 | 87> 5 -1.469006 0.000019 -0.051702 
    6159 | 88> * 
    6160 | 89> 
    6161  
    6162 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6163 the following data has been read: error, multiplicity, charge, n_basis, 
    6164 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    6165 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    6166 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    6167 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6168 an error occured while reading the ORCA output file 
    6169 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6170 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    6171 -3140.22 ) ( -0.00 , -0.05 ) 
    6172  
    6173 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6174 the following data has been read: error, multiplicity, charge, n_basis, 
    6175 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    6176 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    6177 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    6178 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6179 INPUT FILE 
    6180  
    6181 ================================================================================ 
    6182 NAME = Bi_SOC.inp 
    6183 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    6184 | 2> 
    6185 | 3> %TDDFT NROOTS 25 
    6186 | 4> DOSOC TRUE 
    6187 | 5> TDA FALSE 
    6188 | 6> END 
    6189 | 7> 
    6190 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    6191 | 9> END 
    6192 | 10> 
    6193 | 11> %maxcore 2000 
    6194 | 12> 
    6195 | 13> %pal 
    6196 | 14> nprocs 12 
    6197 | 15> end 
    6198 | 16> 
    6199 | 17> * xyz 0 1 
    6200 | 18> 83 2.087667 -0.000006 0.240438 
    6201 | 19> 7 -0.722927 -1.283564 -0.590160 
    6202 | 20> 7 0.780328 -2.841111 -0.865204 
    6203 | 21> 7 -0.722946 1.283803 -0.589769 
    6204 | 22> 7 0.780342 2.841352 -0.864592 
    6205 | 23> 6 0.591892 -1.549430 -0.473449 
    6206 | 24> 6 -1.368830 -2.404456 -1.056748 
    6207 | 25> 1 -2.442504 -2.422303 -1.213077 
    6208 | 26> 6 -0.441020 -3.379910 -1.230352 
    6209 | 27> 1 -0.562202 -4.401319 -1.569019 
    6210 | 28> 6 2.079684 -3.548714 -0.969445 
    6211 | 29> 6 2.827188 -3.432702 0.358577 
    6212 | 30> 1 3.152953 -2.404579 0.569640 
    6213 | 31> 1 2.197191 -3.772086 1.193434 
    6214 | 32> 1 3.735026 -4.052325 0.327173 
    6215 | 33> 6 2.880588 -2.941690 -2.121368 
    6216 | 34> 1 2.340868 -3.071433 -3.071403 
    6217 | 35> 1 3.044465 -1.864918 -1.959166 
    6218 | 36> 1 3.859185 -3.437304 -2.205090 
    6219 | 37> 6 1.833016 -5.030163 -1.247417 
    6220 | 38> 1 1.229672 -5.499777 -0.456228 
    6221 | 39> 1 1.341645 -5.192451 -2.217409 
    6222 | 40> 1 2.803010 -5.545025 -1.282487 
    6223 | 41> 6 0.591897 1.549559 -0.473190 
    6224 | 42> 6 -1.368876 2.404872 -1.055882 
    6225 | 43> 1 -2.442571 2.422814 -1.212066 
    6226 | 44> 6 -0.441043 3.380333 -1.229347 
    6227 | 45> 1 -0.562226 4.401842 -1.567709 
    6228 | 46> 6 2.079725 3.548932 -0.968696 
    6229 | 47> 6 2.827026 3.432959 0.359443 
    6230 | 48> 1 2.197012 3.772739 1.194130 
    6231 | 49> 1 3.152358 2.404767 0.570836 
    6232 | 50> 1 3.735079 4.052266 0.328044 
    6233 | 51> 6 2.880767 2.941894 -2.120510 
    6234 | 52> 1 3.044676 1.865128 -1.958307 
    6235 | 53> 1 2.341144 3.071607 -3.070602 
    6236 | 54> 1 3.859354 3.437545 -2.204129 
    6237 | 55> 6 1.833137 5.030376 -1.246780 
    6238 | 56> 1 1.341794 5.192600 -2.216798 
    6239 | 57> 1 1.229808 5.500099 -0.455645 
    6240 | 58> 1 2.803162 5.545180 -1.281858 
    6241 | 59> 6 -1.425573 -0.000240 1.564746 
    6242 | 60> 6 -1.454734 -1.191981 2.300664 
    6243 | 61> 1 -1.438611 -2.150559 1.772074 
    6244 | 62> 6 -1.498438 -1.196708 3.693008 
    6245 | 63> 1 -1.517218 -2.149726 4.231254 
    6246 | 64> 6 -1.516109 -0.000716 4.418659 
    6247 | 65> 6 -1.498565 1.195518 3.693405 
    6248 | 66> 1 -1.517446 2.148364 4.231954 
    6249 | 67> 6 -1.454858 1.191261 2.301058 
    6250 | 68> 1 -1.438835 2.150023 1.772805 
    6251 | 69> 6 -1.521565 -0.000961 5.920459 
    6252 | 70> 1 -0.493824 -0.000693 6.322221 
    6253 | 71> 1 -2.027515 0.889255 6.323092 
    6254 | 72> 1 -2.026951 -0.891632 6.322796 
    6255 | 73> 6 -2.978046 0.000118 -0.646992 
    6256 | 74> 6 -3.210226 0.000387 -2.035249 
    6257 | 75> 1 -2.355365 0.000545 -2.720246 
    6258 | 76> 6 -4.494468 0.000420 -2.568700 
    6259 | 77> 1 -4.631459 0.000599 -3.654844 
    6260 | 78> 6 -5.620878 0.000200 -1.732934 
    6261 | 79> 6 -5.402668 -0.000076 -0.353731 
    6262 | 80> 1 -6.262348 -0.000294 0.323388 
    6263 | 81> 6 -4.109548 -0.000107 0.174887 
    6264 | 82> 1 -3.976434 -0.000333 1.260187 
    6265 | 83> 6 -7.006606 0.000463 -2.311382 
    6266 | 84> 1 -7.177030 0.886959 -2.943501 
    6267 | 85> 1 -7.175919 -0.883630 -2.947122 
    6268 | 86> 1 -7.772077 -0.001572 -1.522490 
    6269 | 87> 5 -1.469006 0.000019 -0.051702 
    6270 | 88> * 
    6271 | 89> 
    6272  
    6273 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6274 the following data has been read: error, multiplicity, charge, n_basis, 
    6275 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    6276 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    6277 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    6278 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6279 an error occured while reading the ORCA output file 
    6280 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6281 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    6282 -3140.22 ) ( -0.00 , -0.05 ) 
    6283  
    6284 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6285 the following data has been read: error, multiplicity, charge, n_basis, 
    6286 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    6287 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    6288 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    6289 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6290 INPUT FILE 
    6291  
    6292 ================================================================================ 
    6293 NAME = Bi_SOC.inp 
    6294 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    6295 | 2> 
    6296 | 3> %TDDFT NROOTS 25 
    6297 | 4> DOSOC TRUE 
    6298 | 5> TDA FALSE 
    6299 | 6> END 
    6300 | 7> 
    6301 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    6302 | 9> END 
    6303 | 10> 
    6304 | 11> %maxcore 2000 
    6305 | 12> 
    6306 | 13> %pal 
    6307 | 14> nprocs 12 
    6308 | 15> end 
    6309 | 16> 
    6310 | 17> * xyz 0 1 
    6311 | 18> 83 2.087667 -0.000006 0.240438 
    6312 | 19> 7 -0.722927 -1.283564 -0.590160 
    6313 | 20> 7 0.780328 -2.841111 -0.865204 
    6314 | 21> 7 -0.722946 1.283803 -0.589769 
    6315 | 22> 7 0.780342 2.841352 -0.864592 
    6316 | 23> 6 0.591892 -1.549430 -0.473449 
    6317 | 24> 6 -1.368830 -2.404456 -1.056748 
    6318 | 25> 1 -2.442504 -2.422303 -1.213077 
    6319 | 26> 6 -0.441020 -3.379910 -1.230352 
    6320 | 27> 1 -0.562202 -4.401319 -1.569019 
    6321 | 28> 6 2.079684 -3.548714 -0.969445 
    6322 | 29> 6 2.827188 -3.432702 0.358577 
    6323 | 30> 1 3.152953 -2.404579 0.569640 
    6324 | 31> 1 2.197191 -3.772086 1.193434 
    6325 | 32> 1 3.735026 -4.052325 0.327173 
    6326 | 33> 6 2.880588 -2.941690 -2.121368 
    6327 | 34> 1 2.340868 -3.071433 -3.071403 
    6328 | 35> 1 3.044465 -1.864918 -1.959166 
    6329 | 36> 1 3.859185 -3.437304 -2.205090 
    6330 | 37> 6 1.833016 -5.030163 -1.247417 
    6331 | 38> 1 1.229672 -5.499777 -0.456228 
    6332 | 39> 1 1.341645 -5.192451 -2.217409 
    6333 | 40> 1 2.803010 -5.545025 -1.282487 
    6334 | 41> 6 0.591897 1.549559 -0.473190 
    6335 | 42> 6 -1.368876 2.404872 -1.055882 
    6336 | 43> 1 -2.442571 2.422814 -1.212066 
    6337 | 44> 6 -0.441043 3.380333 -1.229347 
    6338 | 45> 1 -0.562226 4.401842 -1.567709 
    6339 | 46> 6 2.079725 3.548932 -0.968696 
    6340 | 47> 6 2.827026 3.432959 0.359443 
    6341 | 48> 1 2.197012 3.772739 1.194130 
