Gaussian 16 GINC-CIBELES24 ALCAMI Optimization ametryn CONF2 gas EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 32 32 61 61 440 (5D, 7F) 6-311+G(d,p) 90 90 C1[X(C9H17N5S)] C1[X(C9H17N5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 210.19479999999993 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0431,2.7506,.0947;-1.9769,-1.7068,-.3246;2.5236,-1.4725,.3265;.2751,-1.6269,.0003;-1.0081,.3631,-.0949;1.3329,.4857,.1954;-3.3301,-1.1883,-.3715;-3.9136,-1.0131,1.0266;-4.1835,-2.1101,-1.2301;-.8746,-.9666,-.1306;1.3423,-.854,.1657;3.7959,-.7965,.4131;.1308,1.0114,.064;4.369,-.3991,-.9397;1.6629,3.2853,.3265;-3.2771,-.209,-.8485;-1.8422,-2.7026,-.2641;-4.9185,-.5917,.9775;-3.9778,-1.9697,1.5494;-3.2965,-.3384,1.6188;-3.7781,-2.2021,-2.2375;-5.1995,-1.7248,-1.3093;-4.2507,-3.1112,-.7962;3.6782,.0858,1.0411;4.4842,-1.4647,.9333;2.5012,-2.4725,.2281;3.7099,.3072,-1.4428;5.344,.0743,-.8189;4.497,-1.2672,-1.5871;1.6386,4.3733,.3559;2.2952,2.9637,-.497;2.0723,2.9107,1.261; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6478390/Gau-3958608.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6478390/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization ametryn CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 12 12 12 14 14 14 15 15 15 13 15 7 10 17 11 12 26 10 11 10 13 11 13 8 9 16 18 19 20 21 22 23 14 24 25 27 28 29 30 31 32 1.748 1.8028 1.4498 1.3418 1.0067 1.3431 1.4434 1.0051 1.3323 1.3281 1.3369 1.3201 1.34 1.3186 1.5251 1.5216 1.0906 1.0908 1.092 1.0894 1.0898 1.0895 1.0932 1.522 1.0893 1.0912 1.0892 1.0906 1.0904 1.0886 1.0869 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 13 7 7 10 11 11 12 10 10 11 2 2 2 8 8 9 7 7 7 18 18 19 7 7 7 21 21 22 2 2 4 3 3 4 3 3 3 14 14 24 1 1 5 12 12 12 27 27 28 1 1 1 30 30 31 1 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 10 17 17 12 26 26 11 13 13 8 9 16 9 16 16 18 19 20 19 20 20 21 22 23 22 23 23 4 5 5 4 6 6 14 24 25 24 25 25 5 6 6 27 28 29 28 29 29 30 31 32 31 32 32 101.7248 125.0367 118.728 115.276 124.5264 115.2702 119.4399 114.6625 113.9263 113.756 111.6199 108.9715 106.8537 111.8548 108.4461 108.9369 110.8259 111.15 110.6595 107.8049 107.8806 108.3974 111.3521 110.4751 111.426 108.0359 108.2051 107.1834 116.7265 118.0675 125.2034 116.9787 117.6431 125.376 113.6315 108.5811 107.323 109.9776 110.2523 106.8154 113.8824 119.0553 127.0624 110.6134 110.5775 111.3488 108.0949 108.2465 107.8419 106.1891 111.4257 111.3925 109.2186 109.2467 109.29 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 15 15 13 13 13 10 10 10 17 17 17 7 7 17 17 12 12 26 26 11 11 11 26 26 26 11 11 10 10 13 13 10 10 13 13 11 11 2 2 2 9 9 9 16 16 16 2 2 2 8 8 8 16 16 16 3 3 3 24 24 24 25 25 25 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 15 15 15 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 10 10 11 11 10 10 13 13 11 11 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 5 6 30 31 32 8 9 16 8 9 16 4 5 4 5 4 6 4 6 14 24 25 14 24 25 2 5 3 6 2 4 1 6 3 4 1 5 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 27 28 29 27 28 29 27 28 29 179.7818 -0.23 179.9775 61.1524 -61.1818 -82.9769 152.9898 35.4278 85.2597 -38.7735 -156.3356 174.2641 -6.289 5.6668 -174.8863 174.8938 -5.6234 5.0005 -175.5168 -80.6412 42.078 157.2002 88.8598 -148.421 -33.2988 178.82 -0.5827 178.8406 -0.5974 -178.2835 1.112 179.4248 -0.5622 -178.3707 1.0639 179.5772 -0.4363 178.118 -62.0183 58.4812 -59.488 60.3757 -179.1248 60.6692 -179.4671 -58.9676 -58.0694 -178.1236 62.8449 178.0364 57.9822 -61.0493 58.1666 -61.8876 179.081 62.3106 -177.9758 -58.0997 -59.6368 60.0768 179.9529 -177.1675 -57.4538 62.4222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 455 A 440 A 690 455 1138.2445197026 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 440 RedAO= T EigKep= 5.82D-06 NBF= 440 NBsUse= 440 1.00D-06 EigRej= -1.00D+00 NBFU= 440 Berny optimization. local minimum Step number 13 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00332 0.00370 0.00430 0.00437 0.00488 0.01085 0.01151 0.01645 0.02360 0.02437 0.02510 0.02553 0.02587 0.02722 0.04062 0.04199 0.04277 0.04630 0.05127 0.05456 0.05582 0.05644 0.05669 0.05695 0.05701 0.05729 0.06194 0.09718 0.09807 0.10307 0.12962 0.13309 0.15657 0.15778 0.15858 0.15977 0.15994 0.16000 0.16000 0.16000 0.16006 0.16021 0.16030 0.16066 0.16326 0.16870 0.17994 0.21651 0.21996 0.22131 0.22675 0.24965 0.24999 0.25001 0.25124 0.25985 0.26915 0.29589 0.30020 0.30292 0.31529 0.34468 0.34591 0.34680 0.34723 0.34740 0.34753 0.34786 0.34821 0.34846 0.34868 0.34883 0.34902 0.35014 0.35180 0.36285 0.38088 0.39050 0.42868 0.46623 0.48094 0.53131 0.55245 0.56322 0.57544 0.58605 0.59188 0.61952 0.63721 -7.80561658e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.34723 3.44918 2.76855 2.55663 1.90719 2.56091 2.75520 1.90507 2.54108 2.52996 2.54831 2.51727 2.55620 2.51253 2.89814 2.88929 2.06408 2.06726 2.06881 2.06218 2.06490 2.06398 2.07120 2.89327 2.06217 2.06566 2.06303 2.06761 2.06657 2.06165 2.05741 2.05750 1.77004 2.17909 2.07691 2.00836 2.16924 2.00699 2.08714 1.99914 1.98762 1.98460 1.94581 1.89718 1.85969 1.95818 1.89289 1.90725 1.92906 1.93051 1.92274 1.89043 1.89117 1.89901 1.93958 1.92454 1.93557 1.89285 1.89249 1.87705 2.03774 2.05859 2.18681 2.04233 2.05069 2.19012 1.97972 1.88607 1.86891 1.91933 1.93025 1.87583 1.98619 2.07895 2.21804 1.92038 1.92755 1.93817 1.89306 1.89402 1.88958 1.84631 1.93178 1.93127 1.92018 1.92045 1.91305 3.13624 -0.00571 3.14026 1.06085 -1.06346 -1.33478 2.78099 0.72746 1.58889 -0.57852 -2.63206 3.03447 -0.11677 0.10319 -3.04805 3.03235 -0.11907 0.10504 -3.04638 -1.34960 0.78316 2.79921 1.56851 -2.58191 -0.56587 3.12536 -0.00578 3.12698 -0.00391 -3.12168 0.00935 3.13730 -0.00391 -3.12234 0.00850 3.13773 -0.00427 3.09910 -1.09053 1.00963 -1.05146 1.04209 -3.14092 1.05690 -3.13273 -1.03257 -1.01459 -3.11412 1.09187 3.10854 1.00901 -1.06818 1.00849 -1.09104 3.11495 1.05497 -3.13886 -1.04237 -1.05920 1.03015 3.12665 -3.12826 -1.03891 1.05759 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00016 3.34723 3.44926 2.76856 2.55661 1.90719 2.56089 2.75520 1.90508 2.54107 2.52994 2.54831 2.51726 2.55622 2.51250 2.89813 2.88928 2.06409 2.06726 2.06882 2.06218 2.06491 2.06399 2.07121 2.89327 2.06217 2.06567 2.06303 2.06761 2.06658 2.06165 2.05740 2.05749 1.77002 2.17912 2.07688 2.00840 2.16925 2.00701 2.08710 1.99918 1.98766 1.98463 1.94582 1.89717 1.85970 1.95818 1.89289 1.90723 1.92906 1.93053 1.92277 1.89040 1.89115 1.89900 1.93961 1.92455 1.93560 1.89283 1.89247 1.87702 2.03776 2.05861 2.18676 2.04237 2.05069 2.19008 1.97973 1.88609 1.86890 1.91934 1.93025 1.87579 1.98620 2.07898 2.21801 1.92041 1.92755 1.93820 1.89303 1.89402 1.88956 1.84628 1.93175 1.93124 1.92020 1.92047 1.91309 3.13620 -0.00572 3.14027 1.06086 -1.06346 -1.33493 2.78084 0.72732 1.58894 -0.57847 -2.63199 3.03459 -0.11665 0.10313 -3.04811 3.03228 -0.11922 0.10506 -3.04643 -1.34954 0.78325 2.79927 1.56848 -2.58192 -0.56590 3.12542 -0.00573 3.12687 -0.00393 -3.12170 0.00934 3.13729 -0.00395 -3.12228 0.00848 3.13775 -0.00421 3.09910 -1.09054 1.00964 -1.05146 1.04208 -3.14092 1.05689 -3.13276 -1.03257 -1.01463 -3.11416 1.09184 3.10849 1.00896 -1.06822 1.00845 -1.09108 3.11492 1.05484 -3.13902 -1.04253 -1.05937 1.02996 3.12644 -3.12839 -1.03906 1.05742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.000337 0.000089 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.015618e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 12 12 12 14 14 14 15 15 15 13 15 7 10 17 11 12 26 10 11 10 13 11 13 8 9 16 18 19 20 21 22 23 14 24 25 27 28 29 30 31 32 1.7713 1.8252 1.4651 1.3529 1.0092 1.3552 1.458 1.0081 1.3447 1.3388 1.3485 1.3321 1.3527 1.3296 1.5336 1.5289 1.0923 1.0939 1.0948 1.0913 1.0927 1.0922 1.096 1.5311 1.0913 1.0931 1.0917 1.0941 1.0936 1.091 1.0887 1.0888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 13 7 7 10 11 11 12 10 10 11 2 2 2 8 8 9 7 7 7 18 18 19 7 7 7 21 21 22 2 2 4 3 3 4 3 3 3 14 14 24 1 1 5 12 12 12 27 27 28 1 1 1 30 30 31 1 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 10 17 17 12 26 26 11 13 13 8 9 16 9 16 16 18 19 20 19 20 20 21 22 23 22 23 23 4 5 5 4 6 6 14 24 25 24 25 25 5 6 6 27 28 29 28 29 29 30 31 32 31 32 32 101.4161 124.8528 118.9979 115.0707 124.2883 114.9923 119.5846 114.5421 113.8822 113.709 111.4865 108.7002 106.5526 112.1952 108.4547 109.2772 110.5269 110.6099 110.165 108.3134 108.356 108.8053 111.1298 110.2679 110.8999 108.4525 108.4315 107.5469 116.754 117.9486 125.2948 117.0169 117.496 125.4844 113.4295 108.0639 107.0804 109.9698 110.5954 107.4769 113.8005 119.115 127.0845 110.0297 110.4404 111.0491 108.4646 108.5194 108.2648 105.7859 110.6827 110.6538 110.0181 110.0334 109.61 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 15 15 13 13 13 10 10 10 17 17 17 7 7 17 17 12 12 26 26 11 11 11 26 26 26 11 11 10 10 13 13 10 10 13 13 11 11 2 2 2 9 9 9 16 16 16 2 2 2 8 8 8 16 16 16 3 3 3 24 24 24 25 25 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 15 15 15 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 10 10 11 11 10 10 13 13 11 11 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 5 6 30 31 32 8 9 16 8 9 16 4 5 4 5 4 6 4 6 14 24 25 14 24 25 2 5 3 6 2 4 1 6 3 4 1 5 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 27 28 29 27 28 29 27 28 179.6933 -0.327 179.9238 60.7824 -60.9318 -76.4774 159.3392 41.6802 91.0366 -33.1467 -150.8057 173.8624 -6.6907 5.9124 -174.6407 173.7408 -6.8224 6.0183 -174.5449 -77.3261 44.872 160.3829 89.8691 -147.9327 -32.4218 179.07 -0.3314 179.1627 -0.2238 -178.859 0.5359 179.7539 -0.2239 -178.8968 0.4871 179.7785 -0.2447 177.5654 -62.483 57.8477 -60.244 59.7076 -179.9617 60.5561 -179.4923 -59.1617 -58.1317 -178.4261 62.5593 178.1065 57.8121 -61.2025 57.7824 -62.512 178.4735 60.4452 -179.8435 -59.7233 -60.6879 59.0234 179.1436 -179.2362 -59.5249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0267730317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.19479999999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0431,2.7506,.0947;-1.9769,-1.7068,-.3246;2.5236,-1.4725,.3265;.2751,-1.6269,.0003;-1.0081,.3631,-.0949;1.3329,.4857,.1954;-3.3301,-1.1883,-.3715;-3.9136,-1.0131,1.0266;-4.1835,-2.1101,-1.2301;-.8746,-.9666,-.1306;1.3423,-.854,.1657;3.7959,-.7965,.4131;.1308,1.0115,.064;4.369,-.3991,-.9397;1.6629,3.2853,.3265;-3.277,-.209,-.8485;-1.8422,-2.7026,-.2641;-4.9185,-.5917,.9775;-3.9778,-1.9697,1.5494;-3.2965,-.3384,1.6188;-3.7781,-2.2021,-2.2375;-5.1995,-1.7248,-1.3093;-4.2507,-3.1112,-.7962;3.6782,.0858,1.0411;4.4842,-1.4647,.9333;2.5012,-2.4725,.2281;3.7099,.3072,-1.4428;5.344,.0743,-.8189;4.497,-1.2672,-1.5871;1.6386,4.3733,.3559;2.2952,2.9637,-.497;2.0723,2.9107,1.261; 0.000000 4.876793 0.000000 4.947320 4.553434 0.000000 4.390007 2.276775 2.277270 0.000000 2.582036 2.296925 4.002520 2.369796 0.000000 2.652002 4.004028 2.295543 2.370644 2.362112 0.000000 5.151285 1.449829 5.902005 3.650763 2.806225 4.986662 0.000000 5.478531 2.461164 6.491408 4.356056 3.404946 5.519306 1.525104 0.000000 6.521042 2.419028 6.914862 4.650473 4.181969 6.261079 1.521615 2.523685 0.000000 3.815659 1.341848 3.465983 1.332329 1.336872 2.662440 2.477162 3.252152 3.669498 0.000000 3.862254 3.461975 1.343077 1.328058 2.659666 1.340014 4.715063 5.328329 5.836212 2.239529 0.000000 5.236530 5.890588 1.443378 3.640906 4.968070 2.785321 7.179785 7.736923 8.252136 4.705205 2.466719 0.000000 1.748041 3.461556 3.458957 2.643056 1.320123 1.318585 4.123864 4.624130 5.480188 2.227432 2.226631 4.101667 0.000000 5.518778 6.508385 2.482135 4.376149 5.496160 3.359950 7.760218 8.534878 8.726804 5.335932 3.254138 1.521993 4.578129 0.000000 1.802830 6.212348 4.835052 5.114898 3.981336 2.822061 6.740180 7.075586 8.106436 4.972600 4.154790 4.606363 2.754387 4.743555 0.000000 4.484038 2.051371 6.051836 3.917750 2.458301 4.777422 1.090551 2.137232 2.140478 2.619316 4.773183 7.208605 3.733046 7.648932 6.163902 0.000000 5.753434 1.006724 4.574043 2.389541 3.181655 4.522966 2.125699 2.968309 2.601202 1.991893 3.707181 5.989997 4.218342 6.658885 6.963428 2.935735 0.000000 5.976588 3.404628 7.522281 5.385203 4.165697 6.391596 2.167678 1.090841 2.778327 4.209675 6.318707 8.735119 5.375896 9.485267 7.666170 2.484943 3.932074 0.000000 6.315026 2.754006 6.634111 4.539278 4.118913 6.005524 2.172639 1.092047 2.790659 3.668617 5.609269 7.943513 5.289134 8.850538 7.805714 3.056354 2.896017 1.763806 0.000000 4.738117 2.718551 6.068796 4.127551 2.943824 4.912941 2.164475 1.089355 3.470172 3.053009 4.888414 7.208812 3.998302 8.081471 6.276769 2.470787 3.354078 1.762479 1.769227 0.000000 6.627104 2.673757 6.842387 4.665540 4.341008 6.266250 2.170398 3.476596 1.089836 3.794166 5.814807 8.146648 5.559142 8.444523 8.141931 2.480589 2.809409 3.772304 3.799325 4.310102 0.000000 6.970539 3.369737 7.898516 5.629962 4.837584 7.058538 2.159198 2.759814 1.089506 4.546301 6.762404 9.205822 6.147007 9.666978 8.652744 2.491187 3.649735 2.567500 3.118457 3.757304 1.763527 0.000000 7.270318 2.713821 7.059534 4.829138 4.803873 6.715456 2.173836 2.799672 1.093159 4.054642 6.107570 8.459831 6.077329 9.037408 8.783311 3.061645 2.500229 3.152731 2.622839 3.798828 1.768375 1.756627 0.000000 4.673869 6.087621 2.066874 3.949382 4.830020 2.525011 7.261880 7.670928 8.472741 4.817567 2.665664 1.089318 3.794153 2.153126 3.848281 7.213395 6.320846 8.623628 7.943474 7.011495 8.460534 9.360399 8.744371 0.000000 6.242409 6.586861 2.052318 4.314264 5.879042 3.778748 7.927250 8.410382 8.956884 5.486058 3.291390 1.091202 5.083155 2.158003 5.557901 8.061506 6.556564 9.443221 8.499416 7.891623 8.880481 9.943388 9.055382 1.750734 0.000000 5.811320 4.576638 1.005060 2.392151 4.523311 3.180696 6.001051 6.626957 6.851530 3.713864 1.991604 2.125919 4.217046 3.025126 5.819345 6.298473 4.377220 7.690972 6.631472 6.332616 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7.947041 6.892429 2.940958 2.344679 0.000000 4.673397 6.102521 2.767989 4.162058 4.841010 2.824271 7.244738 8.005628 8.299655 4.886293 3.043899 2.163545 3.872101 1.091707 3.975524 6.999594 6.404068 8.891136 8.440874 7.484108 8.037191 9.175576 8.713924 2.502331 3.072396 3.460910 0.000000 6.041013 7.563605 3.434867 5.417821 6.376410 4.124064 8.789876 9.441417 9.853566 6.339007 4.219340 2.170552 5.331942 1.094130 4.959713 8.638204 7.750860 10.376686 9.769139 8.864109 9.625164 10.771858 10.164248 2.499148 2.512639 3.993656 1.773574 0.000000 6.274065 6.627997 2.778913 4.535276 5.918578 4.014496 7.943178 8.785026 8.807799 5.574964 3.631805 2.177794 5.172114 1.093583 5.672785 7.883713 6.664528 9.754312 9.048403 8.391583 8.464173 9.785487 9.054302 3.075861 2.528175 2.988002 1.773741 1.772863 0.000000 2.367513 7.164336 5.957537 6.214418 4.865844 3.932039 7.549983 7.668885 8.979695 5.970093 5.280863 5.637718 3.725047 5.625609 1.090978 6.945994 7.967435 8.152237 8.420855 6.764653 9.112526 9.435897 9.657985 4.851434 6.572691 6.947729 4.865727 5.738789 6.594177 0.000000 2.433210 6.375631 4.542914 5.072865 4.247037 2.757431 7.039654 7.441305 8.382161 5.094322 4.012771 4.161422 2.980086 3.931093 1.088733 6.511897 7.063837 8.092338 8.123864 6.658338 8.360969 8.998592 9.009366 3.577522 5.163050 5.512763 3.099635 4.134949 4.851658 1.785712 0.000000 2.432860 6.381157 4.538986 5.074241 4.244957 2.763589 7.012393 7.058351 8.479509 5.094981 4.015224 4.212633 2.981025 4.582897 1.088782 6.646275 7.048437 7.725428 7.626591 6.120241 8.675569 9.078198 8.987518 3.308205 5.068116 5.536705 4.062704 4.774591 5.605621 1.785920 1.779454 0.000000 C9H17N5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.19479999999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7904,2.7309,.1706;2.4065,-1.0135,.148;-2.0167,-2.0663,-.5061;.2049,-1.5791,-.1831;.8522,.702,.1324;-1.4457,.1529,-.1773;3.5559,-.1108,.2501;3.921,.4901,-1.1129;4.7238,-.8731,.8767;1.1193,-.6155,.0256;-1.0557,-1.1384,-.2781;-3.4471,-1.7841,-.5074;-.4413,1.0007,.0231;-4.041,-1.6429,.8967;-2.6038,2.7525,-.035;3.2559,.7008,.9166;2.5688,-1.9949,-.0228;4.7525,1.1937,-1.0115;4.2194,-.2965,-1.8134;3.0662,1.0259,-1.5289;4.4555,-1.2651,1.8608;5.5877,-.2147,.9907;5.0292,-1.712,.241;-3.6105,-.8667,-1.0752;-3.9343,-2.5978,-1.051;-1.698,-3.0226,-.4889;-3.5575,-.8197,1.4261;-5.1137,-1.4351,.8387;-3.9003,-2.5593,1.4767;-2.8993,3.7995,.046;-3.0864,2.1675,.7463;-2.8844,2.3602,-1.0112; 0.7337208 0.3208162 0.2369421 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 451 451 451 451 451 MxSgAt= 32 MxSgA2= 32. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 440 RedAO= T EigKep= 6.76D-06 NBF= 440 NBsUse= 440 1.00D-06 EigRej= -1.00D+00 NBFU= 440 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 451 451 451 451 451 MxSgAt= 32 MxSgA2= 32. 1 -3.45881026e-01 -8.26881737e-01 -9.42250905e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007935813 0.009248823 -0.000732679 -0.003186832 -0.006311676 -0.001626578 0.004241760 -0.006307338 0.001664083 0.001179234 -0.011846837 -0.000141461 -0.011145083 0.004377097 -0.001118185 0.010333661 0.005684360 0.001387131 -0.005069119 0.002410484 -0.001855993 -0.001405288 0.001681643 0.004133844 -0.002794265 -0.001777348 -0.002704332 -0.001881819 -0.001050123 -0.000169067 0.000918365 -0.001321176 0.000001594 0.006309232 0.001785387 0.003409210 0.000706449 0.004429542 0.000256746 0.001574059 0.001620491 -0.003334909 0.006929888 0.003240653 0.000923152 0.000686422 0.000789017 -0.000233126 0.000659773 -0.002342149 0.000044594 -0.002008269 0.000911964 -0.000563063 0.000375310 -0.002131740 0.000387519 0.001602270 0.000994682 0.000520996 0.001253689 -0.000074148 -0.001637703 -0.001939940 0.000939445 0.000128671 0.000479678 -0.001762443 0.001238284 -0.000851085 0.001253684 0.000565466 0.001104076 -0.001398938 0.000637921 -0.000393111 -0.002697432 -0.000309651 -0.001799245 0.001019517 -0.000484321 0.002153501 0.001207268 0.000581232 -0.000040411 -0.002130219 -0.001022027 -0.000746894 0.002016951 -0.000023710 0.000503035 -0.001194864 -0.001345446 0.000186771 -0.001264575 0.001421806 0.011846837 0.003226134 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1025.42618113655 -1025.42618190477 -0.000000768218 -1025.42618190645 -0.000000001675 -1025.42618191427 -0.000000007826 -1025.42618191490 -0.000000000627 -1025.42618191496 -0.000000000060 -1025.42618191499 -0.000000000030 -1025.42618191 7 1.022118855904e+03 -4.668702126657e+03 1.489997974405e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415154681 LenY= 1414947201 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16641.700S Fri Sep 6 21:07:19 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S N N N N N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.111523 -0.149744 -0.249602 -0.202956 -0.060812 -0.109674 -0.114175 -0.345322 -0.496040 -0.007300 0.135247 -0.131751 0.008541 -0.387391 -0.633389 0.179308 0.277494 0.134209 0.135349 0.156631 0.145695 0.144389 0.134719 0.163129 0.139493 0.282509 0.150431 0.135364 0.134879 0.174896 0.183047 0.184348 -0.00000 -88.85131 -14.33770 -14.33333 -14.29944 -14.29672 -14.29653 -10.27904 -10.27714 -10.26891 -10.21336 -10.21149 -10.19230 -10.16907 -10.16456 -10.15748 -7.93763 -5.90152 -5.89731 -5.89185 -1.02984 -0.96771 -0.93676 -0.88406 -0.86711 -0.78860 -0.78202 -0.75810 -0.69603 -0.68800 -0.66748 -0.62703 -0.61824 -0.60649 -0.55309 -0.53733 -0.50731 -0.48048 -0.47236 -0.45646 -0.45190 -0.44398 -0.43917 -0.42784 -0.42415 -0.41014 -0.39879 -0.39317 -0.38666 -0.38199 -0.37014 -0.36440 -0.35823 -0.35040 -0.34504 -0.33862 -0.32966 -0.26758 -0.26382 -0.24470 -0.23977 -0.23216 -0.02106 -0.00542 0.00183 0.00328 0.00899 0.02291 0.02380 0.02491 0.03080 0.03405 0.04307 0.04927 0.05448 0.05524 0.06188 0.06245 0.06594 0.06947 0.07440 0.07775 0.08002 0.08446 0.08630 0.09299 0.10068 0.10206 0.10935 0.11062 0.11565 0.11901 0.12093 0.12333 0.12794 0.13550 0.13711 0.14036 0.14507 0.15164 0.16037 0.16657 0.16895 0.17095 0.17295 0.17884 0.18263 0.18583 0.19170 0.19574 0.19743 0.20041 0.20763 0.21491 0.21643 0.22184 0.22551 0.22837 0.23090 0.23192 0.24016 0.24054 0.24663 0.25191 0.25485 0.25913 0.26001 0.26861 0.27127 0.27315 0.27774 0.28279 0.28533 0.28795 0.29466 0.30556 0.30989 0.31164 0.31852 0.31924 0.32256 0.32975 0.33740 0.34025 0.35134 0.35720 0.36042 0.36538 0.37033 0.37874 0.37988 0.38409 0.39157 0.40428 0.41065 0.41443 0.42421 0.42969 0.43539 0.45814 0.46537 0.47310 0.47647 0.48482 0.49890 0.50934 