    6342 | 49> 1 3.152358 2.404767 0.570836 
    6343 | 50> 1 3.735079 4.052266 0.328044 
    6344 | 51> 6 2.880767 2.941894 -2.120510 
    6345 | 52> 1 3.044676 1.865128 -1.958307 
    6346 | 53> 1 2.341144 3.071607 -3.070602 
    6347 | 54> 1 3.859354 3.437545 -2.204129 
    6348 | 55> 6 1.833137 5.030376 -1.246780 
    6349 | 56> 1 1.341794 5.192600 -2.216798 
    6350 | 57> 1 1.229808 5.500099 -0.455645 
    6351 | 58> 1 2.803162 5.545180 -1.281858 
    6352 | 59> 6 -1.425573 -0.000240 1.564746 
    6353 | 60> 6 -1.454734 -1.191981 2.300664 
    6354 | 61> 1 -1.438611 -2.150559 1.772074 
    6355 | 62> 6 -1.498438 -1.196708 3.693008 
    6356 | 63> 1 -1.517218 -2.149726 4.231254 
    6357 | 64> 6 -1.516109 -0.000716 4.418659 
    6358 | 65> 6 -1.498565 1.195518 3.693405 
    6359 | 66> 1 -1.517446 2.148364 4.231954 
    6360 | 67> 6 -1.454858 1.191261 2.301058 
    6361 | 68> 1 -1.438835 2.150023 1.772805 
    6362 | 69> 6 -1.521565 -0.000961 5.920459 
    6363 | 70> 1 -0.493824 -0.000693 6.322221 
    6364 | 71> 1 -2.027515 0.889255 6.323092 
    6365 | 72> 1 -2.026951 -0.891632 6.322796 
    6366 | 73> 6 -2.978046 0.000118 -0.646992 
    6367 | 74> 6 -3.210226 0.000387 -2.035249 
    6368 | 75> 1 -2.355365 0.000545 -2.720246 
    6369 | 76> 6 -4.494468 0.000420 -2.568700 
    6370 | 77> 1 -4.631459 0.000599 -3.654844 
    6371 | 78> 6 -5.620878 0.000200 -1.732934 
    6372 | 79> 6 -5.402668 -0.000076 -0.353731 
    6373 | 80> 1 -6.262348 -0.000294 0.323388 
    6374 | 81> 6 -4.109548 -0.000107 0.174887 
    6375 | 82> 1 -3.976434 -0.000333 1.260187 
    6376 | 83> 6 -7.006606 0.000463 -2.311382 
    6377 | 84> 1 -7.177030 0.886959 -2.943501 
    6378 | 85> 1 -7.175919 -0.883630 -2.947122 
    6379 | 86> 1 -7.772077 -0.001572 -1.522490 
    6380 | 87> 5 -1.469006 0.000019 -0.051702 
    6381 | 88> * 
    6382 | 89> 
    6383  
    6384 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6385 the following data has been read: error, multiplicity, charge, n_basis, 
    6386 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    6387 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    6388 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    6389 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6390 an error occured while reading the ORCA output file 
    6391 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6392 last line read: 1 0 ( 0.00 , -1547.07 ) ( 0.00 , 
    6393 -3165.91 ) ( -0.00 , -0.08 ) 
    6394  
    6395 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6396 the following data has been read: error, multiplicity, charge, n_basis, 
    6397 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    6398 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    6399 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    6400 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6401 INPUT FILE 
    6402  
    6403 ================================================================================ 
    6404 NAME = Bi_SOC_C6H6.inp 
    6405 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(benzene) RI-SOMF(1X) 
    6406 | 2> 
    6407 | 3> %TDDFT NROOTS 25 
    6408 | 4> DOSOC TRUE 
    6409 | 5> TDA FALSE 
    6410 | 6> END 
    6411 | 7> 
    6412 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    6413 | 9> END 
    6414 | 10> 
    6415 | 11> %maxcore 2000 
    6416 | 12> 
    6417 | 13> %pal 
    6418 | 14> nprocs 12 
    6419 | 15> end 
    6420 | 16> 
    6421 | 17> * xyz 0 1 
    6422 | 18> 83 2.087667 -0.000006 0.240438 
    6423 | 19> 7 -0.722927 -1.283564 -0.590160 
    6424 | 20> 7 0.780328 -2.841111 -0.865204 
    6425 | 21> 7 -0.722946 1.283803 -0.589769 
    6426 | 22> 7 0.780342 2.841352 -0.864592 
    6427 | 23> 6 0.591892 -1.549430 -0.473449 
    6428 | 24> 6 -1.368830 -2.404456 -1.056748 
    6429 | 25> 1 -2.442504 -2.422303 -1.213077 
    6430 | 26> 6 -0.441020 -3.379910 -1.230352 
    6431 | 27> 1 -0.562202 -4.401319 -1.569019 
    6432 | 28> 6 2.079684 -3.548714 -0.969445 
    6433 | 29> 6 2.827188 -3.432702 0.358577 
    6434 | 30> 1 3.152953 -2.404579 0.569640 
    6435 | 31> 1 2.197191 -3.772086 1.193434 
    6436 | 32> 1 3.735026 -4.052325 0.327173 
    6437 | 33> 6 2.880588 -2.941690 -2.121368 
    6438 | 34> 1 2.340868 -3.071433 -3.071403 
    6439 | 35> 1 3.044465 -1.864918 -1.959166 
    6440 | 36> 1 3.859185 -3.437304 -2.205090 
    6441 | 37> 6 1.833016 -5.030163 -1.247417 
    6442 | 38> 1 1.229672 -5.499777 -0.456228 
    6443 | 39> 1 1.341645 -5.192451 -2.217409 
    6444 | 40> 1 2.803010 -5.545025 -1.282487 
    6445 | 41> 6 0.591897 1.549559 -0.473190 
    6446 | 42> 6 -1.368876 2.404872 -1.055882 
    6447 | 43> 1 -2.442571 2.422814 -1.212066 
    6448 | 44> 6 -0.441043 3.380333 -1.229347 
    6449 | 45> 1 -0.562226 4.401842 -1.567709 
    6450 | 46> 6 2.079725 3.548932 -0.968696 
    6451 | 47> 6 2.827026 3.432959 0.359443 
    6452 | 48> 1 2.197012 3.772739 1.194130 
    6453 | 49> 1 3.152358 2.404767 0.570836 
    6454 | 50> 1 3.735079 4.052266 0.328044 
    6455 | 51> 6 2.880767 2.941894 -2.120510 
    6456 | 52> 1 3.044676 1.865128 -1.958307 
    6457 | 53> 1 2.341144 3.071607 -3.070602 
    6458 | 54> 1 3.859354 3.437545 -2.204129 
    6459 | 55> 6 1.833137 5.030376 -1.246780 
    6460 | 56> 1 1.341794 5.192600 -2.216798 
    6461 | 57> 1 1.229808 5.500099 -0.455645 
    6462 | 58> 1 2.803162 5.545180 -1.281858 
    6463 | 59> 6 -1.425573 -0.000240 1.564746 
    6464 | 60> 6 -1.454734 -1.191981 2.300664 
    6465 | 61> 1 -1.438611 -2.150559 1.772074 
    6466 | 62> 6 -1.498438 -1.196708 3.693008 
    6467 | 63> 1 -1.517218 -2.149726 4.231254 
    6468 | 64> 6 -1.516109 -0.000716 4.418659 
    6469 | 65> 6 -1.498565 1.195518 3.693405 
    6470 | 66> 1 -1.517446 2.148364 4.231954 
    6471 | 67> 6 -1.454858 1.191261 2.301058 
    6472 | 68> 1 -1.438835 2.150023 1.772805 
    6473 | 69> 6 -1.521565 -0.000961 5.920459 
    6474 | 70> 1 -0.493824 -0.000693 6.322221 
    6475 | 71> 1 -2.027515 0.889255 6.323092 
    6476 | 72> 1 -2.026951 -0.891632 6.322796 
    6477 | 73> 6 -2.978046 0.000118 -0.646992 
    6478 | 74> 6 -3.210226 0.000387 -2.035249 
    6479 | 75> 1 -2.355365 0.000545 -2.720246 
    6480 | 76> 6 -4.494468 0.000420 -2.568700 
    6481 | 77> 1 -4.631459 0.000599 -3.654844 
    6482 | 78> 6 -5.620878 0.000200 -1.732934 
    6483 | 79> 6 -5.402668 -0.000076 -0.353731 
    6484 | 80> 1 -6.262348 -0.000294 0.323388 
    6485 | 81> 6 -4.109548 -0.000107 0.174887 
    6486 | 82> 1 -3.976434 -0.000333 1.260187 
    6487 | 83> 6 -7.006606 0.000463 -2.311382 
    6488 | 84> 1 -7.177030 0.886959 -2.943501 
    6489 | 85> 1 -7.175919 -0.883630 -2.947122 
    6490 | 86> 1 -7.772077 -0.001572 -1.522490 
    6491 | 87> 5 -1.469006 0.000019 -0.051702 
    6492 | 88> * 
    6493 | 89> 
    6494  
    6495 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6496 the following data has been read: error, multiplicity, charge, n_basis, 
    6497 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    6498 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    6499 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    6500 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6501 an error occured while reading the ORCA output file 
    6502 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6503 last line read: 1 0 ( 0.00 , -1547.07 ) ( 0.00 , 
    6504 -3165.91 ) ( -0.00 , -0.08 ) 
    6505  
    6506 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6507 the following data has been read: error, multiplicity, charge, n_basis, 
    6508 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    6509 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    6510 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    6511 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6512 INPUT FILE 
    6513  
    6514 ================================================================================ 
    6515 NAME = Bi_SOC_C6H6.inp 
    6516 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(benzene) RI-SOMF(1X) 
    6517 | 2> 
    6518 | 3> %TDDFT NROOTS 25 
    6519 | 4> DOSOC TRUE 
    6520 | 5> TDA FALSE 
    6521 | 6> END 
    6522 | 7> 
    6523 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    6524 | 9> END 
    6525 | 10> 
    6526 | 11> %maxcore 2000 
    6527 | 12> 
    6528 | 13> %pal 
    6529 | 14> nprocs 12 
    6530 | 15> end 
    6531 | 16> 
    6532 | 17> * xyz 0 1 
    6533 | 18> 83 2.087667 -0.000006 0.240438 
    6534 | 19> 7 -0.722927 -1.283564 -0.590160 
    6535 | 20> 7 0.780328 -2.841111 -0.865204 
    6536 | 21> 7 -0.722946 1.283803 -0.589769 
    6537 | 22> 7 0.780342 2.841352 -0.864592 
    6538 | 23> 6 0.591892 -1.549430 -0.473449 
    6539 | 24> 6 -1.368830 -2.404456 -1.056748 
    6540 | 25> 1 -2.442504 -2.422303 -1.213077 
    6541 | 26> 6 -0.441020 -3.379910 -1.230352 
    6542 | 27> 1 -0.562202 -4.401319 -1.569019 
    6543 | 28> 6 2.079684 -3.548714 -0.969445 
    6544 | 29> 6 2.827188 -3.432702 0.358577 
    6545 | 30> 1 3.152953 -2.404579 0.569640 
    6546 | 31> 1 2.197191 -3.772086 1.193434 
    6547 | 32> 1 3.735026 -4.052325 0.327173 
    6548 | 33> 6 2.880588 -2.941690 -2.121368 
    6549 | 34> 1 2.340868 -3.071433 -3.071403 
    6550 | 35> 1 3.044465 -1.864918 -1.959166 
    6551 | 36> 1 3.859185 -3.437304 -2.205090 
    6552 | 37> 6 1.833016 -5.030163 -1.247417 
    6553 | 38> 1 1.229672 -5.499777 -0.456228 
    6554 | 39> 1 1.341645 -5.192451 -2.217409 
    6555 | 40> 1 2.803010 -5.545025 -1.282487 
    6556 | 41> 6 0.591897 1.549559 -0.473190 
    6557 | 42> 6 -1.368876 2.404872 -1.055882 
    6558 | 43> 1 -2.442571 2.422814 -1.212066 
    6559 | 44> 6 -0.441043 3.380333 -1.229347 
    6560 | 45> 1 -0.562226 4.401842 -1.567709 
    6561 | 46> 6 2.079725 3.548932 -0.968696 
    6562 | 47> 6 2.827026 3.432959 0.359443 
    6563 | 48> 1 2.197012 3.772739 1.194130 
    6564 | 49> 1 3.152358 2.404767 0.570836 
    6565 | 50> 1 3.735079 4.052266 0.328044 
    6566 | 51> 6 2.880767 2.941894 -2.120510 
    6567 | 52> 1 3.044676 1.865128 -1.958307 
    6568 | 53> 1 2.341144 3.071607 -3.070602 
    6569 | 54> 1 3.859354 3.437545 -2.204129 
    6570 | 55> 6 1.833137 5.030376 -1.246780 
    6571 | 56> 1 1.341794 5.192600 -2.216798 
    6572 | 57> 1 1.229808 5.500099 -0.455645 
    6573 | 58> 1 2.803162 5.545180 -1.281858 
    6574 | 59> 6 -1.425573 -0.000240 1.564746 
    6575 | 60> 6 -1.454734 -1.191981 2.300664 
    6576 | 61> 1 -1.438611 -2.150559 1.772074 
    6577 | 62> 6 -1.498438 -1.196708 3.693008 
    6578 | 63> 1 -1.517218 -2.149726 4.231254 
    6579 | 64> 6 -1.516109 -0.000716 4.418659 
    6580 | 65> 6 -1.498565 1.195518 3.693405 
    6581 | 66> 1 -1.517446 2.148364 4.231954 
    6582 | 67> 6 -1.454858 1.191261 2.301058 
    6583 | 68> 1 -1.438835 2.150023 1.772805 
    6584 | 69> 6 -1.521565 -0.000961 5.920459 
    6585 | 70> 1 -0.493824 -0.000693 6.322221 
    6586 | 71> 1 -2.027515 0.889255 6.323092 
    6587 | 72> 1 -2.026951 -0.891632 6.322796 
    6588 | 73> 6 -2.978046 0.000118 -0.646992 
    6589 | 74> 6 -3.210226 0.000387 -2.035249 
    6590 | 75> 1 -2.355365 0.000545 -2.720246 
    6591 | 76> 6 -4.494468 0.000420 -2.568700 
    6592 | 77> 1 -4.631459 0.000599 -3.654844 
    6593 | 78> 6 -5.620878 0.000200 -1.732934 
    6594 | 79> 6 -5.402668 -0.000076 -0.353731 
    6595 | 80> 1 -6.262348 -0.000294 0.323388 
    6596 | 81> 6 -4.109548 -0.000107 0.174887 
    6597 | 82> 1 -3.976434 -0.000333 1.260187 
    6598 | 83> 6 -7.006606 0.000463 -2.311382 
    6599 | 84> 1 -7.177030 0.886959 -2.943501 
    6600 | 85> 1 -7.175919 -0.883630 -2.947122 
    6601 | 86> 1 -7.772077 -0.001572 -1.522490 
    6602 | 87> 5 -1.469006 0.000019 -0.051702 
    6603 | 88> * 
    6604 | 89> 
    6605  
    6606  
    6607 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6608 an error occured while reading the ORCA output file 
    6609 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6610 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    6611 -3140.22 ) ( -0.00 , -0.05 ) 
    6612  
    6613 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6614 the following data has been read: error, multiplicity, charge, n_basis, 
    6615 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    6616 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    6617 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    6618 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6619 INPUT FILE 
    6620  
    6621 ================================================================================ 
    6622 NAME = Bi_SOC.inp 
    6623 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    6624 | 2> 
    6625 | 3> %TDDFT NROOTS 25 
    6626 | 4> DOSOC TRUE 
    6627 | 5> TDA FALSE 
    6628 | 6> END 
    6629 | 7> 
    6630 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    6631 | 9> END 
    6632 | 10> 
    6633 | 11> %maxcore 2000 
    6634 | 12> 
    6635 | 13> %pal 
    6636 | 14> nprocs 12 
    6637 | 15> end 
    6638 | 16> 
    6639 | 17> * xyz 0 1 
    6640 | 18> 83 2.087667 -0.000006 0.240438 
    6641 | 19> 7 -0.722927 -1.283564 -0.590160 
    6642 | 20> 7 0.780328 -2.841111 -0.865204 
    6643 | 21> 7 -0.722946 1.283803 -0.589769 
    6644 | 22> 7 0.780342 2.841352 -0.864592 
    6645 | 23> 6 0.591892 -1.549430 -0.473449 
    6646 | 24> 6 -1.368830 -2.404456 -1.056748 
    6647 | 25> 1 -2.442504 -2.422303 -1.213077 
    6648 | 26> 6 -0.441020 -3.379910 -1.230352 
    6649 | 27> 1 -0.562202 -4.401319 -1.569019 
    6650 | 28> 6 2.079684 -3.548714 -0.969445 
    6651 | 29> 6 2.827188 -3.432702 0.358577 
    6652 | 30> 1 3.152953 -2.404579 0.569640 
    6653 | 31> 1 2.197191 -3.772086 1.193434 
    6654 | 32> 1 3.735026 -4.052325 0.327173 
    6655 | 33> 6 2.880588 -2.941690 -2.121368 
    6656 | 34> 1 2.340868 -3.071433 -3.071403 
    6657 | 35> 1 3.044465 -1.864918 -1.959166 
    6658 | 36> 1 3.859185 -3.437304 -2.205090 
    6659 | 37> 6 1.833016 -5.030163 -1.247417 
    6660 | 38> 1 1.229672 -5.499777 -0.456228 
    6661 | 39> 1 1.341645 -5.192451 -2.217409 
    6662 | 40> 1 2.803010 -5.545025 -1.282487 
    6663 | 41> 6 0.591897 1.549559 -0.473190 
    6664 | 42> 6 -1.368876 2.404872 -1.055882 
    6665 | 43> 1 -2.442571 2.422814 -1.212066 
    6666 | 44> 6 -0.441043 3.380333 -1.229347 
    6667 | 45> 1 -0.562226 4.401842 -1.567709 
    6668 | 46> 6 2.079725 3.548932 -0.968696 
    6669 | 47> 6 2.827026 3.432959 0.359443 
    6670 | 48> 1 2.197012 3.772739 1.194130 
    6671 | 49> 1 3.152358 2.404767 0.570836 
    6672 | 50> 1 3.735079 4.052266 0.328044 
    6673 | 51> 6 2.880767 2.941894 -2.120510 
    6674 | 52> 1 3.044676 1.865128 -1.958307 
    6675 | 53> 1 2.341144 3.071607 -3.070602 
    6676 | 54> 1 3.859354 3.437545 -2.204129 
    6677 | 55> 6 1.833137 5.030376 -1.246780 
    6678 | 56> 1 1.341794 5.192600 -2.216798 
    6679 | 57> 1 1.229808 5.500099 -0.455645 
    6680 | 58> 1 2.803162 5.545180 -1.281858 
    6681 | 59> 6 -1.425573 -0.000240 1.564746 
    6682 | 60> 6 -1.454734 -1.191981 2.300664 
    6683 | 61> 1 -1.438611 -2.150559 1.772074 
    6684 | 62> 6 -1.498438 -1.196708 3.693008 
    6685 | 63> 1 -1.517218 -2.149726 4.231254 
    6686 | 64> 6 -1.516109 -0.000716 4.418659 
    6687 | 65> 6 -1.498565 1.195518 3.693405 
    6688 | 66> 1 -1.517446 2.148364 4.231954 
    6689 | 67> 6 -1.454858 1.191261 2.301058 
    6690 | 68> 1 -1.438835 2.150023 1.772805 
    6691 | 69> 6 -1.521565 -0.000961 5.920459 
    6692 | 70> 1 -0.493824 -0.000693 6.322221 
    6693 | 71> 1 -2.027515 0.889255 6.323092 
    6694 | 72> 1 -2.026951 -0.891632 6.322796 
    6695 | 73> 6 -2.978046 0.000118 -0.646992 
    6696 | 74> 6 -3.210226 0.000387 -2.035249 
    6697 | 75> 1 -2.355365 0.000545 -2.720246 
    6698 | 76> 6 -4.494468 0.000420 -2.568700 
    6699 | 77> 1 -4.631459 0.000599 -3.654844 
    6700 | 78> 6 -5.620878 0.000200 -1.732934 
    6701 | 79> 6 -5.402668 -0.000076 -0.353731 
    6702 | 80> 1 -6.262348 -0.000294 0.323388 
    6703 | 81> 6 -4.109548 -0.000107 0.174887 
    6704 | 82> 1 -3.976434 -0.000333 1.260187 
    6705 | 83> 6 -7.006606 0.000463 -2.311382 