0.51723 0.52163 0.54225 0.54760 0.55586 0.57254 0.57756 0.58564 0.59044 0.59726 0.61005 0.61273 0.62920 0.64035 0.64079 0.64600 0.65689 0.66374 0.66830 0.68097 0.68502 0.68911 0.69139 0.69741 0.70723 0.71323 0.72083 0.72715 0.73271 0.73883 0.75026 0.75158 0.76126 0.78429 0.78880 0.79680 0.81073 0.81590 0.82540 0.83002 0.84345 0.85288 0.85891 0.87462 0.88099 0.89463 0.90685 0.91135 0.91859 0.92823 0.93657 0.94679 0.96201 0.96536 0.97296 0.99628 1.00190 1.01189 1.01813 1.02954 1.04381 1.06463 1.08037 1.08552 1.11552 1.12076 1.12954 1.14064 1.15172 1.17002 1.18115 1.19638 1.20606 1.21626 1.24378 1.27559 1.28271 1.30354 1.32316 1.35433 1.35662 1.38027 1.39147 1.40436 1.41150 1.42536 1.42742 1.45060 1.45581 1.45948 1.46361 1.47588 1.48319 1.53654 1.54296 1.54718 1.55006 1.55344 1.57348 1.57758 1.58088 1.59152 1.59991 1.61017 1.61696 1.62270 1.63045 1.64387 1.65194 1.66007 1.66999 1.67530 1.68066 1.69117 1.70082 1.71582 1.74040 1.74857 1.74976 1.76514 1.77367 1.78571 1.79177 1.80237 1.80785 1.82142 1.82248 1.84098 1.86601 1.90358 1.92287 1.93204 1.93617 1.94836 1.96273 1.97851 2.00671 2.02403 2.03602 2.04467 2.05035 2.09572 2.10093 2.11100 2.13217 2.13594 2.14244 2.16997 2.18004 2.18285 2.19450 2.20783 2.24836 2.25287 2.27508 2.31106 2.31703 2.33406 2.34829 2.36103 2.37659 2.39911 2.42429 2.44855 2.45969 2.46026 2.46613 2.47207 2.48865 2.50426 2.51647 2.52218 2.52642 2.53347 2.54159 2.54759 2.55425 2.56147 2.57118 2.58014 2.59849 2.60678 2.61037 2.62802 2.64270 2.64830 2.65757 2.68603 2.69835 2.70785 2.71117 2.72246 2.72880 2.73422 2.76557 2.78450 2.80291 2.81009 2.82727 2.84598 2.84783 2.86150 2.87317 2.88466 2.89800 2.91783 2.93458 2.94299 2.95750 2.96615 2.97797 2.99035 3.02941 3.05398 3.15771 3.19078 3.21168 3.26677 3.32907 3.33574 3.35950 3.46868 3.52407 3.59975 3.64453 3.65762 3.67591 3.71791 3.73466 3.75646 3.77041 3.78945 3.79797 3.80108 3.82216 3.83612 3.84333 3.85368 3.94143 3.94891 3.96821 3.97458 3.97981 4.11151 4.21772 4.30728 4.33884 4.46803 4.48986 4.78472 4.82910 4.87114 4.88394 5.14232 5.30065 5.30787 7.97842 17.32309 17.49739 17.53537 23.79988 23.82171 23.86546 23.89473 23.90968 23.92473 23.96778 23.97360 23.97869 35.50662 35.64535 35.65856 35.75147 35.75600 189.14956 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S N N N N N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.127905 -0.177643 -0.252254 -0.184395 -0.045365 -0.102315 -0.131920 -0.347502 -0.497620 0.000952 0.145826 -0.142246 0.006555 -0.385085 -0.628704 0.173554 0.279651 0.133573 0.136419 0.162015 0.147016 0.147412 0.136665 0.162744 0.141368 0.280228 0.152321 0.135954 0.135545 0.175003 0.183969 0.186183 -0.00000 -3.39355943e-01 -8.25258967e-01 -8.94204321e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8626 -2.0976 -0.2273 2.2794 -81.3521 -95.4521 -101.8266 -1.3746 1.3968 0.2685 11.5248 -2.5751 -8.9496 -1.3746 1.3968 0.2685 3.3099 -21.3141 -0.0575 -27.2443 -10.7930 -0.7841 -1.3337 -2.2474 -4.3592 -1.1290 -4214.9252 -1666.5372 -331.6070 13.3492 41.3278 -18.8925 15.9954 11.8252 -2.3340 -934.0204 -805.0247 -364.6193 20.4679 8.5911 -2.0771 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1025.4261819 5.486E-9 7.964E-6 7.0561806,-0.5237244,-6.5324562,3.6601119,1.5420889,0.8355509 C01 [X(C9H17N5S1)] 0.5684924 -0.6934315 0.0134159 -0.000017034 -0.000000926 -0.000002938 0.000010532 0.000008192 0.000000601 -0.000010740 0.000014066 0.000007403 0.000003758 0.000024374 -0.000001404 0.000016267 -0.000003175 0.000002057 -0.000020104 0.000003336 0.000002741 -0.000003655 -0.000004855 0.000006980 0.000007663 -0.000002247 -0.000012121 0.000011205 0.000010835 0.000005184 -0.000015541 -0.000016520 0.000002374 0.000012270 -0.000030905 -0.000010607 -0.000007217 -0.000003874 -0.000011582 0.000010869 0.000016216 -0.000000771 -0.000007244 -0.000006723 0.000009467 0.000017932 -0.000000766 0.000003420 -0.000001478 0.000004880 -0.000003899 -0.000004575 -0.000004491 -0.000000182 -0.000003984 0.000002130 0.000001889 -0.000002463 -0.000001952 0.000004686 -0.000001305 0.000002572 0.000004084 -0.000002117 -0.000002602 -0.000005068 -0.000004951 -0.000001282 -0.000001899 -0.000003482 -0.000005943 0.000000077 0.000004085 0.000001273 0.000005396 0.000004154 -0.000002015 0.000004092 0.000004473 -0.000004897 0.000001083 0.000000926 0.000003958 -0.000004454 0.000003383 0.000003891 -0.000001784 0.000003313 -0.000001640 -0.000003614 -0.000002793 0.000000502 -0.000000502 -0.000000749 -0.000000656 -0.000002584 -0.000001400 -0.000000756 0.000001874 210.19479999999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0453,2.7631,.1214;-1.9874,-1.7334,-.3794;2.5458,-1.5053,.3267;.2813,-1.66,-.0268;-1.0122,.3501,-.1207;1.3438,.47,.216;-3.3523,-1.2034,-.4281;-3.8857,-.8955,.9764;-4.2384,-2.1992,-1.1769;-.8768,-.9909,-.1659;1.3539,-.8816,.1629;3.8281,-.8167,.413;.134,1.0017,.0693;4.3601,-.3484,-.9442;1.6791,3.2938,.3973;-3.3035,-.2692,-.9919;-1.852,-2.7318,-.321;-4.8881,-.461,.9194;-3.9406,-1.8093,1.5767;-3.2304,-.1828,1.4798;-3.8613,-2.3805,-2.1864;-5.2583,-1.8157,-1.2526;-4.2842,-3.1575,-.6469;3.7092,.0375,1.0816;4.5322,-1.5072,.8845;2.5253,-2.5045,.1951;3.6566,.3507,-1.4005;5.3225,.1578,-.8233;4.5003,-1.1935,-1.6239;1.651,4.3836,.4403;2.3172,2.9695,-.4231;2.0587,2.8932,1.3359; Gaussian 16 GINC-CIBELES24 ALCAMI Optimization ametryn CONF2 gas EM64L-G16RevC.01 90 C1[X(C9H17N5S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.19479999999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0453,2.7631,.1214;-1.9874,-1.7334,-.3794;2.5458,-1.5053,.3267;.2813,-1.66,-.0268;-1.0122,.3501,-.1207;1.3438,.47,.216;-3.3523,-1.2034,-.4281;-3.8857,-.8955,.9764;-4.2384,-2.1992,-1.1769;-.8768,-.9909,-.1659;1.3539,-.8816,.1629;3.8281,-.8167,.413;.134,1.0017,.0693;4.3601,-.3484,-.9442;1.6791,3.2938,.3973;-3.3035,-.2692,-.9919;-1.852,-2.7318,-.321;-4.8881,-.461,.9194;-3.9406,-1.8093,1.5767;-3.2304,-.1828,1.4798;-3.8613,-2.3805,-2.1864;-5.2583,-1.8157,-1.2526;-4.2842,-3.1575,-.6469;3.7092,.0375,1.0816;4.5322,-1.5072,.8845;2.5253,-2.5045,.1951;3.6566,.3507,-1.4005;5.3225,.1578,-.8233;4.5003,-1.1935,-1.6239;1.651,4.3836,.4403;2.3172,2.9695,-.4231;2.0587,2.8932,1.3359; Optimization ametryn CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 12 12 12 14 14 14 15 15 15 13 15 7 10 17 11 12 26 10 11 10 13 11 13 8 9 16 18 19 20 21 22 23 14 24 25 27 28 29 30 31 32 1.7713 1.8252 1.4651 1.3529 1.0092 1.3552 1.458 1.0081 1.3447 1.3388 1.3485 1.3321 1.3527 1.3296 1.5336 1.5289 1.0923 1.0939 1.0948 1.0913 1.0927 1.0922 1.096 1.5311 1.0913 1.0931 1.0917 1.0941 1.0936 1.091 1.0887 1.0888 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 13 7 7 10 11 11 12 10 10 11 2 2 2 8 8 9 7 7 7 18 18 19 7 7 7 21 21 22 2 2 4 3 3 4 3 3 3 14 14 24 1 1 5 12 12 12 27 27 28 1 1 1 30 30 31 1 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 10 17 17 12 26 26 11 13 13 8 9 16 9 16 16 18 19 20 19 20 20 21 22 23 22 23 23 4 5 5 4 6 6 14 24 25 24 25 25 5 6 6 27 28 29 28 29 29 30 31 32 31 32 32 101.4161 124.8528 118.9979 115.0707 124.2883 114.9923 119.5846 114.5421 113.8822 113.709 111.4865 108.7002 106.5526 112.1952 108.4547 109.2772 110.5269 110.6099 110.165 108.3134 108.356 108.8053 111.1298 110.2679 110.8999 108.4525 108.4315 107.5469 116.754 117.9486 125.2948 117.0169 117.496 125.4844 113.4295 108.0639 107.0804 109.9698 110.5954 107.4769 113.8005 119.115 127.0845 110.0297 110.4404 111.0491 108.4646 108.5194 108.2648 105.7859 110.6827 110.6538 110.0181 110.0334 109.61 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 15 15 13 13 13 10 10 10 17 17 17 7 7 17 17 12 12 26 26 11 11 11 26 26 26 11 11 10 10 13 13 10 10 13 13 11 11 2 2 2 9 9 9 16 16 16 2 2 2 8 8 8 16 16 16 3 3 3 24 24 24 25 25 25 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 15 15 15 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 10 10 11 11 10 10 13 13 11 11 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 5 6 30 31 32 8 9 16 8 9 16 4 5 4 5 4 6 4 6 14 24 25 14 24 25 2 5 3 6 2 4 1 6 3 4 1 5 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 27 28 29 27 28 29 27 28 29 179.6933 -0.327 179.9238 60.7824 -60.9318 -76.4774 159.3392 41.6802 91.0366 -33.1467 -150.8057 173.8624 -6.6907 5.9124 -174.6407 173.7408 -6.8224 6.0183 -174.5449 -77.3261 44.872 160.3829 89.8691 -147.9327 -32.4218 179.07 -0.3314 179.1627 -0.2238 -178.859 0.5359 179.7539 -0.2239 -178.8968 0.4871 179.7785 -0.2447 177.5654 -62.483 57.8477 -60.244 59.7076 -179.9617 60.5561 -179.4923 -59.1617 -58.1317 -178.4261 62.5593 178.1065 57.8121 -61.2025 57.7824 -62.512 178.4735 60.4452 -179.8435 -59.7233 -60.6879 59.0234 179.1436 -179.2362 -59.5249 60.5952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00156 0.00162 0.00272 0.00274 0.00332 0.00337 0.00408 0.00418 0.01174 0.01342 0.01557 0.01744 0.01883 0.02223 0.03973 0.04320 0.04404 0.04469 0.04498 0.04501 0.04582 0.04658 0.04858 0.04978 0.05107 0.05469 0.05545 0.05726 0.07598 0.07874 0.08431 0.10763 0.11251 0.11649 0.12096 0.12197 0.12466 0.12734 0.12767 0.13371 0.13487 0.13558 0.14328 0.14575 0.15103 0.16174 0.17114 0.18344 0.18640 0.19486 0.20066 0.20294 0.21432 0.22634 0.23260 0.24369 0.25126 0.26102 0.27909 0.28303 0.28574 0.29325 0.32517 0.32865 0.32956 0.33109 0.33217 0.33245 0.33409 0.33589 0.33615 0.33840 0.34115 0.34122 0.34240 0.34266 0.34821 0.35221 0.36017 0.37864 0.37926 0.38826 0.42013 0.46869 0.47250 0.50107 0.52294 0.53695 0.57230 0.61109 Angle between quadratic step and forces= 72.00 degrees. 