    6706 | 84> 1 -7.177030 0.886959 -2.943501 
    6707 | 85> 1 -7.175919 -0.883630 -2.947122 
    6708 | 86> 1 -7.772077 -0.001572 -1.522490 
    6709 | 87> 5 -1.469006 0.000019 -0.051702 
    6710 | 88> * 
    6711 | 89> 
    6712  
    6713 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6714 the following data has been read: error, multiplicity, charge, n_basis, 
    6715 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    6716 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    6717 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    6718 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6719 an error occured while reading the ORCA output file 
    6720 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6721 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    6722 -3140.22 ) ( -0.00 , -0.05 ) 
    6723  
    6724 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6725 the following data has been read: error, multiplicity, charge, n_basis, 
    6726 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    6727 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    6728 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    6729 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6730 INPUT FILE 
    6731  
    6732 ================================================================================ 
    6733 NAME = Bi_SOC.inp 
    6734 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    6735 | 2> 
    6736 | 3> %TDDFT NROOTS 25 
    6737 | 4> DOSOC TRUE 
    6738 | 5> TDA FALSE 
    6739 | 6> END 
    6740 | 7> 
    6741 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    6742 | 9> END 
    6743 | 10> 
    6744 | 11> %maxcore 2000 
    6745 | 12> 
    6746 | 13> %pal 
    6747 | 14> nprocs 12 
    6748 | 15> end 
    6749 | 16> 
    6750 | 17> * xyz 0 1 
    6751 | 18> 83 2.087667 -0.000006 0.240438 
    6752 | 19> 7 -0.722927 -1.283564 -0.590160 
    6753 | 20> 7 0.780328 -2.841111 -0.865204 
    6754 | 21> 7 -0.722946 1.283803 -0.589769 
    6755 | 22> 7 0.780342 2.841352 -0.864592 
    6756 | 23> 6 0.591892 -1.549430 -0.473449 
    6757 | 24> 6 -1.368830 -2.404456 -1.056748 
    6758 | 25> 1 -2.442504 -2.422303 -1.213077 
    6759 | 26> 6 -0.441020 -3.379910 -1.230352 
    6760 | 27> 1 -0.562202 -4.401319 -1.569019 
    6761 | 28> 6 2.079684 -3.548714 -0.969445 
    6762 | 29> 6 2.827188 -3.432702 0.358577 
    6763 | 30> 1 3.152953 -2.404579 0.569640 
    6764 | 31> 1 2.197191 -3.772086 1.193434 
    6765 | 32> 1 3.735026 -4.052325 0.327173 
    6766 | 33> 6 2.880588 -2.941690 -2.121368 
    6767 | 34> 1 2.340868 -3.071433 -3.071403 
    6768 | 35> 1 3.044465 -1.864918 -1.959166 
    6769 | 36> 1 3.859185 -3.437304 -2.205090 
    6770 | 37> 6 1.833016 -5.030163 -1.247417 
    6771 | 38> 1 1.229672 -5.499777 -0.456228 
    6772 | 39> 1 1.341645 -5.192451 -2.217409 
    6773 | 40> 1 2.803010 -5.545025 -1.282487 
    6774 | 41> 6 0.591897 1.549559 -0.473190 
    6775 | 42> 6 -1.368876 2.404872 -1.055882 
    6776 | 43> 1 -2.442571 2.422814 -1.212066 
    6777 | 44> 6 -0.441043 3.380333 -1.229347 
    6778 | 45> 1 -0.562226 4.401842 -1.567709 
    6779 | 46> 6 2.079725 3.548932 -0.968696 
    6780 | 47> 6 2.827026 3.432959 0.359443 
    6781 | 48> 1 2.197012 3.772739 1.194130 
    6782 | 49> 1 3.152358 2.404767 0.570836 
    6783 | 50> 1 3.735079 4.052266 0.328044 
    6784 | 51> 6 2.880767 2.941894 -2.120510 
    6785 | 52> 1 3.044676 1.865128 -1.958307 
    6786 | 53> 1 2.341144 3.071607 -3.070602 
    6787 | 54> 1 3.859354 3.437545 -2.204129 
    6788 | 55> 6 1.833137 5.030376 -1.246780 
    6789 | 56> 1 1.341794 5.192600 -2.216798 
    6790 | 57> 1 1.229808 5.500099 -0.455645 
    6791 | 58> 1 2.803162 5.545180 -1.281858 
    6792 | 59> 6 -1.425573 -0.000240 1.564746 
    6793 | 60> 6 -1.454734 -1.191981 2.300664 
    6794 | 61> 1 -1.438611 -2.150559 1.772074 
    6795 | 62> 6 -1.498438 -1.196708 3.693008 
    6796 | 63> 1 -1.517218 -2.149726 4.231254 
    6797 | 64> 6 -1.516109 -0.000716 4.418659 
    6798 | 65> 6 -1.498565 1.195518 3.693405 
    6799 | 66> 1 -1.517446 2.148364 4.231954 
    6800 | 67> 6 -1.454858 1.191261 2.301058 
    6801 | 68> 1 -1.438835 2.150023 1.772805 
    6802 | 69> 6 -1.521565 -0.000961 5.920459 
    6803 | 70> 1 -0.493824 -0.000693 6.322221 
    6804 | 71> 1 -2.027515 0.889255 6.323092 
    6805 | 72> 1 -2.026951 -0.891632 6.322796 
    6806 | 73> 6 -2.978046 0.000118 -0.646992 
    6807 | 74> 6 -3.210226 0.000387 -2.035249 
    6808 | 75> 1 -2.355365 0.000545 -2.720246 
    6809 | 76> 6 -4.494468 0.000420 -2.568700 
    6810 | 77> 1 -4.631459 0.000599 -3.654844 
    6811 | 78> 6 -5.620878 0.000200 -1.732934 
    6812 | 79> 6 -5.402668 -0.000076 -0.353731 
    6813 | 80> 1 -6.262348 -0.000294 0.323388 
    6814 | 81> 6 -4.109548 -0.000107 0.174887 
    6815 | 82> 1 -3.976434 -0.000333 1.260187 
    6816 | 83> 6 -7.006606 0.000463 -2.311382 
    6817 | 84> 1 -7.177030 0.886959 -2.943501 
    6818 | 85> 1 -7.175919 -0.883630 -2.947122 
    6819 | 86> 1 -7.772077 -0.001572 -1.522490 
    6820 | 87> 5 -1.469006 0.000019 -0.051702 
    6821 | 88> * 
    6822 | 89> 
    6823  
    6824 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6825 the following data has been read: error, multiplicity, charge, n_basis, 
    6826 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    6827 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    6828 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    6829 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6830 an error occured while reading the ORCA output file 
    6831 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6832 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    6833 -3140.22 ) ( -0.00 , -0.05 ) 
    6834  
    6835 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6836 the following data has been read: error, multiplicity, charge, n_basis, 
    6837 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    6838 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    6839 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    6840 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6841 INPUT FILE 
    6842  
    6843 ================================================================================ 
    6844 NAME = Bi_SOC.inp 
    6845 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    6846 | 2> 
    6847 | 3> %TDDFT NROOTS 25 
    6848 | 4> DOSOC TRUE 
    6849 | 5> TDA FALSE 
    6850 | 6> END 
    6851 | 7> 
    6852 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    6853 | 9> END 
    6854 | 10> 
    6855 | 11> %maxcore 2000 
    6856 | 12> 
    6857 | 13> %pal 
    6858 | 14> nprocs 12 
    6859 | 15> end 
    6860 | 16> 
    6861 | 17> * xyz 0 1 
    6862 | 18> 83 2.087667 -0.000006 0.240438 
    6863 | 19> 7 -0.722927 -1.283564 -0.590160 
    6864 | 20> 7 0.780328 -2.841111 -0.865204 
    6865 | 21> 7 -0.722946 1.283803 -0.589769 
    6866 | 22> 7 0.780342 2.841352 -0.864592 
    6867 | 23> 6 0.591892 -1.549430 -0.473449 
    6868 | 24> 6 -1.368830 -2.404456 -1.056748 
    6869 | 25> 1 -2.442504 -2.422303 -1.213077 
    6870 | 26> 6 -0.441020 -3.379910 -1.230352 
    6871 | 27> 1 -0.562202 -4.401319 -1.569019 
    6872 | 28> 6 2.079684 -3.548714 -0.969445 
    6873 | 29> 6 2.827188 -3.432702 0.358577 
    6874 | 30> 1 3.152953 -2.404579 0.569640 
    6875 | 31> 1 2.197191 -3.772086 1.193434 
    6876 | 32> 1 3.735026 -4.052325 0.327173 
    6877 | 33> 6 2.880588 -2.941690 -2.121368 
    6878 | 34> 1 2.340868 -3.071433 -3.071403 
    6879 | 35> 1 3.044465 -1.864918 -1.959166 
    6880 | 36> 1 3.859185 -3.437304 -2.205090 
    6881 | 37> 6 1.833016 -5.030163 -1.247417 
    6882 | 38> 1 1.229672 -5.499777 -0.456228 
    6883 | 39> 1 1.341645 -5.192451 -2.217409 
    6884 | 40> 1 2.803010 -5.545025 -1.282487 
    6885 | 41> 6 0.591897 1.549559 -0.473190 
    6886 | 42> 6 -1.368876 2.404872 -1.055882 
    6887 | 43> 1 -2.442571 2.422814 -1.212066 
    6888 | 44> 6 -0.441043 3.380333 -1.229347 
    6889 | 45> 1 -0.562226 4.401842 -1.567709 
    6890 | 46> 6 2.079725 3.548932 -0.968696 
    6891 | 47> 6 2.827026 3.432959 0.359443 
    6892 | 48> 1 2.197012 3.772739 1.194130 
    6893 | 49> 1 3.152358 2.404767 0.570836 
    6894 | 50> 1 3.735079 4.052266 0.328044 
    6895 | 51> 6 2.880767 2.941894 -2.120510 
    6896 | 52> 1 3.044676 1.865128 -1.958307 
    6897 | 53> 1 2.341144 3.071607 -3.070602 
    6898 | 54> 1 3.859354 3.437545 -2.204129 
    6899 | 55> 6 1.833137 5.030376 -1.246780 
    6900 | 56> 1 1.341794 5.192600 -2.216798 
    6901 | 57> 1 1.229808 5.500099 -0.455645 
    6902 | 58> 1 2.803162 5.545180 -1.281858 
    6903 | 59> 6 -1.425573 -0.000240 1.564746 
    6904 | 60> 6 -1.454734 -1.191981 2.300664 
    6905 | 61> 1 -1.438611 -2.150559 1.772074 
    6906 | 62> 6 -1.498438 -1.196708 3.693008 
    6907 | 63> 1 -1.517218 -2.149726 4.231254 
    6908 | 64> 6 -1.516109 -0.000716 4.418659 
    6909 | 65> 6 -1.498565 1.195518 3.693405 
    6910 | 66> 1 -1.517446 2.148364 4.231954 
    6911 | 67> 6 -1.454858 1.191261 2.301058 
    6912 | 68> 1 -1.438835 2.150023 1.772805 
    6913 | 69> 6 -1.521565 -0.000961 5.920459 
    6914 | 70> 1 -0.493824 -0.000693 6.322221 
    6915 | 71> 1 -2.027515 0.889255 6.323092 
    6916 | 72> 1 -2.026951 -0.891632 6.322796 
    6917 | 73> 6 -2.978046 0.000118 -0.646992 
    6918 | 74> 6 -3.210226 0.000387 -2.035249 
    6919 | 75> 1 -2.355365 0.000545 -2.720246 
    6920 | 76> 6 -4.494468 0.000420 -2.568700 
    6921 | 77> 1 -4.631459 0.000599 -3.654844 
    6922 | 78> 6 -5.620878 0.000200 -1.732934 
    6923 | 79> 6 -5.402668 -0.000076 -0.353731 
    6924 | 80> 1 -6.262348 -0.000294 0.323388 
    6925 | 81> 6 -4.109548 -0.000107 0.174887 
    6926 | 82> 1 -3.976434 -0.000333 1.260187 
    6927 | 83> 6 -7.006606 0.000463 -2.311382 
    6928 | 84> 1 -7.177030 0.886959 -2.943501 
    6929 | 85> 1 -7.175919 -0.883630 -2.947122 
    6930 | 86> 1 -7.772077 -0.001572 -1.522490 
    6931 | 87> 5 -1.469006 0.000019 -0.051702 
    6932 | 88> * 
    6933 | 89> 
    6934  
    6935 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6936 the following data has been read: error, multiplicity, charge, n_basis, 
    6937 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    6938 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    6939 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    6940 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6941 an error occured while reading the ORCA output file 
    6942 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6943 last line read: 1 0 ( 0.00 , -1547.07 ) ( 0.00 , 
    6944 -3165.91 ) ( -0.00 , -0.08 ) 
    6945  
    6946 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6947 the following data has been read: error, multiplicity, charge, n_basis, 
    6948 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    6949 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    6950 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    6951 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6952 INPUT FILE 
    6953  
    6954 ================================================================================ 
    6955 NAME = Bi_SOC_C6H6.inp 
    6956 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(benzene) RI-SOMF(1X) 
    6957 | 2> 
    6958 | 3> %TDDFT NROOTS 25 
    6959 | 4> DOSOC TRUE 
    6960 | 5> TDA FALSE 
    6961 | 6> END 
    6962 | 7> 
    6963 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    6964 | 9> END 
    6965 | 10> 
    6966 | 11> %maxcore 2000 
    6967 | 12> 
    6968 | 13> %pal 
    6969 | 14> nprocs 12 
    6970 | 15> end 
    6971 | 16> 
    6972 | 17> * xyz 0 1 
    6973 | 18> 83 2.087667 -0.000006 0.240438 
    6974 | 19> 7 -0.722927 -1.283564 -0.590160 
    6975 | 20> 7 0.780328 -2.841111 -0.865204 
    6976 | 21> 7 -0.722946 1.283803 -0.589769 
    6977 | 22> 7 0.780342 2.841352 -0.864592 
    6978 | 23> 6 0.591892 -1.549430 -0.473449 
    6979 | 24> 6 -1.368830 -2.404456 -1.056748 
    6980 | 25> 1 -2.442504 -2.422303 -1.213077 
    6981 | 26> 6 -0.441020 -3.379910 -1.230352 
    6982 | 27> 1 -0.562202 -4.401319 -1.569019 
    6983 | 28> 6 2.079684 -3.548714 -0.969445 
    6984 | 29> 6 2.827188 -3.432702 0.358577 
    6985 | 30> 1 3.152953 -2.404579 0.569640 
    6986 | 31> 1 2.197191 -3.772086 1.193434 
    6987 | 32> 1 3.735026 -4.052325 0.327173 
    6988 | 33> 6 2.880588 -2.941690 -2.121368 
    6989 | 34> 1 2.340868 -3.071433 -3.071403 
    6990 | 35> 1 3.044465 -1.864918 -1.959166 
    6991 | 36> 1 3.859185 -3.437304 -2.205090 
    6992 | 37> 6 1.833016 -5.030163 -1.247417 
    6993 | 38> 1 1.229672 -5.499777 -0.456228 
    6994 | 39> 1 1.341645 -5.192451 -2.217409 
    6995 | 40> 1 2.803010 -5.545025 -1.282487 
    6996 | 41> 6 0.591897 1.549559 -0.473190 
    6997 | 42> 6 -1.368876 2.404872 -1.055882 
    6998 | 43> 1 -2.442571 2.422814 -1.212066 
    6999 | 44> 6 -0.441043 3.380333 -1.229347 
    7000 | 45> 1 -0.562226 4.401842 -1.567709 
    7001 | 46> 6 2.079725 3.548932 -0.968696 
    7002 | 47> 6 2.827026 3.432959 0.359443 
    7003 | 48> 1 2.197012 3.772739 1.194130 
    7004 | 49> 1 3.152358 2.404767 0.570836 
    7005 | 50> 1 3.735079 4.052266 0.328044 
    7006 | 51> 6 2.880767 2.941894 -2.120510 
    7007 | 52> 1 3.044676 1.865128 -1.958307 
    7008 | 53> 1 2.341144 3.071607 -3.070602 
    7009 | 54> 1 3.859354 3.437545 -2.204129 
    7010 | 55> 6 1.833137 5.030376 -1.246780 
    7011 | 56> 1 1.341794 5.192600 -2.216798 
    7012 | 57> 1 1.229808 5.500099 -0.455645 
    7013 | 58> 1 2.803162 5.545180 -1.281858 
    7014 | 59> 6 -1.425573 -0.000240 1.564746 
    7015 | 60> 6 -1.454734 -1.191981 2.300664 
    7016 | 61> 1 -1.438611 -2.150559 1.772074 
    7017 | 62> 6 -1.498438 -1.196708 3.693008 
    7018 | 63> 1 -1.517218 -2.149726 4.231254 
    7019 | 64> 6 -1.516109 -0.000716 4.418659 
    7020 | 65> 6 -1.498565 1.195518 3.693405 
    7021 | 66> 1 -1.517446 2.148364 4.231954 
    7022 | 67> 6 -1.454858 1.191261 2.301058 
    7023 | 68> 1 -1.438835 2.150023 1.772805 
    7024 | 69> 6 -1.521565 -0.000961 5.920459 
    7025 | 70> 1 -0.493824 -0.000693 6.322221 
    7026 | 71> 1 -2.027515 0.889255 6.323092 
    7027 | 72> 1 -2.026951 -0.891632 6.322796 
    7028 | 73> 6 -2.978046 0.000118 -0.646992 
    7029 | 74> 6 -3.210226 0.000387 -2.035249 
    7030 | 75> 1 -2.355365 0.000545 -2.720246 
    7031 | 76> 6 -4.494468 0.000420 -2.568700 
    7032 | 77> 1 -4.631459 0.000599 -3.654844 
    7033 | 78> 6 -5.620878 0.000200 -1.732934 
    7034 | 79> 6 -5.402668 -0.000076 -0.353731 
    7035 | 80> 1 -6.262348 -0.000294 0.323388 
    7036 | 81> 6 -4.109548 -0.000107 0.174887 
    7037 | 82> 1 -3.976434 -0.000333 1.260187 
    7038 | 83> 6 -7.006606 0.000463 -2.311382 
    7039 | 84> 1 -7.177030 0.886959 -2.943501 
    7040 | 85> 1 -7.175919 -0.883630 -2.947122 
    7041 | 86> 1 -7.772077 -0.001572 -1.522490 
    7042 | 87> 5 -1.469006 0.000019 -0.051702 
    7043 | 88> * 
    7044 | 89> 
    7045  
    7046 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7047 the following data has been read: error, multiplicity, charge, n_basis, 
    7048 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    7049 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    7050 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    7051 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7052 an error occured while reading the ORCA output file 
    7053 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7054 last line read: 1 0 ( 0.00 , -1547.07 ) ( 0.00 , 
    7055 -3165.91 ) ( -0.00 , -0.08 ) 
    7056  
    7057 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7058 the following data has been read: error, multiplicity, charge, n_basis, 
    7059 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    7060 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    7061 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    7062 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7063 INPUT FILE 
    7064  
    7065 ================================================================================ 