1 2 0.00018644 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.34723 3.44918 2.76855 2.55663 1.90719 2.56091 2.75520 1.90507 2.54108 2.52996 2.54831 2.51727 2.55620 2.51253 2.89814 2.88929 2.06408 2.06726 2.06881 2.06218 2.06490 2.06398 2.07120 2.89327 2.06217 2.06566 2.06303 2.06761 2.06657 2.06165 2.05741 2.05750 1.77004 2.17909 2.07691 2.00836 2.16924 2.00699 2.08714 1.99914 1.98762 1.98460 1.94581 1.89718 1.85969 1.95818 1.89289 1.90725 1.92906 1.93051 1.92274 1.89043 1.89117 1.89901 1.93958 1.92454 1.93557 1.89285 1.89249 1.87705 2.03774 2.05859 2.18681 2.04233 2.05069 2.19012 1.97972 1.88607 1.86891 1.91933 1.93025 1.87583 1.98619 2.07895 2.21804 1.92038 1.92755 1.93817 1.89306 1.89402 1.88958 1.84631 1.93178 1.93127 1.92018 1.92045 1.91305 3.13624 -0.00571 3.14026 1.06085 -1.06346 -1.33478 2.78099 0.72746 1.58889 -0.57852 -2.63206 3.03447 -0.11677 0.10319 -3.04805 3.03235 -0.11907 0.10504 -3.04638 -1.34960 0.78316 2.79921 1.56851 -2.58191 -0.56587 3.12536 -0.00578 3.12698 -0.00391 -3.12168 0.00935 3.13730 -0.00391 -3.12234 0.00850 3.13773 -0.00427 3.09910 -1.09053 1.00963 -1.05146 1.04209 -3.14092 1.05690 -3.13273 -1.03257 -1.01459 -3.11412 1.09187 3.10854 1.00901 -1.06818 1.00849 -1.09104 3.11495 1.05497 -3.13886 -1.04237 -1.05920 1.03015 3.12665 -3.12826 -1.03891 1.05759 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 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-0.00030 -0.00038 0.00009 0.00001 0.00028 0.00034 0.00028 -0.00011 -0.00006 -0.00012 0.00006 0.00010 -0.00018 -0.00009 0.00002 -0.00002 -0.00005 -0.00008 0.00010 0.00001 0.00005 0.00008 -0.00001 -0.00002 -0.00000 -0.00000 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00015 -0.00018 -0.00019 -0.00021 -0.00025 -0.00026 -0.00014 -0.00018 -0.00019 -0.00000 0.00008 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00004 -0.00001 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00005 0.00002 -0.00004 0.00004 -0.00000 0.00001 -0.00008 0.00004 0.00004 0.00003 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00004 0.00004 -0.00003 -0.00003 -0.00002 0.00003 0.00002 0.00004 -0.00003 -0.00003 -0.00004 0.00002 0.00002 -0.00004 0.00005 -0.00001 -0.00004 0.00003 0.00003 -0.00001 0.00001 -0.00001 -0.00006 0.00000 0.00004 -0.00004 0.00005 0.00000 0.00004 -0.00005 -0.00000 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00004 -0.00005 -0.00003 0.00001 0.00002 0.00001 -0.00022 -0.00023 -0.00021 -0.00008 -0.00009 -0.00007 0.00012 0.00009 0.00000 -0.00004 -0.00030 -0.00038 0.00009 0.00001 0.00028 0.00034 0.00028 -0.00011 -0.00006 -0.00012 0.00006 0.00010 -0.00018 -0.00009 0.00002 -0.00002 -0.00005 -0.00008 0.00010 0.00001 0.00005 0.00008 -0.00001 -0.00002 -0.00000 -0.00000 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00015 -0.00018 -0.00019 -0.00021 -0.00025 -0.00026 -0.00014 -0.00018 -0.00019 3.34722 3.44926 2.76855 2.55661 1.90720 2.56090 2.75520 1.90508 2.54108 2.52992 2.54831 2.51727 2.55623 2.51250 2.89812 2.88929 2.06409 2.06727 2.06883 2.06219 2.06492 2.06400 2.07122 2.89326 2.06218 2.06568 2.06304 2.06762 2.06658 2.06165 2.05741 2.05750 1.77000 2.17911 2.07686 2.00841 2.16924 2.00700 2.08707 1.99918 1.98766 1.98463 1.94582 1.89717 1.85970 1.95818 1.89289 1.90723 1.92907 1.93054 1.92278 1.89039 1.89114 1.89899 1.93962 1.92456 1.93561 1.89282 1.89246 1.87701 2.03776 2.05861 2.18677 2.04238 2.05068 2.19008 1.97975 1.88610 1.86890 1.91934 1.93024 1.87577 1.98620 2.07899 2.21800 1.92043 1.92755 1.93821 1.89301 1.89402 1.88955 1.84628 1.93175 1.93124 1.92020 1.92047 1.91309 3.13619 -0.00573 3.14028 1.06087 -1.06345 -1.33500 2.78077 0.72725 1.58881 -0.57861 -2.63213 3.03460 -0.11669 0.10319 -3.04809 3.03205 -0.11945 0.10513 -3.04637 -1.34931 0.78350 2.79949 1.56840 -2.58198 -0.56599 3.12542 -0.00569 3.12680 -0.00400 -3.12166 0.00933 3.13725 -0.00399 -3.12224 0.00851 3.13778 -0.00419 3.09909 -1.09056 1.00963 -1.05146 1.04208 -3.14092 1.05688 -3.13277 -1.03258 -1.01462 -3.11415 1.09185 3.10850 1.00897 -1.06822 1.00845 -1.09107 3.11493 1.05482 -3.13904 -1.04256 -1.05941 1.02991 3.12639 -3.12840 -1.03908 1.05740 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.000585 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.275210e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 12 12 12 14 14 14 15 15 15 13 15 7 10 17 11 12 26 10 11 10 13 11 13 8 9 16 18 19 20 21 22 23 14 24 25 27 28 29 30 31 32 1.7713 1.8252 1.4651 1.3529 1.0092 1.3552 1.458 1.0081 1.3447 1.3388 1.3485 1.3321 1.3527 1.3296 1.5336 1.5289 1.0923 1.0939 1.0948 1.0913 1.0927 1.0922 1.096 1.5311 1.0913 1.0931 1.0917 1.0941 1.0936 1.091 1.0887 1.0888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 13 7 7 10 11 11 12 10 10 11 2 2 2 8 8 9 7 7 7 18 18 19 7 7 7 21 21 22 2 2 4 3 3 4 3 3 3 14 14 24 1 1 5 12 12 12 27 27 28 1 1 1 30 30 31 1 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 10 17 17 12 26 26 11 13 13 8 9 16 9 16 16 18 19 20 19 20 20 21 22 23 22 23 23 4 5 5 4 6 6 14 24 25 24 25 25 5 6 6 27 28 29 28 29 29 30 31 32 31 32 32 101.4161 124.8528 118.9979 115.0707 124.2883 114.9923 119.5846 114.5421 113.8822 113.709 111.4865 108.7002 106.5526 112.1952 108.4547 109.2772 110.5269 110.6099 110.165 108.3134 108.356 108.8053 111.1298 110.2679 110.8999 108.4525 108.4315 107.5469 116.754 117.9486 125.2948 117.0169 117.496 125.4844 113.4295 108.0639 107.0804 109.9698 110.5954 107.4769 113.8005 119.115 127.0845 110.0297 110.4404 111.0491 108.4646 108.5194 108.2648 105.7859 110.6827 110.6538 110.0181 110.0334 109.61 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 15 15 13 13 13 10 10 10 17 17 17 7 7 17 17 12 12 26 26 11 11 11 26 26 26 11 11 10 10 13 13 10 10 13 13 11 11 2 2 2 9 9 9 16 16 16 2 2 2 8 8 8 16 16 16 3 3 3 24 24 24 25 25 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 15 15 15 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 10 10 11 11 10 10 13 13 11 11 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 5 6 30 31 32 8 9 16 8 9 16 4 5 4 5 4 6 4 6 14 24 25 14 24 25 2 5 3 6 2 4 1 6 3 4 1 5 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 27 28 29 27 28 29 27 28 179.6933 -0.327 179.9238 60.7824 -60.9318 -76.4774 159.3392 41.6802 91.0366 -33.1467 -150.8057 173.8624 -6.6907 5.9124 -174.6407 173.7408 -6.8224 6.0183 -174.5449 -77.3261 44.872 160.3829 89.8691 -147.9327 -32.4218 179.07 -0.3314 179.1627 -0.2238 -178.859 0.5359 179.7539 -0.2239 -178.8968 0.4871 179.7785 -0.2447 177.5654 -62.483 57.8477 -60.244 59.7076 -179.9617 60.5561 -179.4923 -59.1617 -58.1317 -178.4261 62.5593 178.1065 57.8121 -61.2025 57.7824 -62.512 178.4735 60.4452 -179.8435 -59.7233 -60.6879 59.0234 179.1436 -179.2362 -59.5249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 455 A 440 A 440 690 455 61 61 1131.1861807995 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0270663657 0.000000 4.923561 0.000000 4.997542 4.593542 0.000000 4.437613 2.297048 2.297213 0.000000 2.610789 2.314946 4.037554 2.392083 0.000000 2.682712 4.038074 2.314932 2.392614 2.382882 0.000000 5.193439 1.465051 5.953914 3.684076 2.825637 5.026769 0.000000 5.372641 2.478781 6.493005 4.353728 3.318535 5.458079 1.533631 0.000000 6.625200 2.433189 6.983494 4.694835 4.245423 6.342413 1.528948 2.541908 0.000000 3.855689 1.352910 3.495958 1.344682 1.348510 2.685300 2.498428 3.219908 3.712560 0.000000 3.904309 3.490529 1.355175 1.338798 2.682486 1.352683 4.754090 5.302441 5.899642 2.257448 0.000000 5.282408 5.940363 1.457988 3.672124 5.007437 2.804714 7.239849 7.734800 8.337173 4.743576 2.487654 0.000000 1.771277 3.490365 3.488293 2.667494 1.332082 1.329573 4.155065 4.536580 5.560371 2.246649 2.245848 4.131739 0.000000 5.497704 6.521304 2.499008 4.381607 5.479685 3.333744 7.776806 8.484203 8.798560 5.333235 3.247625 1.531054 4.550804 0.000000 1.825227 6.270547 4.877236 5.164680 4.022063 2.849445 6.798677 6.989518 8.226163 5.020802 4.194630 4.638432 2.783649 4.717303 0.000000 4.588059 2.061845 6.122182 3.964340 2.528368 4.858220 1.092262 2.146066 2.152531 2.663047 4.837335 7.289235 3.815469 7.664128 6.281048 0.000000 5.801252 1.009241 4.611388 2.405463 3.200575 4.555545 2.144415 3.031790 2.590658 2.001521 3.732999 6.039024 4.246886 6.682740 7.020926 2.936231 0.000000 5.872282 3.423454 7.530248 5.390258 4.094172 6.340130 2.173777 1.093945 2.799655 4.189136 6.301691 8.738115 5.299357 9.434709 7.582810 2.490094 3.989125 0.000000 6.180535 2.765446 6.612829 4.518670 4.015046 5.913733 2.175442 1.094769 2.797060 3.618561 5.558052 7.917908 5.174668 8.797251 7.682137 3.062009 2.969006 1.774219 0.000000 4.546234 2.721485 6.036831 4.096808 2.786804 4.790238 2.167193 1.091259 3.484374 2.983431 4.820617 7.166757 3.835579 7.969849 6.112436 2.474332 3.411856 1.771850 1.777521 0.000000 6.807704 2.682430 6.937818 4.726925 4.454290 6.402303 2.176277 3.494171 1.092700 3.862735 5.913061 8.266142 5.700022 8.559442 8.340863 2.489071 2.764125 3.792664 3.807032 4.320780 0.000000 7.073130 3.386492 7.968402 5.675720 4.899153 7.139236 2.165082 2.774805 1.092213 4.589009 6.826246 9.291668 6.225960 9.734564 8.772556 2.506190 3.648319 2.586488 3.121156 3.774303 1.772690 0.000000 7.322032 2.715702 7.094197 4.844674 4.825580 6.751108 2.175910 2.812554 1.096030 4.066471 6.133835 8.509551 6.110045 9.094158 8.847098 3.069673 2.490624 3.176265 2.622954 3.805549 1.775553 1.765228 0.000000 4.737905 6.141796 2.074427 3.982542 4.882078 2.555731 7.326952 7.652766 8.559745 4.862634 2.690012 1.091252 3.838834 2.162446 3.897877 7.319246 6.368932 8.613250 7.885200 6.954509 8.592966 9.449834 8.780118 0.000000 6.306498 6.644817 2.063201 4.350214 5.932965 3.810841 7.998815 8.440656 9.036205 5.534201 3.318697 1.093102 5.128697 2.171734 5.606018 8.151786 6.611428 9.478269 8.506470 7.897250 8.980209 10.025808 9.099358 1.761300 0.000000 5.861914 4.614016 1.008120 2.407983 4.556584 3.200692 6.052114 6.655944 6.908289 3.741131 2.001803 2.143214 4.245960 3.051729 5.863276 6.354579 4.413500 7.723948 6.648416 6.337950 6.817325 7.947041 6.892429 2.940958 2.344679 0.000000 4.673397 6.102521 2.767989 4.162058 4.841010 2.824271 7.244738 8.005628 8.299655 4.886293 3.043899 2.163545 3.872101 1.091707 3.975524 6.999594 6.404068 8.891136 8.440874 7.484108 8.037191 9.175576 8.713924 2.502331 3.072396 3.460910 0.000000 6.041013 7.563605 3.434867 5.417821 6.376410 4.124064 8.789876 9.441417 9.853566 6.339007 4.219340 2.170552 5.331942 1.094130 4.959713 8.638204 7.750860 10.376686 9.769139 8.864109 9.625164 10.771858 10.164248 2.499148 2.512639 3.993656 1.773574 0.000000 6.274065 6.627997 2.778913 4.535276 5.918578 4.014496 7.943178 8.785026 8.807799 5.574964 3.631805 2.177794 5.172114 1.093583 5.672785 7.883713 6.664528 9.754312 9.048403 8.391583 8.464173 9.785487 9.054302 3.075861 2.528175 2.988002 1.773741 1.772863 0.000000 2.367513 7.164336 5.957537 6.214418 4.865844 3.932039 7.549983 7.668885 8.979695 5.970093 5.280863 5.637718 3.725047 5.625609 1.090978 6.945994 7.967435 8.152237 8.420855 6.764653 9.112526 9.435897 