    7066 NAME = Bi_SOC_C6H6.inp 
    7067 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(benzene) RI-SOMF(1X) 
    7068 | 2> 
    7069 | 3> %TDDFT NROOTS 25 
    7070 | 4> DOSOC TRUE 
    7071 | 5> TDA FALSE 
    7072 | 6> END 
    7073 | 7> 
    7074 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    7075 | 9> END 
    7076 | 10> 
    7077 | 11> %maxcore 2000 
    7078 | 12> 
    7079 | 13> %pal 
    7080 | 14> nprocs 12 
    7081 | 15> end 
    7082 | 16> 
    7083 | 17> * xyz 0 1 
    7084 | 18> 83 2.087667 -0.000006 0.240438 
    7085 | 19> 7 -0.722927 -1.283564 -0.590160 
    7086 | 20> 7 0.780328 -2.841111 -0.865204 
    7087 | 21> 7 -0.722946 1.283803 -0.589769 
    7088 | 22> 7 0.780342 2.841352 -0.864592 
    7089 | 23> 6 0.591892 -1.549430 -0.473449 
    7090 | 24> 6 -1.368830 -2.404456 -1.056748 
    7091 | 25> 1 -2.442504 -2.422303 -1.213077 
    7092 | 26> 6 -0.441020 -3.379910 -1.230352 
    7093 | 27> 1 -0.562202 -4.401319 -1.569019 
    7094 | 28> 6 2.079684 -3.548714 -0.969445 
    7095 | 29> 6 2.827188 -3.432702 0.358577 
    7096 | 30> 1 3.152953 -2.404579 0.569640 
    7097 | 31> 1 2.197191 -3.772086 1.193434 
    7098 | 32> 1 3.735026 -4.052325 0.327173 
    7099 | 33> 6 2.880588 -2.941690 -2.121368 
    7100 | 34> 1 2.340868 -3.071433 -3.071403 
    7101 | 35> 1 3.044465 -1.864918 -1.959166 
    7102 | 36> 1 3.859185 -3.437304 -2.205090 
    7103 | 37> 6 1.833016 -5.030163 -1.247417 
    7104 | 38> 1 1.229672 -5.499777 -0.456228 
    7105 | 39> 1 1.341645 -5.192451 -2.217409 
    7106 | 40> 1 2.803010 -5.545025 -1.282487 
    7107 | 41> 6 0.591897 1.549559 -0.473190 
    7108 | 42> 6 -1.368876 2.404872 -1.055882 
    7109 | 43> 1 -2.442571 2.422814 -1.212066 
    7110 | 44> 6 -0.441043 3.380333 -1.229347 
    7111 | 45> 1 -0.562226 4.401842 -1.567709 
    7112 | 46> 6 2.079725 3.548932 -0.968696 
    7113 | 47> 6 2.827026 3.432959 0.359443 
    7114 | 48> 1 2.197012 3.772739 1.194130 
    7115 | 49> 1 3.152358 2.404767 0.570836 
    7116 | 50> 1 3.735079 4.052266 0.328044 
    7117 | 51> 6 2.880767 2.941894 -2.120510 
    7118 | 52> 1 3.044676 1.865128 -1.958307 
    7119 | 53> 1 2.341144 3.071607 -3.070602 
    7120 | 54> 1 3.859354 3.437545 -2.204129 
    7121 | 55> 6 1.833137 5.030376 -1.246780 
    7122 | 56> 1 1.341794 5.192600 -2.216798 
    7123 | 57> 1 1.229808 5.500099 -0.455645 
    7124 | 58> 1 2.803162 5.545180 -1.281858 
    7125 | 59> 6 -1.425573 -0.000240 1.564746 
    7126 | 60> 6 -1.454734 -1.191981 2.300664 
    7127 | 61> 1 -1.438611 -2.150559 1.772074 
    7128 | 62> 6 -1.498438 -1.196708 3.693008 
    7129 | 63> 1 -1.517218 -2.149726 4.231254 
    7130 | 64> 6 -1.516109 -0.000716 4.418659 
    7131 | 65> 6 -1.498565 1.195518 3.693405 
    7132 | 66> 1 -1.517446 2.148364 4.231954 
    7133 | 67> 6 -1.454858 1.191261 2.301058 
    7134 | 68> 1 -1.438835 2.150023 1.772805 
    7135 | 69> 6 -1.521565 -0.000961 5.920459 
    7136 | 70> 1 -0.493824 -0.000693 6.322221 
    7137 | 71> 1 -2.027515 0.889255 6.323092 
    7138 | 72> 1 -2.026951 -0.891632 6.322796 
    7139 | 73> 6 -2.978046 0.000118 -0.646992 
    7140 | 74> 6 -3.210226 0.000387 -2.035249 
    7141 | 75> 1 -2.355365 0.000545 -2.720246 
    7142 | 76> 6 -4.494468 0.000420 -2.568700 
    7143 | 77> 1 -4.631459 0.000599 -3.654844 
    7144 | 78> 6 -5.620878 0.000200 -1.732934 
    7145 | 79> 6 -5.402668 -0.000076 -0.353731 
    7146 | 80> 1 -6.262348 -0.000294 0.323388 
    7147 | 81> 6 -4.109548 -0.000107 0.174887 
    7148 | 82> 1 -3.976434 -0.000333 1.260187 
    7149 | 83> 6 -7.006606 0.000463 -2.311382 
    7150 | 84> 1 -7.177030 0.886959 -2.943501 
    7151 | 85> 1 -7.175919 -0.883630 -2.947122 
    7152 | 86> 1 -7.772077 -0.001572 -1.522490 
    7153 | 87> 5 -1.469006 0.000019 -0.051702 
    7154 | 88> * 
    7155 | 89> 
    7156  
    7157 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7158 the following data has been read: error, multiplicity, charge, n_basis, 
    7159 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    7160 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    7161 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    7162  
    7163 3 messages similar to the above omitted 
    7164  
    7165 Traceback (most recent call last): 
    7166 File "C:\Program Files\ChimeraX 1.9\bin\Lib\site-
    7167 packages\chimerax\open_command\dialog.py", line 334, in _qt_safe 
    7168 run(session, "open " + " ".join([FileNameArg.unparse(p) for p in paths]) + ("" 
    7169 File "C:\Program Files\ChimeraX 1.9\bin\Lib\site-
    7170 packages\chimerax\core\commands\run.py", line 49, in run 
    7171 results = command.run(text, log=log, return_json=return_json) 
    7172 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    7173 File "C:\Program Files\ChimeraX 1.9\bin\Lib\site-
    7174 packages\chimerax\core\commands\cli.py", line 3213, in run 
    7175 result = ci.function(session, **kw_args) 
    7176 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    7177 File "C:\Program Files\ChimeraX 1.9\bin\Lib\site-
    7178 packages\chimerax\open_command\cmd.py", line 132, in cmd_open 
    7179 models = Command(session, registry=registry).run(provider_cmd_text,
    7180 log=log)[0] 
    7181 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    7182 File "C:\Program Files\ChimeraX 1.9\bin\Lib\site-
    7183 packages\chimerax\core\commands\cli.py", line 3213, in run 
    7184 result = ci.function(session, **kw_args) 
    7185 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    7186 File "C:\Program Files\ChimeraX 1.9\bin\Lib\site-
    7187 packages\chimerax\open_command\cmd.py", line 215, in provider_open 
    7188 models, status = collated_open(session, None, [data], data_format,
    7189 _add_models, 
    7190 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    7191 File "C:\Program Files\ChimeraX 1.9\bin\Lib\site-
    7192 packages\chimerax\open_command\cmd.py", line 526, in collated_open 
    7193 return remember_data_format() 
    7194 ^^^^^^^^^^^^^^^^^^^^^^ 
    7195 File "C:\Program Files\ChimeraX 1.9\bin\Lib\site-
    7196 packages\chimerax\open_command\cmd.py", line 497, in remember_data_format 
    7197 models, status = func(*func_args, **func_kw) 
    7198 ^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    7199 File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    7200 packages\SEQCROW\\__init__.py", line 613, in open 
    7201 return open_aarontools( 
    7202 ^^^^^^^^^^^^^^^^ 
    7203 File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    7204 packages\SEQCROW\io.py", line 46, in open_aarontools 
    7205 raise e 
    7206 File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    7207 packages\SEQCROW\io.py", line 33, in open_aarontools 
    7208 fr = FileReader( 
    7209 ^^^^^^^^^^^ 
    7210 File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    7211 packages\AaronTools\fileIO.py", line 1632, in __init__ 
    7212 self.read_psi4_out(f, get_all, just_geom, log=None) 
    7213 File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    7214 packages\AaronTools\fileIO.py", line 2350, in read_psi4_out 
    7215 raise e 
    7216 File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    7217 packages\AaronTools\fileIO.py", line 2020, in read_psi4_out 
    7218 return self.read_orca_out( 
    7219 ^^^^^^^^^^^^^^^^^^^ 
    7220 File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    7221 packages\AaronTools\fileIO.py", line 3189, in read_orca_out 
    7222 raise e 
    7223 File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    7224 packages\AaronTools\fileIO.py", line 3000, in read_orca_out 
    7225 re_y = float(line[71:78]) 
    7226 ^^^^^^^^^^^^^^^^^^ 
    7227 ValueError: could not convert string to float: '( -0.0' 
    7228  
    7229 ValueError: could not convert string to float: '( -0.0' 
    7230  
    7231 File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    7232 packages\AaronTools\fileIO.py", line 3000, in read_orca_out 
    7233 re_y = float(line[71:78]) 