9.657985 4.851434 6.572691 6.947729 4.865727 5.738789 6.594177 0.000000 2.433210 6.375631 4.542914 5.072865 4.247037 2.757431 7.039654 7.441305 8.382161 5.094322 4.012771 4.161422 2.980086 3.931093 1.088733 6.511897 7.063837 8.092338 8.123864 6.658338 8.360969 8.998592 9.009366 3.577522 5.163050 5.512763 3.099635 4.134949 4.851658 1.785712 0.000000 2.432860 6.381157 4.538986 5.074241 4.244957 2.763589 7.012393 7.058351 8.479509 5.094981 4.015224 4.212633 2.981025 4.582897 1.088782 6.646275 7.048437 7.725428 7.626591 6.120241 8.675569 9.078198 8.987518 3.308205 5.068116 5.536705 4.062704 4.774591 5.605621 1.785920 1.779454 0.000000 C9H17N5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.19479999999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7904,2.7309,.1706;2.4065,-1.0135,.148;-2.0167,-2.0663,-.5061;.2049,-1.5791,-.1831;.8522,.702,.1324;-1.4457,.1529,-.1773;3.5559,-.1108,.2501;3.921,.4901,-1.1129;4.7238,-.8731,.8767;1.1193,-.6155,.0256;-1.0557,-1.1384,-.2781;-3.4471,-1.7841,-.5074;-.4413,1.0007,.0231;-4.041,-1.6429,.8967;-2.6038,2.7525,-.035;3.2559,.7008,.9166;2.5688,-1.9949,-.0228;4.7525,1.1937,-1.0115;4.2194,-.2965,-1.8134;3.0662,1.0259,-1.5289;4.4555,-1.2651,1.8608;5.5877,-.2147,.9907;5.0292,-1.712,.241;-3.6105,-.8667,-1.0752;-3.9343,-2.5978,-1.051;-1.698,-3.0226,-.4889;-3.5575,-.8197,1.4261;-5.1137,-1.4351,.8387;-3.9003,-2.5593,1.4767;-2.8993,3.7995,.046;-3.0864,2.1675,.7463;-2.8844,2.3602,-1.0112; 0.7337208 0.3208162 0.2369421 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 440 RedAO= T EigKep= 6.76D-06 NBF= 440 NBsUse= 440 1.00D-06 EigRej= -1.00D+00 NBFU= 440 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 451 451 451 451 451 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1025.42618191497 -1025.42618191 1 1.022118856823e+03 -4.668702133540e+03 1.489997980368e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415154681 LenY= 1414947201 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9908 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.16% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.34D-14 1.01D-09 XBig12= 1.95D+02 6.04D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.34D-14 1.01D-09 XBig12= 4.36D+01 8.47D-01. 96 vectors produced by pass 2 Test12= 2.34D-14 1.01D-09 XBig12= 4.63D-01 1.32D-01. 96 vectors produced by pass 3 Test12= 2.34D-14 1.01D-09 XBig12= 2.10D-03 4.76D-03. 96 vectors produced by pass 4 Test12= 2.34D-14 1.01D-09 XBig12= 5.04D-06 2.68D-04. 78 vectors produced by pass 5 Test12= 2.34D-14 1.01D-09 XBig12= 6.21D-09 7.19D-06. 23 vectors produced by pass 6 Test12= 2.34D-14 1.01D-09 XBig12= 7.44D-12 3.11D-07. 3 vectors produced by pass 7 Test12= 2.34D-14 1.01D-09 XBig12= 7.55D-15 8.02D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 584 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.591 -2.969 183.082 3.456 2.625 117.472 289.471 -3.254 273.456 10.645 9.787 176.377 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15179.600S Fri Sep 6 21:39:25 2024 -88.85131 -14.33770 -14.33333 -14.29944 -14.29672 -14.29653 -10.27904 -10.27714 -10.26891 -10.21336 -10.21149 -10.19230 -10.16907 -10.16456 -10.15748 -7.93763 -5.90152 -5.89731 -5.89185 -1.02984 -0.96771 -0.93676 -0.88406 -0.86711 -0.78860 -0.78202 -0.75810 -0.69603 -0.68800 -0.66748 -0.62703 -0.61824 -0.60649 -0.55309 -0.53733 -0.50731 -0.48048 -0.47236 -0.45646 -0.45190 -0.44398 -0.43917 -0.42784 -0.42415 -0.41014 -0.39879 -0.39317 -0.38666 -0.38199 -0.37014 -0.36440 -0.35823 -0.35040 -0.34504 -0.33862 -0.32966 -0.26758 -0.26382 -0.24470 -0.23977 -0.23216 -0.02106 -0.00542 0.00183 0.00328 0.00899 0.02291 0.02380 0.02491 0.03080 0.03405 0.04307 0.04927 0.05448 0.05524 0.06188 0.06245 0.06594 0.06947 0.07440 0.07775 0.08002 0.08446 0.08630 0.09299 0.10068 0.10206 0.10935 0.11062 0.11565 0.11901 0.12093 0.12333 0.12794 0.13550 0.13711 0.14036 0.14507 0.15164 0.16037 0.16657 0.16895 0.17095 0.17295 0.17884 0.18263 0.18583 0.19170 0.19574 0.19743 0.20041 0.20763 0.21491 0.21643 0.22184 0.22551 0.22837 0.23090 0.23192 0.24016 0.24054 0.24663 0.25191 0.25485 0.25913 0.26001 0.26861 0.27127 0.27315 0.27774 0.28279 0.28533 0.28795 0.29466 0.30556 0.30989 0.31164 0.31852 0.31924 0.32256 0.32975 0.33740 0.34025 0.35134 0.35720 0.36042 0.36538 0.37033 0.37874 0.37988 0.38409 0.39157 0.40428 0.41065 0.41443 0.42421 0.42969 0.43539 0.45814 0.46537 0.47310 0.47647 0.48482 0.49890 0.50934 0.51723 0.52163 0.54225 0.54760 0.55586 0.57254 0.57756 0.58564 0.59044 0.59726 0.61005 0.61273 0.62920 0.64035 0.64079 0.64600 0.65689 0.66374 0.66830 0.68097 0.68502 0.68911 0.69139 0.69741 0.70723 0.71323 0.72083 0.72715 0.73271 0.73883 0.75026 0.75158 0.76126 0.78429 0.78880 0.79680 0.81073 0.81590 0.82540 0.83002 0.84345 0.85288 0.85891 0.87462 0.88099 0.89463 0.90685 0.91135 0.91859 0.92823 0.93657 0.94679 0.96201 0.96536 0.97296 0.99628 1.00190 1.01189 1.01813 1.02954 1.04381 1.06463 1.08037 1.08552 1.11552 1.12076 1.12954 1.14064 1.15172 1.17002 1.18115 1.19638 1.20606 1.21626 1.24378 1.27559 1.28271 1.30354 1.32316 1.35433 1.35662 1.38027 1.39147 1.40436 1.41150 1.42536 1.42742 1.45060 1.45581 1.45948 1.46361 1.47588 1.48319 1.53654 1.54296 1.54718 1.55006 1.55344 1.57348 1.57758 1.58088 1.59152 1.59991 1.61017 1.61696 1.62270 1.63045 1.64387 1.65194 1.66007 1.66999 1.67530 1.68066 1.69117 1.70082 1.71582 1.74040 1.74857 1.74976 1.76514 1.77367 1.78571 1.79177 1.80237 1.80785 1.82142 1.82248 1.84098 1.86601 1.90358 1.92287 1.93204 1.93617 1.94836 1.96273 1.97851 2.00671 2.02403 2.03602 2.04467 2.05035 2.09572 2.10093 2.11100 2.13217 2.13594 2.14244 2.16997 2.18004 2.18285 2.19450 2.20783 2.24836 2.25287 2.27508 2.31106 2.31703 2.33406 2.34829 2.36103 2.37659 2.39911 2.42429 2.44855 2.45969 2.46026 2.46613 2.47207 2.48865 2.50426 2.51647 2.52218 2.52642 2.53347 2.54159 2.54759 2.55425 2.56147 2.57118 2.58014 2.59849 2.60678 2.61037 2.62802 2.64270 2.64830 2.65757 2.68603 2.69835 2.70785 2.71117 2.72246 2.72880 2.73422 2.76557 2.78450 2.80291 2.81009 2.82727 2.84598 2.84783 2.86150 2.87317 2.88466 2.89800 2.91783 2.93458 2.94299 2.95750 2.96615 2.97797 2.99035 3.02941 3.05398 3.15771 3.19078 3.21168 3.26677 3.32907 3.33574 3.35950 3.46868 3.52407 3.59975 3.64453 3.65762 3.67591 3.71791 3.73466 3.75646 3.77041 3.78945 3.79797 3.80108 3.82216 3.83612 3.84333 3.85368 3.94143 3.94891 3.96821 3.97458 3.97981 4.11151 4.21772 4.30728 4.33884 4.46803 4.48986 4.78472 4.82910 4.87114 4.88394 5.14232 5.30065 5.30787 7.97842 17.32309 17.49739 17.53537 23.79988 23.82171 23.86546 23.89473 23.90968 23.92473 23.96778 23.97360 23.97869 35.50662 35.64535 35.65856 35.75147 35.75600 189.14956 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S N N N N N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.127905 -0.177643 -0.252255 -0.184395 -0.045364 -0.102315 -0.131920 -0.347502 -0.497620 0.000952 0.145826 -0.142246 0.006555 -0.385085 -0.628704 0.173554 0.279651 0.133574 0.136420 0.162015 0.147016 0.147412 0.136665 0.162744 0.141368 0.280228 0.152321 0.135954 0.135545 0.175003 0.183969 0.186183 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S N N N N N C C C C C C C C C -0.127905 0.102008 0.027973 -0.184395 -0.045364 -0.102315 0.041633 0.084506 -0.066527 0.000952 0.145826 0.161867 0.006555 0.038735 -0.083549 0.00000 -3.39354083e-01 -8.25258669e-01 -8.94206725e-02 2.26591367e+02 -2.96935579e+00 1.83082014e+02 3.45627037e+00 2.62454449e+00 1.17471625e+02 -0.0017 0.0006 0.0013 0.7242 1.4896 3.1136 36.3727 43.7206 54.3446 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.3701 43.7182 54.3435 68.9440 85.5803 99.7011 137.5219 140.4864 170.2956 179.8808 183.7900 215.9875 241.9586 258.5802 265.7890 291.6308 320.2282 382.3393 420.1939 441.4561 451.6678 464.5554 488.0208 493.3165 548.5476 659.5783 672.0705 700.7684 708.3832 740.4748 805.2424 821.9436 857.6183 902.5288 940.6580 943.2793 961.0875 966.5431 979.0959 986.5552 1002.6131 1061.6139 1097.7983 1129.8841 1147.0070 1167.8413 1189.1065 1202.0811 1280.1252 1291.4686 1339.0988 1342.7957 1361.1106 1377.9300 1379.0997 1402.6207 1406.0403 1412.2014 1422.9437 1444.5002 1456.4402 1475.6327 1480.8590 1485.3868 1491.0118 1492.4552 1501.4511 1505.9169 1513.3041 1519.0420 1566.5285 1594.8096 1623.1480 3015.1317 3020.2354 3024.2207 3048.7794 3049.2862 3061.3526 3079.4169 3081.9849 3092.7557 3097.1335 3104.7546 3111.7475 3113.4412 3136.8335 3143.8187 3620.5574 3636.4293 3.4292 2.6918 3.1485 3.4349 3.9024 4.0579 1.9772 1.7980 2.4055 7.5160 5.3275 1.6356 1.0244 2.0438 1.1588 2.4487 2.8654 3.0197 4.5489 5.2284 2.8457 1.6913 1.2056 1.4526 4.8453 3.3205 10.8285 5.9819 6.2232 11.8090 1.3250 11.0352 2.4804 2.3698 2.0088 1.6581 1.8549 2.0973 1.1862 2.1643 2.4511 3.3421 2.1349 2.0139 2.0961 2.1612 1.9417 2.4957 7.2009 2.4208 1.2709 1.6427 1.3132 1.4946 1.3419 1.2866 1.3900 1.3014 1.2477 1.9484 1.0519 1.0577 1.1359 1.0734 1.0428 1.0662 1.1534 1.0699 1.0525 2.4519 5.7746 5.1062 3.6172 1.0395 1.0381 1.0357 1.0613 1.0306 1.0855 1.0992 1.1026 1.0969 1.0992 1.1022 1.1007 1.1039 1.1047 1.1077 1.0767 1.0770 0.0027 0.0030 0.0055 0.0096 0.0168 0.0238 0.0220 0.0209 0.0411 0.1433 0.1060 0.0450 0.0353 0.0805 0.0482 0.1227 0.1731 0.2601 0.4732 0.6003 0.3420 0.2151 0.1692 0.2083 0.8590 0.8511 2.8817 1.7308 1.8399 3.8149 0.5062 4.3925 1.0749 1.1373 1.0473 0.8693 1.0095 1.1544 0.6700 1.2411 1.4517 2.2193 1.5159 1.5148 1.6248 1.7367 1.6176 2.1247 6.9526 2.3789 1.3427 1.7451 1.4334 1.6720 1.5038 1.4913 1.6191 1.5291 1.4884 2.3953 1.3147 1.3569 1.4676 1.3954 1.3659 1.3993 1.5320 1.4296 1.4201 3.3334 8.3493 7.6519 5.6149 5.5678 5.5794 5.5808 5.8124 5.6460 5.9939 6.1413 6.1704 6.1819 6.2124 6.2597 6.2797 6.3048 6.4043 6.4504 8.3154 8.3909 2.8388 0.0376 1.1055 0.7066 2.0171 1.4005 1.4468 0.7152 1.7993 0.0356 0.9512 1.6684 0.0921 1.3136 0.4625 0.5949 2.5482 1.5155 1.5448 14.3401 7.2026 14.7636 125.6716 19.2560 8.6459 11.7662 0.8647 5.3397 2.8252 0.2507 13.8759 27.1298 1.3731 4.4082 16.6012 24.4729 9.7647 0.7030 3.0909 11.5741 22.8374 6.7283 9.7070 13.7883 23.2391 2.0060 2.8647 99.7663 29.5529 115.2661 15.2030 149.7433 12.1839 81.8072 150.1113 35.0465 118.0378 45.7307 17.9265 198.5121 10.8764 23.9586 21.2096 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1025.4261819 3.965E-9 7.952E-6 0.2682143 0.2852912 -1025.1408907 -1025.1399465 -1025.2037453 7.0561819,-0.5237343,-6.5324476,3.6601099,1.5420877,0.8355486 C01 [X(C9H17N5S1)] 0.5684906 -0.6934318 0.0134161 0.1107656 0.1114592 0.0398917 -0.0958367 -0.7592627 -0.0456785 0.0266197 -0.0131763 -0.1081466 -1.6582752 -0.5441233 -0.0734158 -0.759819 -0.6270526 -0.1601111 -0.3564832 -0.2611176 -0.4970619 -1.6498969 0.3088699 0.0094011 0.5421449 -0.5044661 0.1128683 -0.2635481 0.1823997 -0.4711914 -2.1353259 -0.0877876 -0.1407562 -0.114286 -0.7943874 -0.0303559 -0.2551277 -0.0303468 -0.3322939 -1.2171169 -0.4938203 -0.1105292 -0.8500957 -1.7561931 -0.1561227 -0.1544394 -0.1195091 -0.2392451 -1.2610808 0.4818929 -0.0670722 0.6217292 -1.5815521 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0.000016099 -0.000000817 -0.000007247 -0.000006720 0.000009472 0.000017944 -0.000000787 0.000003416 -0.000001477 0.000004883 -0.000003899 -0.000004582 -0.000004516 -0.000000178 -0.000003995 0.000002134 0.000001886 -0.000002464 -0.000001955 0.000004686 -0.000001310 0.000002567 0.000004078 -0.000002115 -0.000002600 -0.000005065 -0.000004952 -0.000001279 -0.000001898 -0.000003481 -0.000005938 0.000000077 0.000004082 0.000001271 0.000005398 0.000004158 -0.000002023 0.000004099 0.000004473 -0.000004932 0.000001080 0.000000925 0.000003957 -0.000004454 0.000003376 0.000003887 -0.000001784 0.000003314 -0.000001646 -0.000003617 -0.000002791 0.000000538 -0.000000500 -0.000000739 -0.000000659 -0.000002595 -0.000001394 -0.000000762 0.000001889 210.19479999999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0453,2.7631,.1214;-1.9874,-1.7334,-.3794;2.5458,-1.5053,.3267;.2813,-1.66,-.0268;-1.0122,.3501,-.1207;1.3438,.47,.216;-3.3523,-1.2034,-.4281;-3.8857,-.8955,.9764;-4.2384,-2.1992,-1.1769;-.8768,-.9909,-.1659;1.3539,-.8816,.1629;3.8281,-.8167,.413;.134,1.0017,.0693;4.3601,-.3484,-.9442;1.6791,3.2938,.3973;-3.3035,-.2692,-.9919;-1.852,-2.7318,-.321;-4.8881,-.461,.9194;-3.9406,-1.8093,1.5767;-3.2304,-.1828,1.4798;-3.8613,-2.3805,-2.1864;-5.2583,-1.8157,-1.2526;-4.2842,-3.1575,-.6469;3.7092,.0375,1.0816;4.5322,-1.5072,.8845;2.5253,-2.5045,.1951;3.6566,.3507,-1.4005;5.3225,.1578,-.8233;4.5003,-1.1935,-1.6239;1.651,4.3836,.4403;2.3172,2.9695,-.4231;2.0587,2.8932,1.3359; Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C9H17N5S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.19479999999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0453,2.7631,.1214;-1.9874,-1.7334,-.3794;2.5458,-1.5053,.3267;.2813,-1.66,-.0268;-1.0122,.3501,-.1207;1.3438,.47,.216;-3.3523,-1.2034,-.4281;-3.8857,-.8955,.9764;-4.2384,-2.1992,-1.1769;-.8768,-.9909,-.1659;1.3539,-.8816,.1629;3.8281,-.8167,.413;.134,1.0017,.0693;4.3601,-.3484,-.9442;1.6791,3.2938,.3973;-3.3035,-.2692,-.9919;-1.852,-2.7318,-.321;-4.8881,-.461,.9194;-3.9406,-1.8093,1.5767;-3.2304,-.1828,1.4798;-3.8613,-2.3805,-2.1864;-5.2583,-1.8157,-1.2526;-4.2842,-3.1575,-.6469;3.7092,.0375,1.0816;4.5322,-1.5072,.8845;2.5253,-2.5045,.1951;3.6566,.3507,-1.4005;5.3225,.1578,-.8233;4.5003,-1.1935,-1.6239;1.651,4.3836,.4403;2.3172,2.9695,-.4231;2.0587,2.8932,1.3359; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ametryn CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 455 A 440 A 440 690 455 61 61 1131.1861807995 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0270663657 0.000000 4.923561 0.000000 4.997542 4.593542 0.000000 4.437613 2.297048 2.297213 0.000000 2.610789 2.314946 4.037554 2.392083 0.000000 2.682712 4.038074 2.314932 2.392614 2.382882 0.000000 5.193439 1.465051 5.953914 3.684076 2.825637 5.026769 0.000000 5.372641 2.478781 6.493005 4.353728 3.318535 5.458079 1.533631 0.000000 6.625200 2.433189 6.983494 4.694835 4.245423 6.342413 1.528948 2.541908 0.000000 3.855689 1.352910 3.495958 1.344682 1.348510 2.685300 2.498428 3.219908 3.712560 0.000000 3.904309 3.490529 1.355175 1.338798 2.682486 1.352683 4.754090 5.302441 5.899642 2.257448 0.000000 5.282408 5.940363 1.457988 3.672124 5.007437 2.804714 7.239849 7.734800 8.337173 4.743576 2.487654 0.000000 1.771277 3.490365 3.488293 2.667494 1.332082 1.329573 4.155065 4.536580 5.560371 2.246649 2.245848 4.131739 0.000000 5.497704 6.521304 2.499008 4.381607 5.479685 3.333744 7.776806 8.484203 8.798560 5.333235 3.247625 1.531054 4.550804 0.000000 1.825227 6.270547 4.877236 5.164680 4.022063 2.849445 6.798677 6.989518 8.226163 5.020802 4.194630 4.638432 2.783649 4.717303 0.000000 4.588059 2.061845 6.122182 3.964340 2.528368 4.858220 1.092262 2.146066 2.152531 2.663047 4.837335 7.289235 3.815469 7.664128 6.281048 0.000000 5.801252 1.009241 4.611388 2.405463 3.200575 4.555545 2.144415 3.031790 2.590658 2.001521 3.732999 6.039024 4.246886 6.682740 7.020926 2.936231 0.000000 5.872282 3.423454 7.530248 5.390258 4.094172 6.340130 2.173777 1.093945 2.799655 4.189136 6.301691 8.738115 5.299357 9.434709 7.582810 2.490094 3.989125 0.000000 6.180535 2.765446 6.612829 4.518670 4.015046 5.913733 2.175442 1.094769 2.797060 3.618561 5.558052 7.917908 5.174668 8.797251 7.682137 3.062009 2.969006 1.774219 0.000000 4.546234 2.721485 6.036831 4.096808 2.786804 4.790238 2.167193 1.091259 3.484374 2.983431 4.820617 7.166757 3.835579 7.969849 6.112436 2.474332 3.411856 1.771850 1.777521 0.000000 6.807704 2.682430 6.937818 4.726925 4.454290 6.402303 2.176277 3.494171 1.092700 3.862735 5.913061 8.266142 5.700022 8.559442 8.340863 2.489071 2.764125 3.792664 3.807032 4.320780 0.000000 7.073130 3.386492 7.968402 5.675720 4.899153 7.139236 2.165082 2.774805 1.092213 4.589009 6.826246 9.291668 6.225960 9.734564 8.772556 2.506190 3.648319 2.586488 3.121156 3.774303 1.772690 0.000000 7.322032 2.715702 7.094197 4.844674 4.825580 6.751108 2.175910 2.812554 1.096030 4.066471 6.133835 8.509551 6.110045 9.094158 8.847098 3.069673 2.490624 3.176265 2.622954 3.805549 1.775553 1.765228 0.000000 4.737905 6.141796 2.074427 3.982542 4.882078 2.555731 7.326952 7.652766 8.559745 4.862634 2.690012 1.091252 3.838834 2.162446 3.897877 7.319246 6.368932 8.613250 7.885200 6.954509 8.592966 9.449834 8.780118 0.000000 6.306498 6.644817 2.063201 4.350214 5.932965 3.810841 7.998815 8.440656 9.036205 5.534201 3.318697 1.093102 5.128697 2.171734 5.606018 8.151786 6.611428 9.478269 8.506470 7.897250 8.980209 10.025808 9.099358 1.761300 0.000000 5.861914 4.614016 1.008120 2.407983 4.556584 3.200692 6.052114 6.655944 6.908289 3.741131 2.001803 2.143214 4.245960 3.051729 5.863276 6.354579 4.413500 7.723948 6.648416 6.337950 6.817325 7.947041 6.892429 2.940958 2.344679 0.000000 4.673397 6.102521 2.767989 4.162058 4.841010 2.824271 7.244738 8.005628 8.299655 4.886293 3.043899 2.163545 3.872101 1.091707 3.975524 6.999594 6.404068 8.891136 8.440874 7.484108 8.037191 9.175576 8.713924 2.502331 3.072396 3.460910 0.000000 6.041013 7.563605 3.434867 5.417821 6.376410 4.124064 8.789876 9.441417 9.853566 6.339007 4.219340 2.170552 5.331942 1.094130 4.959713 8.638204 7.750860 10.376686 9.769139 8.864109 9.625164 10.771858 10.164248 2.499148 2.512639 3.993656 1.773574 0.000000 6.274065 6.627997 2.778913 4.535276 5.918578 4.014496 7.943178 8.785026 8.807799 5.574964 3.631805 2.177794 5.172114 1.093583 5.672785 7.883713 6.664528 9.754312 9.048403 8.391583 8.464173 9.785487 9.054302 3.075861 2.528175 2.988002 1.773741 1.772863 0.000000 2.367513 7.164336 5.957537 6.214418 4.865844 3.932039 7.549983 7.668885 8.979695 5.970093 5.280863 5.637718 3.725047 5.625609 1.090978 6.945994 7.967435 8.152237 8.420855 6.764653 9.112526 9.435897 9.657985 4.851434 6.572691 6.947729 4.865727 5.738789 6.594177 0.000000 2.433210 6.375631 4.542914 5.072865 4.247037 2.757431 7.039654 7.441305 8.382161 5.094322 4.012771 4.161422 2.980086 3.931093 1.088733 6.511897 7.063837 8.092338 8.123864 6.658338 8.360969 8.998592 9.009366 3.577522 5.163050 5.512763 3.099635 4.134949 4.851658 1.785712 0.000000 2.432860 6.381157 4.538986 5.074241 4.244957 2.763589 7.012393 7.058351 8.479509 5.094981 4.015224 4.212633 2.981025 4.582897 1.088782 6.646275 7.048437 7.725428 7.626591 6.120241 8.675569 9.078198 8.987518 3.308205 5.068116 5.536705 4.062704 4.774591 5.605621 1.785920 1.779454 0.000000 C9H17N5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.19479999999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7904,2.7309,.1706;2.4065,-1.0135,.148;-2.0167,-2.0663,-.5061;.2049,-1.5791,-.1831;.8522,.702,.1324;-1.4457,.1529,-.1773;3.5559,-.1108,.2501;3.921,.4901,-1.1129;4.7238,-.8731,.8767;1.1193,-.6155,.0256;-1.0557,-1.1384,-.2781;-3.4471,-1.7841,-.5074;-.4413,1.0007,.0231;-4.041,-1.6429,.8967;-2.6038,2.7525,-.035;3.2559,.7008,.9166;2.5688,-1.9949,-.0228;4.7525,1.1937,-1.0115;4.2194,-.2965,-1.8134;3.0662,1.0259,-1.5289;4.4555,-1.2651,1.8608;5.5877,-.2147,.9907;5.0292,-1.712,.241;-3.6105,-.8667,-1.0752;-3.9343,-2.5978,-1.051;-1.698,-3.0226,-.4889;-3.5575,-.8197,1.4261;-5.1137,-1.4351,.8387;-3.9003,-2.5593,1.4767;-2.8993,3.7995,.046;-3.0864,2.1675,.7463;-2.8844,2.3602,-1.0112; 0.7337208 0.3208162 0.2369421 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 440 RedAO= T EigKep= 6.76D-06 NBF= 440 NBsUse= 440 1.00D-06 EigRej= -1.00D+00 NBFU= 440 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 451 451 451 451 451 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1025.42618191494 -1025.42618191 1 1.022118855728e+03 -4.668702131789e+03 1.489997979713e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415154681 LenY= 1414947201 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT125.600S Fri Sep 6 21:39:42 2024 -88.85131 -14.33770 -14.33333 -14.29944 -14.29672 -14.29653 -10.27904 -10.27714 -10.26891 -10.21336 -10.21149 -10.19230 -10.16907 -10.16456 -10.15748 -7.93763 -5.90152 -5.89731 -5.89185 -1.02984 -0.96771 -0.93676 -0.88406 -0.86711 -0.78860 -0.78202 -0.75810 -0.69603 -0.68800 -0.66748 -0.62703 -0.61824 -0.60649 -0.55309 -0.53733 -0.50731 -0.48048 -0.47236 -0.45646 -0.45190 -0.44398 -0.43917 -0.42784 -0.42415 -0.41014 -0.39879 -0.39317 -0.38666 -0.38199 -0.37014 -0.36440 -0.35823 -0.35040 -0.34504 -0.33862 -0.32966 -0.26758 -0.26382 -0.24470 -0.23977 -0.23216 -0.02106 -0.00542 0.00183 0.00328 0.00899 0.02291 0.02380 0.02491 0.03080 0.03405 