    7234 ^^^^^^^^^^^^^^^^^^ 
    7235  
    7236 See log for complete Python traceback. 
    7237  
    7238 
    7239 > close session
    7240 
    7241 > open C:/Users/User1/Downloads/Bi_SOC_C6H6.out
    7242 
    7243 Summary of feedback from opening C:/Users/User1/Downloads/Bi_SOC_C6H6.out 
    7244 --- 
    7245 error | unable to open Bi_SOC_C6H6.out as a ORCA output file 
    7246 warnings | WARNING AaronTools.fileIO.FileReader.read_orca_out   
    7247 an error occured while reading the ORCA output file 
    7248 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7249 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    7250 -3140.22 ) ( -0.00 , -0.05 ) 
    7251  
    7252 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7253 the following data has been read: error, multiplicity, charge, n_basis, 
    7254 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    7255 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    7256 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    7257 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7258 INPUT FILE 
    7259  
    7260 ================================================================================ 
    7261 NAME = Bi_SOC.inp 
    7262 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    7263 | 2> 
    7264 | 3> %TDDFT NROOTS 25 
    7265 | 4> DOSOC TRUE 
    7266 | 5> TDA FALSE 
    7267 | 6> END 
    7268 | 7> 
    7269 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    7270 | 9> END 
    7271 | 10> 
    7272 | 11> %maxcore 2000 
    7273 | 12> 
    7274 | 13> %pal 
    7275 | 14> nprocs 12 
    7276 | 15> end 
    7277 | 16> 
    7278 | 17> * xyz 0 1 
    7279 | 18> 83 2.087667 -0.000006 0.240438 
    7280 | 19> 7 -0.722927 -1.283564 -0.590160 
    7281 | 20> 7 0.780328 -2.841111 -0.865204 
    7282 | 21> 7 -0.722946 1.283803 -0.589769 
    7283 | 22> 7 0.780342 2.841352 -0.864592 
    7284 | 23> 6 0.591892 -1.549430 -0.473449 
    7285 | 24> 6 -1.368830 -2.404456 -1.056748 
    7286 | 25> 1 -2.442504 -2.422303 -1.213077 
    7287 | 26> 6 -0.441020 -3.379910 -1.230352 
    7288 | 27> 1 -0.562202 -4.401319 -1.569019 
    7289 | 28> 6 2.079684 -3.548714 -0.969445 
    7290 | 29> 6 2.827188 -3.432702 0.358577 
    7291 | 30> 1 3.152953 -2.404579 0.569640 
    7292 | 31> 1 2.197191 -3.772086 1.193434 
    7293 | 32> 1 3.735026 -4.052325 0.327173 
    7294 | 33> 6 2.880588 -2.941690 -2.121368 
    7295 | 34> 1 2.340868 -3.071433 -3.071403 
    7296 | 35> 1 3.044465 -1.864918 -1.959166 
    7297 | 36> 1 3.859185 -3.437304 -2.205090 
    7298 | 37> 6 1.833016 -5.030163 -1.247417 
    7299 | 38> 1 1.229672 -5.499777 -0.456228 
    7300 | 39> 1 1.341645 -5.192451 -2.217409 
    7301 | 40> 1 2.803010 -5.545025 -1.282487 
    7302 | 41> 6 0.591897 1.549559 -0.473190 
    7303 | 42> 6 -1.368876 2.404872 -1.055882 
    7304 | 43> 1 -2.442571 2.422814 -1.212066 
    7305 | 44> 6 -0.441043 3.380333 -1.229347 
    7306 | 45> 1 -0.562226 4.401842 -1.567709 
    7307 | 46> 6 2.079725 3.548932 -0.968696 
    7308 | 47> 6 2.827026 3.432959 0.359443 
    7309 | 48> 1 2.197012 3.772739 1.194130 
    7310 | 49> 1 3.152358 2.404767 0.570836 
    7311 | 50> 1 3.735079 4.052266 0.328044 
    7312 | 51> 6 2.880767 2.941894 -2.120510 
    7313 | 52> 1 3.044676 1.865128 -1.958307 
    7314 | 53> 1 2.341144 3.071607 -3.070602 
    7315 | 54> 1 3.859354 3.437545 -2.204129 
    7316 | 55> 6 1.833137 5.030376 -1.246780 
    7317 | 56> 1 1.341794 5.192600 -2.216798 
    7318 | 57> 1 1.229808 5.500099 -0.455645 
    7319 | 58> 1 2.803162 5.545180 -1.281858 
    7320 | 59> 6 -1.425573 -0.000240 1.564746 
    7321 | 60> 6 -1.454734 -1.191981 2.300664 
    7322 | 61> 1 -1.438611 -2.150559 1.772074 
    7323 | 62> 6 -1.498438 -1.196708 3.693008 
    7324 | 63> 1 -1.517218 -2.149726 4.231254 
    7325 | 64> 6 -1.516109 -0.000716 4.418659 
    7326 | 65> 6 -1.498565 1.195518 3.693405 
    7327 | 66> 1 -1.517446 2.148364 4.231954 
    7328 | 67> 6 -1.454858 1.191261 2.301058 
    7329 | 68> 1 -1.438835 2.150023 1.772805 
    7330 | 69> 6 -1.521565 -0.000961 5.920459 
    7331 | 70> 1 -0.493824 -0.000693 6.322221 
    7332 | 71> 1 -2.027515 0.889255 6.323092 
    7333 | 72> 1 -2.026951 -0.891632 6.322796 
    7334 | 73> 6 -2.978046 0.000118 -0.646992 
    7335 | 74> 6 -3.210226 0.000387 -2.035249 
    7336 | 75> 1 -2.355365 0.000545 -2.720246 
    7337 | 76> 6 -4.494468 0.000420 -2.568700 
    7338 | 77> 1 -4.631459 0.000599 -3.654844 
    7339 | 78> 6 -5.620878 0.000200 -1.732934 
    7340 | 79> 6 -5.402668 -0.000076 -0.353731 
    7341 | 80> 1 -6.262348 -0.000294 0.323388 
    7342 | 81> 6 -4.109548 -0.000107 0.174887 
    7343 | 82> 1 -3.976434 -0.000333 1.260187 
    7344 | 83> 6 -7.006606 0.000463 -2.311382 
    7345 | 84> 1 -7.177030 0.886959 -2.943501 
    7346 | 85> 1 -7.175919 -0.883630 -2.947122 
    7347 | 86> 1 -7.772077 -0.001572 -1.522490 
    7348 | 87> 5 -1.469006 0.000019 -0.051702 
    7349 | 88> * 
    7350 | 89> 
    7351  
    7352 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7353 the following data has been read: error, multiplicity, charge, n_basis, 
    7354 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    7355 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    7356 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    7357 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7358 an error occured while reading the ORCA output file 
    7359 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7360 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    7361 -3140.22 ) ( -0.00 , -0.05 ) 
    7362  
    7363 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7364 the following data has been read: error, multiplicity, charge, n_basis, 
    7365 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    7366 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    7367 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    7368 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7369 INPUT FILE 
    7370  
    7371 ================================================================================ 
    7372 NAME = Bi_SOC.inp 
    7373 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    7374 | 2> 
    7375 | 3> %TDDFT NROOTS 25 
    7376 | 4> DOSOC TRUE 
    7377 | 5> TDA FALSE 
    7378 | 6> END 
    7379 | 7> 
    7380 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    7381 | 9> END 
    7382 | 10> 
    7383 | 11> %maxcore 2000 
    7384 | 12> 
    7385 | 13> %pal 
    7386 | 14> nprocs 12 
    7387 | 15> end 
    7388 | 16> 
    7389 | 17> * xyz 0 1 
    7390 | 18> 83 2.087667 -0.000006 0.240438 
    7391 | 19> 7 -0.722927 -1.283564 -0.590160 
    7392 | 20> 7 0.780328 -2.841111 -0.865204 
    7393 | 21> 7 -0.722946 1.283803 -0.589769 
    7394 | 22> 7 0.780342 2.841352 -0.864592 
    7395 | 23> 6 0.591892 -1.549430 -0.473449 
    7396 | 24> 6 -1.368830 -2.404456 -1.056748 
    7397 | 25> 1 -2.442504 -2.422303 -1.213077 
    7398 | 26> 6 -0.441020 -3.379910 -1.230352 
    7399 | 27> 1 -0.562202 -4.401319 -1.569019 
    7400 | 28> 6 2.079684 -3.548714 -0.969445 
    7401 | 29> 6 2.827188 -3.432702 0.358577 
    7402 | 30> 1 3.152953 -2.404579 0.569640 
    7403 | 31> 1 2.197191 -3.772086 1.193434 
    7404 | 32> 1 3.735026 -4.052325 0.327173 
    7405 | 33> 6 2.880588 -2.941690 -2.121368 
    7406 | 34> 1 2.340868 -3.071433 -3.071403 
    7407 | 35> 1 3.044465 -1.864918 -1.959166 
    7408 | 36> 1 3.859185 -3.437304 -2.205090 