0.04307 0.04927 0.05448 0.05524 0.06188 0.06245 0.06594 0.06947 0.07440 0.07775 0.08002 0.08446 0.08630 0.09299 0.10068 0.10206 0.10935 0.11062 0.11565 0.11901 0.12093 0.12333 0.12794 0.13550 0.13711 0.14036 0.14507 0.15164 0.16037 0.16657 0.16895 0.17095 0.17295 0.17884 0.18263 0.18583 0.19170 0.19574 0.19743 0.20041 0.20763 0.21491 0.21643 0.22184 0.22551 0.22837 0.23090 0.23192 0.24016 0.24054 0.24663 0.25191 0.25485 0.25913 0.26001 0.26861 0.27127 0.27315 0.27774 0.28279 0.28533 0.28795 0.29466 0.30556 0.30989 0.31164 0.31852 0.31924 0.32256 0.32975 0.33740 0.34025 0.35134 0.35720 0.36042 0.36538 0.37033 0.37874 0.37988 0.38409 0.39157 0.40428 0.41065 0.41443 0.42421 0.42969 0.43539 0.45814 0.46537 0.47310 0.47647 0.48482 0.49890 0.50934 0.51723 0.52163 0.54225 0.54760 0.55586 0.57254 0.57756 0.58564 0.59044 0.59726 0.61005 0.61273 0.62920 0.64035 0.64079 0.64600 0.65689 0.66374 0.66830 0.68097 0.68502 0.68911 0.69139 0.69741 0.70723 0.71323 0.72083 0.72715 0.73271 0.73883 0.75026 0.75158 0.76126 0.78429 0.78880 0.79680 0.81073 0.81590 0.82540 0.83002 0.84345 0.85288 0.85891 0.87462 0.88099 0.89463 0.90685 0.91135 0.91859 0.92823 0.93657 0.94679 0.96201 0.96536 0.97296 0.99628 1.00190 1.01189 1.01813 1.02954 1.04381 1.06463 1.08037 1.08552 1.11552 1.12076 1.12954 1.14064 1.15172 1.17002 1.18115 1.19638 1.20606 1.21626 1.24378 1.27559 1.28271 1.30354 1.32316 1.35433 1.35662 1.38027 1.39147 1.40436 1.41150 1.42536 1.42742 1.45060 1.45581 1.45948 1.46361 1.47588 1.48319 1.53654 1.54296 1.54718 1.55006 1.55344 1.57348 1.57758 1.58088 1.59152 1.59991 1.61017 1.61696 1.62270 1.63045 1.64387 1.65194 1.66007 1.66999 1.67530 1.68066 1.69117 1.70082 1.71582 1.74040 1.74857 1.74976 1.76514 1.77367 1.78571 1.79177 1.80237 1.80785 1.82142 1.82248 1.84098 1.86601 1.90358 1.92287 1.93204 1.93617 1.94836 1.96273 1.97851 2.00671 2.02403 2.03602 2.04467 2.05035 2.09572 2.10093 2.11100 2.13217 2.13594 2.14244 2.16997 2.18004 2.18285 2.19450 2.20783 2.24836 2.25287 2.27508 2.31106 2.31703 2.33406 2.34829 2.36103 2.37659 2.39911 2.42429 2.44855 2.45969 2.46026 2.46613 2.47207 2.48865 2.50426 2.51647 2.52218 2.52642 2.53347 2.54159 2.54759 2.55425 2.56147 2.57118 2.58014 2.59849 2.60678 2.61037 2.62802 2.64270 2.64830 2.65757 2.68603 2.69835 2.70785 2.71117 2.72246 2.72880 2.73422 2.76557 2.78450 2.80291 2.81009 2.82727 2.84598 2.84783 2.86150 2.87317 2.88466 2.89800 2.91783 2.93458 2.94299 2.95750 2.96615 2.97797 2.99035 3.02941 3.05398 3.15771 3.19078 3.21168 3.26677 3.32907 3.33574 3.35950 3.46868 3.52407 3.59975 3.64453 3.65762 3.67591 3.71791 3.73466 3.75646 3.77041 3.78945 3.79797 3.80108 3.82216 3.83612 3.84333 3.85368 3.94143 3.94891 3.96821 3.97458 3.97981 4.11151 4.21772 4.30728 4.33884 4.46803 4.48986 4.78472 4.82910 4.87114 4.88394 5.14232 5.30065 5.30787 7.97842 17.32309 17.49739 17.53537 23.79988 23.82171 23.86546 23.89473 23.90968 23.92473 23.96778 23.97360 23.97869 35.50662 35.64535 35.65856 35.75147 35.75600 189.14956 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S N N N N N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.127905 -0.177642 -0.252254 -0.184395 -0.045366 -0.102314 -0.131920 -0.347502 -0.497620 0.000952 0.145826 -0.142245 0.006554 -0.385085 -0.628703 0.173553 0.279651 0.133573 0.136419 0.162015 0.147016 0.147412 0.136665 0.162744 0.141368 0.280227 0.152321 0.135954 0.135545 0.175002 0.183969 0.186183 -0.00000 -0.8626 -2.0976 -0.2273 2.2794 -81.3521 -95.4521 -101.8266 -1.3746 1.3968 0.2685 11.5248 -2.5751 -8.9497 -1.3746 1.3968 0.2685 3.3099 -21.3141 -0.0575 -27.2443 -10.7930 -0.7841 -1.3337 -2.2474 -4.3592 -1.1290 -4214.9253 -1666.5371 -331.6070 13.3491 41.3278 -18.8926 15.9954 11.8252 -2.3340 -934.0204 -805.0248 -364.6193 20.4680 8.5911 -2.0771 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES24 ALCAMI 2024-09-06T00:00:00.000 0 Wavefunction ametryn CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1025.4261819 RMSD=7.518e-09 Dipole=0.5684954,-0.6934323,0.0134165 Quadrupole=7.0561804,-0.5237161,-6.5324643,3.6601199,1.5420913,0.8355515 PG=C01 [X(C9H17N5S1)] 0 -0.0453192566 2.7631280176 0.1214465451 0 -1.9873588784 -1.7334341797 -0.3794205048 0 2.5458405229 -1.5052641027 0.3267429872 0 0.2812762563 -1.6599664124 -0.0268183374 0 -1.0121535149 0.3500785175 -0.1207207332 0 1.3437721763 0.4700002307 0.2159659452 0 -3.3523162728 -1.2034342331 -0.4280691564 0 -3.8857353113 -0.8954864557 0.9764438269 0 -4.2384416156 -2.1992464504 -1.1769498829 0 -0.8767911142 -0.9908590011 -0.1659067965 0 1.3539067398 -0.8816041859 0.1629116846 0 3.8281104663 -0.8167305234 0.4129681198 0 0.1340051787 1.0017222605 0.0693389968 0 4.3600938037 -0.3483961628 -0.9441549823 0 1.6791241956 3.2938244829 0.3973277854 0 -3.3034762212 -0.2692239842 -0.9918980836 0 -1.8519797395 -2.7318462833 -0.3210037154 0 -4.8880627881 -0.4609799347 0.9193539958 0 -3.9406478495 -1.8093469296 1.5767465036 0 -3.2303805792 -0.1827824622 1.4798425585 0 -3.8613092752 -2.3805171396 -2.1863588348 0 -5.2583016426 -1.8157259234 -1.2526280752 0 -4.2842369369 -3.1574663731 -0.6468555302 0 3.7092225471 0.0374572781 1.0815933789 0 4.5322222098 -1.5072114065 0.8844913593 0 2.5253473781 -2.5045368396 0.1950600092 0 3.6566300703 0.3506836627 -1.4004995188 0 5.322517361 0.1578145542 -0.8232784043 0 4.500319015 -1.1934730981 -1.6239379281 0 1.6510164949 4.3835940624 0.4402734862 0 2.3171865322 2.9695072907 -0.4230590747 0 2.0587356654 2.893233351 1.3358734457 Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C9H17N5S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.19479999999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0453,2.7631,.1214;-1.9874,-1.7334,-.3794;2.5458,-1.5053,.3267;.2813,-1.66,-.0268;-1.0122,.3501,-.1207;1.3438,.47,.216;-3.3523,-1.2034,-.4281;-3.8857,-.8955,.9764;-4.2384,-2.1992,-1.1769;-.8768,-.9909,-.1659;1.3539,-.8816,.1629;3.8281,-.8167,.413;.134,1.0017,.0693;4.3601,-.3484,-.9442;1.6791,3.2938,.3973;-3.3035,-.2692,-.9919;-1.852,-2.7318,-.321;-4.8881,-.461,.9194;-3.9406,-1.8093,1.5767;-3.2304,-.1828,1.4798;-3.8613,-2.3805,-2.1864;-5.2583,-1.8157,-1.2526;-4.2842,-3.1575,-.6469;3.7092,.0375,1.0816;4.5322,-1.5072,.8845;2.5253,-2.5045,.1951;3.6566,.3507,-1.4005;5.3225,.1578,-.8233;4.5003,-1.1935,-1.6239;1.651,4.3836,.4403;2.3172,2.9695,-.4231;2.0587,2.8932,1.3359; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum ametryn CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 455 A 440 A 440 690 455 61 61 1131.1861807995 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0270663657 0.000000 4.923561 0.000000 4.997542 4.593542 0.000000 4.437613 2.297048 2.297213 0.000000 2.610789 2.314946 4.037554 2.392083 0.000000 2.682712 4.038074 2.314932 2.392614 2.382882 0.000000 5.193439 1.465051 5.953914 3.684076 2.825637 5.026769 0.000000 5.372641 2.478781 6.493005 4.353728 3.318535 5.458079 1.533631 0.000000 6.625200 2.433189 6.983494 4.694835 4.245423 6.342413 1.528948 2.541908 0.000000 3.855689 1.352910 3.495958 1.344682 1.348510 2.685300 2.498428 3.219908 3.712560 0.000000 3.904309 3.490529 1.355175 1.338798 2.682486 1.352683 4.754090 5.302441 5.899642 2.257448 0.000000 5.282408 5.940363 1.457988 3.672124 5.007437 2.804714 7.239849 7.734800 8.337173 4.743576 2.487654 0.000000 1.771277 3.490365 3.488293 2.667494 1.332082 1.329573 4.155065 4.536580 5.560371 2.246649 2.245848 4.131739 0.000000 5.497704 6.521304 2.499008 4.381607 5.479685 3.333744 7.776806 8.484203 8.798560 5.333235 3.247625 1.531054 4.550804 0.000000 1.825227 6.270547 4.877236 5.164680 4.022063 2.849445 6.798677 6.989518 8.226163 5.020802 4.194630 4.638432 2.783649 4.717303 0.000000 4.588059 2.061845 6.122182 3.964340 2.528368 4.858220 1.092262 2.146066 2.152531 2.663047 4.837335 7.289235 3.815469 7.664128 6.281048 0.000000 5.801252 1.009241 4.611388 2.405463 3.200575 4.555545 2.144415 3.031790 2.590658 2.001521 3.732999 6.039024 4.246886 6.682740 7.020926 2.936231 0.000000 5.872282 3.423454 7.530248 5.390258 4.094172 6.340130 2.173777 1.093945 2.799655 4.189136 6.301691 8.738115 5.299357 9.434709 7.582810 2.490094 3.989125 0.000000 6.180535 2.765446 6.612829 4.518670 4.015046 5.913733 2.175442 1.094769 2.797060 3.618561 5.558052 7.917908 5.174668 8.797251 7.682137 3.062009 2.969006 1.774219 0.000000 4.546234 2.721485 6.036831 4.096808 2.786804 4.790238 2.167193 1.091259 3.484374 2.983431 4.820617 7.166757 3.835579 7.969849 6.112436 2.474332 3.411856 1.771850 1.777521 0.000000 6.807704 2.682430 6.937818 4.726925 4.454290 6.402303 2.176277 3.494171 1.092700 3.862735 5.913061 8.266142 5.700022 8.559442 8.340863 2.489071 2.764125 3.792664 3.807032 4.320780 0.000000 7.073130 3.386492 7.968402 5.675720 4.899153 7.139236 2.165082 2.774805 1.092213 4.589009 6.826246 9.291668 6.225960 9.734564 8.772556 2.506190 3.648319 2.586488 3.121156 3.774303 1.772690 0.000000 7.322032 2.715702 7.094197 4.844674 4.825580 6.751108 2.175910 2.812554 1.096030 4.066471 6.133835 8.509551 6.110045 9.094158 8.847098 3.069673 2.490624 3.176265 2.622954 3.805549 1.775553 1.765228 0.000000 4.737905 6.141796 2.074427 3.982542 4.882078 2.555731 7.326952 7.652766 8.559745 4.862634 2.690012 1.091252 3.838834 2.162446 3.897877 7.319246 6.368932 8.613250 7.885200 6.954509 8.592966 9.449834 8.780118 0.000000 6.306498 6.644817 2.063201 4.350214 5.932965 3.810841 7.998815 8.440656 9.036205 5.534201 3.318697 1.093102 5.128697 2.171734 5.606018 8.151786 6.611428 9.478269 8.506470 7.897250 8.980209 10.025808 9.099358 1.761300 0.000000 5.861914 4.614016 1.008120 2.407983 4.556584 3.200692 6.052114 6.655944 6.908289 3.741131 2.001803 2.143214 4.245960 3.051729 5.863276 6.354579 4.413500 7.723948 6.648416 6.337950 6.817325 7.947041 6.892429 2.940958 2.344679 0.000000 4.673397 6.102521 2.767989 4.162058 4.841010 2.824271 7.244738 8.005628 8.299655 4.886293 3.043899 2.163545 3.872101 1.091707 3.975524 6.999594 6.404068 8.891136 8.440874 7.484108 8.037191 9.175576 8.713924 2.502331 3.072396 3.460910 0.000000 6.041013 7.563605 3.434867 5.417821 6.376410 4.124064 8.789876 9.441417 9.853566 6.339007 4.219340 2.170552 5.331942 1.094130 4.959713 8.638204 7.750860 10.376686 9.769139 8.864109 9.625164 10.771858 10.164248 2.499148 