    7409 | 37> 6 1.833016 -5.030163 -1.247417 
    7410 | 38> 1 1.229672 -5.499777 -0.456228 
    7411 | 39> 1 1.341645 -5.192451 -2.217409 
    7412 | 40> 1 2.803010 -5.545025 -1.282487 
    7413 | 41> 6 0.591897 1.549559 -0.473190 
    7414 | 42> 6 -1.368876 2.404872 -1.055882 
    7415 | 43> 1 -2.442571 2.422814 -1.212066 
    7416 | 44> 6 -0.441043 3.380333 -1.229347 
    7417 | 45> 1 -0.562226 4.401842 -1.567709 
    7418 | 46> 6 2.079725 3.548932 -0.968696 
    7419 | 47> 6 2.827026 3.432959 0.359443 
    7420 | 48> 1 2.197012 3.772739 1.194130 
    7421 | 49> 1 3.152358 2.404767 0.570836 
    7422 | 50> 1 3.735079 4.052266 0.328044 
    7423 | 51> 6 2.880767 2.941894 -2.120510 
    7424 | 52> 1 3.044676 1.865128 -1.958307 
    7425 | 53> 1 2.341144 3.071607 -3.070602 
    7426 | 54> 1 3.859354 3.437545 -2.204129 
    7427 | 55> 6 1.833137 5.030376 -1.246780 
    7428 | 56> 1 1.341794 5.192600 -2.216798 
    7429 | 57> 1 1.229808 5.500099 -0.455645 
    7430 | 58> 1 2.803162 5.545180 -1.281858 
    7431 | 59> 6 -1.425573 -0.000240 1.564746 
    7432 | 60> 6 -1.454734 -1.191981 2.300664 
    7433 | 61> 1 -1.438611 -2.150559 1.772074 
    7434 | 62> 6 -1.498438 -1.196708 3.693008 
    7435 | 63> 1 -1.517218 -2.149726 4.231254 
    7436 | 64> 6 -1.516109 -0.000716 4.418659 
    7437 | 65> 6 -1.498565 1.195518 3.693405 
    7438 | 66> 1 -1.517446 2.148364 4.231954 
    7439 | 67> 6 -1.454858 1.191261 2.301058 
    7440 | 68> 1 -1.438835 2.150023 1.772805 
    7441 | 69> 6 -1.521565 -0.000961 5.920459 
    7442 | 70> 1 -0.493824 -0.000693 6.322221 
    7443 | 71> 1 -2.027515 0.889255 6.323092 
    7444 | 72> 1 -2.026951 -0.891632 6.322796 
    7445 | 73> 6 -2.978046 0.000118 -0.646992 
    7446 | 74> 6 -3.210226 0.000387 -2.035249 
    7447 | 75> 1 -2.355365 0.000545 -2.720246 
    7448 | 76> 6 -4.494468 0.000420 -2.568700 
    7449 | 77> 1 -4.631459 0.000599 -3.654844 
    7450 | 78> 6 -5.620878 0.000200 -1.732934 
    7451 | 79> 6 -5.402668 -0.000076 -0.353731 
    7452 | 80> 1 -6.262348 -0.000294 0.323388 
    7453 | 81> 6 -4.109548 -0.000107 0.174887 
    7454 | 82> 1 -3.976434 -0.000333 1.260187 
    7455 | 83> 6 -7.006606 0.000463 -2.311382 
    7456 | 84> 1 -7.177030 0.886959 -2.943501 
    7457 | 85> 1 -7.175919 -0.883630 -2.947122 
    7458 | 86> 1 -7.772077 -0.001572 -1.522490 
    7459 | 87> 5 -1.469006 0.000019 -0.051702 
    7460 | 88> * 
    7461 | 89> 
    7462  
    7463 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7464 the following data has been read: error, multiplicity, charge, n_basis, 
    7465 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    7466 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    7467 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    7468 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7469 an error occured while reading the ORCA output file 
    7470 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7471 last line read: 1 0 ( 0.00 , -1545.55 ) ( 0.00 , 
    7472 -3140.22 ) ( -0.00 , -0.05 ) 
    7473  
    7474 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7475 the following data has been read: error, multiplicity, charge, n_basis, 
    7476 scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken 
    7477 gross atomic population, Total nuclear charge, Mulliken gross atomic charge, 
    7478 Mayer's total valence, Mayer's bonded valence, Mayer's free valence 
    7479 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7480 INPUT FILE 
    7481  
    7482 ================================================================================ 
    7483 NAME = Bi_SOC.inp 
    7484 | 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X) 
    7485 | 2> 
    7486 | 3> %TDDFT NROOTS 25 
    7487 | 4> DOSOC TRUE 
    7488 | 5> TDA FALSE 
    7489 | 6> END 
    7490 | 7> 
    7491 | 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END 
    7492 | 9> END 
    7493 | 10> 
    7494 | 11> %maxcore 2000 
    7495 | 12> 
    7496 | 13> %pal 
    7497 | 14> nprocs 12 
    7498 | 15> end 
    7499 | 16> 
    7500 | 17> * xyz 0 1 
    7501 | 18> 83 2.087667 -0.000006 0.240438 
    7502 | 19> 7 -0.722927 -1.283564 -0.590160 
    7503 | 20> 7 0.780328 -2.841111 -0.865204 
    7504 | 21> 7 -0.722946 1.283803 -0.589769 
    7505 | 22> 7 0.780342 2.841352 -0.864592 
    7506 | 23> 6 0.591892 -1.549430 -0.473449 
    7507 | 24> 6 -1.368830 -2.404456 -1.056748 
    7508 | 25> 1 -2.442504 -2.422303 -1.213077 
    7509 | 26> 6 -0.441020 -3.379910 -1.230352 
    7510 | 27> 1 -0.562202 -4.401319 -1.569019 
    7511 | 28> 6 2.079684 -3.548714 -0.969445 
    7512 | 29> 6 2.827188 -3.432702 0.358577 
    7513 | 30> 1 3.152953 -2.404579 0.569640 
    7514 | 31> 1 2.197191 -3.772086 1.193434 
    7515 | 32> 1 3.735026 -4.052325 0.327173 
    7516 | 33> 6 2.880588 -2.941690 -2.121368 
    7517 | 34> 1 2.340868 -3.071433 -3.071403 
    7518 | 35> 1 3.044465 -1.864918 -1.959166 
    7519 | 36> 1 3.859185 -3.437304 -2.205090 
    7520 | 37> 6 1.833016 -5.030163 -1.247417 
    7521 | 38> 1 1.229672 -5.499777 -0.456228 
    7522 | 39> 1 1.341645 -5.192451 -2.217409 
    7523 | 40> 1 2.803010 -5.545025 -1.282487 
    7524 | 41> 6 0.591897 1.549559 -0.473190 
    7525 | 42> 6 -1.368876 2.404872 -1.055882 
    7526 | 43> 1 -2.442571 2.422814 -1.212066 
    7527 | 44> 6 -0.441043 3.380333 -1.229347 
    7528 | 45> 1 -0.562226 4.401842 -1.567709 
    7529 | 46> 6 2.079725 3.548932 -0.968696 
    7530 | 47> 6 2.827026 3.432959 0.359443 
    7531 | 48> 1 2.197012 3.772739 1.194130 
    7532 | 49> 1 3.152358 2.404767 0.570836 
    7533 | 50> 1 3.735079 4.052266 0.328044 
    7534 | 51> 6 2.880767 2.941894 -2.120510 
    7535 | 52> 1 3.044676 1.865128 -1.958307 
    7536 | 53> 1 2.341144 3.071607 -3.070602 
    7537 | 54> 1 3.859354 3.437545 -2.204129 
    7538 | 55> 6 1.833137 5.030376 -1.246780 
    7539 | 56> 1 1.341794 5.192600 -2.216798 
    7540 | 57> 1 1.229808 5.500099 -0.455645 
    7541 | 58> 1 2.803162 5.545180 -1.281858 
    7542 | 59> 6 -1.425573 -0.000240 1.564746 
    7543 | 60> 6 -1.454734 -1.191981 2.300664 
    7544 | 61> 1 -1.438611 -2.150559 1.772074 
    7545 | 62> 6 -1.498438 -1.196708 3.693008 
    7546 | 63> 1 -1.517218 -2.149726 4.231254 
    7547 | 64> 6 -1.516109 -0.000716 4.418659 
    7548 | 65> 6 -1.498565 1.195518 3.693405 
    7549 | 66> 1 -1.517446 2.148364 4.231954 
    7550 | 67> 6 -1.454858 1.191261 2.301058 
    7551 | 68> 1 -1.438835 2.150023 1.772805 
    7552 | 69> 6 -1.521565 -0.000961 5.920459 
    7553 | 70> 1 -0.493824 -0.000693 6.322221 
    7554 | 71> 1 -2.027515 0.889255 6.323092 
    7555 | 72> 1 -2.026951 -0.891632 6.322796 
    7556 | 73> 6 -2.978046 0.000118 -0.646992 
    7557 | 74> 6 -3.210226 0.000387 -2.035249 
    7558 | 75> 1 -2.355365 0.000545 -2.720246 
    7559 | 76> 6 -4.494468 0.000420 -2.568700 
    7560 | 77> 1 -4.631459 0.000599 -3.654844 
    7561 | 78> 6 -5.620878 0.000200 -1.732934 
    7562 | 79> 6 -5.402668 -0.000076 -0.353731 
    7563 | 80> 1 -6.262348 -0.000294 0.323388 
    7564 | 81> 6 -4.109548 -0.000107 0.174887 
    7565 | 82> 1 -3.976434 -0.000333 1.260187 
    7566 | 83> 6 -7.006606 0.000463 -2.311382 
    7567 | 84> 1 -7.177030 0.886959 -2.943501 
    7568 | 85> 1 -7.175919 -0.883630 -2.947122 
    7569 | 86> 1 -7.772077 -0.001572 -1.522490 
    7570 | 87> 5 -1.469006 0.000019 -0.051702 
    7571 | 88> * 
    7572 | 89> 
    75732378 
    75742379WARNING AaronTools.fileIO.FileReader.read_orca_out