2.512639 3.993656 1.773574 0.000000 6.274065 6.627997 2.778913 4.535276 5.918578 4.014496 7.943178 8.785026 8.807799 5.574964 3.631805 2.177794 5.172114 1.093583 5.672785 7.883713 6.664528 9.754312 9.048403 8.391583 8.464173 9.785487 9.054302 3.075861 2.528175 2.988002 1.773741 1.772863 0.000000 2.367513 7.164336 5.957537 6.214418 4.865844 3.932039 7.549983 7.668885 8.979695 5.970093 5.280863 5.637718 3.725047 5.625609 1.090978 6.945994 7.967435 8.152237 8.420855 6.764653 9.112526 9.435897 9.657985 4.851434 6.572691 6.947729 4.865727 5.738789 6.594177 0.000000 2.433210 6.375631 4.542914 5.072865 4.247037 2.757431 7.039654 7.441305 8.382161 5.094322 4.012771 4.161422 2.980086 3.931093 1.088733 6.511897 7.063837 8.092338 8.123864 6.658338 8.360969 8.998592 9.009366 3.577522 5.163050 5.512763 3.099635 4.134949 4.851658 1.785712 0.000000 2.432860 6.381157 4.538986 5.074241 4.244957 2.763589 7.012393 7.058351 8.479509 5.094981 4.015224 4.212633 2.981025 4.582897 1.088782 6.646275 7.048437 7.725428 7.626591 6.120241 8.675569 9.078198 8.987518 3.308205 5.068116 5.536705 4.062704 4.774591 5.605621 1.785920 1.779454 0.000000 C9H17N5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.19479999999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7904,2.7309,.1706;2.4065,-1.0135,.148;-2.0167,-2.0663,-.5061;.2049,-1.5791,-.1831;.8522,.702,.1324;-1.4457,.1529,-.1773;3.5559,-.1108,.2501;3.921,.4901,-1.1129;4.7238,-.8731,.8767;1.1193,-.6155,.0256;-1.0557,-1.1384,-.2781;-3.4471,-1.7841,-.5074;-.4413,1.0007,.0231;-4.041,-1.6429,.8967;-2.6038,2.7525,-.035;3.2559,.7008,.9166;2.5688,-1.9949,-.0228;4.7525,1.1937,-1.0115;4.2194,-.2965,-1.8134;3.0662,1.0259,-1.5289;4.4555,-1.2651,1.8608;5.5877,-.2147,.9907;5.0292,-1.712,.241;-3.6105,-.8667,-1.0752;-3.9343,-2.5978,-1.051;-1.698,-3.0226,-.4889;-3.5575,-.8197,1.4261;-5.1137,-1.4351,.8387;-3.9003,-2.5593,1.4767;-2.8993,3.7995,.046;-3.0864,2.1675,.7463;-2.8844,2.3602,-1.0112; 0.7337208 0.3208162 0.2369421 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 440 RedAO= T EigKep= 6.76D-06 NBF= 440 NBsUse= 440 1.00D-06 EigRej= -1.00D+00 NBFU= 440 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 451 451 451 451 451 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1025.42618191494 -1025.42618191 1 1.022118855728e+03 -4.668702131789e+03 1.489997979713e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415154681 LenY= 1414947201 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0346 246.26 0.0421 0.000 59 62 -0.20888 60 62 0.53977 60 64 0.10535 61 62 0.22733 61 63 -0.17602 61 64 -0.23377 -1025.24116211 2 Singlet-A 5.2012 238.38 0.1358 0.000 57 62 -0.23325 60 62 -0.24747 61 62 0.59302 3 Singlet-A 5.2638 235.54 0.0998 0.000 57 62 0.35168 58 62 0.21566 59 62 0.45818 60 62 0.13233 61 62 0.26679 4 Singlet-A 5.3433 232.04 0.0070 0.000 57 62 -0.14763 58 62 0.66126 59 62 -0.15453 5 Singlet-A 5.4006 229.57 0.0011 0.000 57 62 0.49909 59 62 -0.30343 60 62 -0.24578 61 63 -0.24376 6 Singlet-A 5.4333 228.19 0.0222 0.000 57 62 0.19705 59 62 -0.21628 61 63 0.49644 61 64 -0.24275 61 65 0.19956 61 66 0.15295 7 Singlet-A 5.6134 220.87 0.0883 0.000 59 62 -0.15700 59 63 -0.29317 59 64 0.18766 60 62 0.13091 61 63 0.30866 61 64 0.28233 61 65 -0.29710 61 66 -0.20169 8 Singlet-A 5.6820 218.21 0.0249 0.000 59 62 -0.15456 59 63 0.33851 60 62 0.11344 60 63 0.18790 60 65 -0.12523 61 64 0.46876 61 65 0.18659 61 66 0.11688 9 Singlet-A 5.7335 216.25 0.0117 0.000 59 63 -0.21736 60 63 0.51660 60 64 -0.16458 60 65 -0.32884 61 64 -0.11897 10 Singlet-A 5.8166 213.15 0.0787 0.000 58 63 -0.13100 58 64 -0.18111 59 63 -0.37077 60 65 0.15367 61 63 -0.11883 61 64 0.15027 61 65 0.41646 61 69 -0.13924 PT7464.100S Fri Sep 6 21:55:36 2024 -88.85131 -14.33770 -14.33333 -14.29944 -14.29672 -14.29653 -10.27904 -10.27714 -10.26891 -10.21336 -10.21149 -10.19230 -10.16907 -10.16456 -10.15748 -7.93763 -5.90152 -5.89731 -5.89185 -1.02984 -0.96771 -0.93676 -0.88406 -0.86711 -0.78860 -0.78202 -0.75810 -0.69603 -0.68800 -0.66748 -0.62703 -0.61824 -0.60649 -0.55309 -0.53733 -0.50731 -0.48048 -0.47236 -0.45646 -0.45190 -0.44398 -0.43917 -0.42784 -0.42415 -0.41014 -0.39879 -0.39317 -0.38666 -0.38199 -0.37014 -0.36440 -0.35823 -0.35040 -0.34504 -0.33862 -0.32966 -0.26758 -0.26382 -0.24470 -0.23977 -0.23216 -0.02106 -0.00542 0.00183 0.00328 0.00899 0.02291 0.02380 0.02491 0.03080 0.03405 0.04307 0.04927 0.05448 0.05524 0.06188 0.06245 0.06594 0.06947 0.07440 0.07775 0.08002 0.08446 0.08630 0.09299 0.10068 0.10206 0.10935 0.11062 0.11565 0.11901 0.12093 0.12333 0.12794 0.13550 0.13711 0.14036 0.14507 0.15164 0.16037 0.16657 0.16895 0.17095 0.17295 0.17884 0.18263 0.18583 0.19170 0.19574 0.19743 0.20041 0.20763 0.21491 0.21643 0.22184 0.22551 0.22837 0.23090 0.23192 0.24016 0.24054 0.24663 0.25191 0.25485 0.25913 0.26001 0.26861 0.27127 0.27315 0.27774 0.28279 0.28533 0.28795 0.29466 0.30556 0.30989 0.31164 0.31852 0.31924 0.32256 0.32975 0.33740 0.34025 0.35134 0.35720 0.36042 0.36538 0.37033 0.37874 0.37988 0.38409 0.39157 0.40428 0.41065 0.41443 0.42421 0.42969 0.43539 0.45814 0.46537 0.47310 0.47647 0.48482 0.49890 0.50934 0.51723 0.52163 0.54225 0.54760 0.55586 0.57254 0.57756 0.58564 0.59044 0.59726 0.61005 0.61273 0.62920 0.64035 0.64079 0.64600 0.65689 0.66374 0.66830 0.68097 0.68502 0.68911 0.69139 0.69741 0.70723 0.71323 0.72083 0.72715 0.73271 0.73883 0.75026 0.75158 0.76126 0.78429 0.78880 0.79680 0.81073 0.81590 0.82540 0.83002 0.84345 0.85288 0.85891 0.87462 0.88099 0.89463 0.90685 0.91135 0.91859 0.92823 0.93657 0.94679 0.96201 0.96536 0.97296 0.99628 1.00190 1.01189 1.01813 1.02954 1.04381 1.06463 1.08037 1.08552 1.11552 1.12076 1.12954 1.14064 1.15172 1.17002 1.18115 1.19638 1.20606 1.21626 1.24378 1.27559 1.28271 1.30354 1.32316 1.35433 1.35662 1.38027 1.39147 1.40436 1.41150 1.42536 1.42742 1.45060 1.45581 1.45948 1.46361 1.47588 1.48319 1.53654 1.54296 1.54718 1.55006 1.55344 1.57348 1.57758 1.58088 1.59152 1.59991 1.61017 1.61696 1.62270 1.63045 1.64387 1.65194 1.66007 1.66999 1.67530 1.68066 1.69117 1.70082 1.71582 1.74040 1.74857 1.74976 1.76514 1.77367 1.78571 1.79177 1.80237 1.80785 1.82142 1.82248 1.84098 1.86601 1.90358 1.92287 1.93204 1.93617 1.94836 1.96273 1.97851 2.00671 2.02403 2.03602 2.04467 2.05035 2.09572 2.10093 2.11100 2.13217 2.13594 2.14244 2.16997 2.18004 2.18285 2.19450 2.20783 2.24836 2.25287 2.27508 2.31106 2.31703 2.33406 2.34829 2.36103 2.37659 2.39911 2.42429 2.44855 2.45969 2.46026 2.46613 2.47207 2.48865 2.50426 2.51647 2.52218 2.52642 2.53347 2.54159 2.54759 2.55425 2.56147 2.57118 2.58014 2.59849 2.60678 2.61037 2.62802 2.64270 2.64830 2.65757 2.68603 2.69835 2.70785 2.71117 2.72246 2.72880 2.73422 2.76557 2.78450 2.80291 2.81009 2.82727 2.84598 2.84783 2.86150 2.87317 2.88466 2.89800 2.91783 2.93458 2.94299 2.95750 2.96615 2.97797 2.99035 3.02941 3.05398 3.15771 3.19078 3.21168 3.26677 3.32907 3.33574 3.35950 3.46868 3.52407 3.59975 3.64453 3.65762 3.67591 3.71791 3.73466 3.75646 3.77041 3.78945 3.79797 3.80108 3.82216 3.83612 3.84333 3.85368 3.94143 3.94891 3.96821 3.97458 3.97981 4.11151 4.21772 4.30728 4.33884 4.46803 4.48986 4.78472 4.82910 4.87114 4.88394 5.14232 5.30065 5.30787 7.97842 17.32309 17.49739 17.53537 23.79988 23.82171 23.86546 23.89473 23.90968 23.92473 23.96778 23.97360 23.97869 35.50662 35.64535 35.65856 35.75147 35.75600 189.14956 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S N N N N N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.127905 -0.177642 -0.252254 -0.184395 -0.045366 -0.102314 -0.131920 -0.347502 -0.497620 0.000952 0.145826 -0.142245 0.006554 -0.385085 -0.628703 0.173553 0.279651 0.133573 0.136419 0.162015 0.147016 0.147412 0.136665 0.162744 0.141368 0.280227 0.152321 0.135954 0.135545 0.175002 0.183969 0.186183 -0.00000 -0.8626 -2.0976 -0.2273 2.2794 -81.3521 -95.4521 -101.8266 -1.3746 1.3968 0.2685 11.5248 -2.5751 -8.9497 -1.3746 1.3968 0.2685 3.3099 -21.3141 -0.0575 -27.2443 -10.7930 -0.7841 -1.3337 -2.2474 -4.3592 -1.1290 -4214.9253 -1666.5371 -331.6070 13.3491 41.3278 -18.8926 15.9954 11.8252 -2.3340 -934.0204 -805.0248 -364.6193 20.4680 8.5911 -2.0771 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES24 ALCAMI 2024-09-06T00:00:00.000 0 Electronic spectrum ametryn CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1025.4261819 RMSD=7.532e-09 PG=C01 [X(C9H17N5S1)] 0 -0.0453192566 2.7631280176 0.1214465451 0 -1.9873588784 -1.7334341797 -0.3794205048 0 2.5458405229 -1.5052641027 0.3267429872 0 0.2812762563 -1.6599664124 -0.0268183374 0 -1.0121535149 0.3500785175 -0.1207207332 0 1.3437721763 0.4700002307 0.2159659452 0 -3.3523162728 -1.2034342331 -0.4280691564 0 -3.8857353113 -0.8954864557 0.9764438269 0 -4.2384416156 -2.1992464504 -1.1769498829 0 -0.8767911142 -0.9908590011 -0.1659067965 0 1.3539067398 -0.8816041859 0.1629116846 0 3.8281104663 -0.8167305234 0.4129681198 0 0.1340051787 1.0017222605 0.0693389968 0 4.3600938037 -0.3483961628 -0.9441549823 0 1.6791241956 3.2938244829 0.3973277854 0 -3.3034762212 -0.2692239842 -0.9918980836 0 -1.8519797395 -2.7318462833 -0.3210037154 0 -4.8880627881 -0.4609799347 0.9193539958 0 -3.9406478495 -1.8093469296 1.5767465036 0 -3.2303805792 -0.1827824622 1.4798425585 0 -3.8613092752 -2.3805171396 -2.1863588348 0 -5.2583016426 -1.8157259234 -1.2526280752 0 -4.2842369369 -3.1574663731 -0.6468555302 0 3.7092225471 0.0374572781 1.0815933789 0 4.5322222098 -1.5072114065 0.8844913593 0 2.5253473781 -2.5045368396 0.1950600092 0 3.6566300703 0.3506836627 -1.4004995188 0 5.322517361 0.1578145542 -0.8232784043 0 4.500319015 -1.1934730981 -1.6239379281 0 1.6510164949 4.3835940624 0.4402734862 0 2.3171865322 2.9695072907 -0.4230590747 0 2.0587356654 2.893233351 1.3358734457 Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C9H17N5S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.19479999999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0453,2.7631,.1214;-1.9874,-1.7334,-.3794;2.5458,-1.5053,.3267;.2813,-1.66,-.0268;-1.0122,.3501,-.1207;1.3438,.47,.216;-3.3523,-1.2034,-.4281;-3.8857,-.8955,.9764;-4.2384,-2.1992,-1.1769;-.8768,-.9909,-.1659;1.3539,-.8816,.1629;3.8281,-.8167,.413;.134,1.0017,.0693;4.3601,-.3484,-.9442;1.6791,3.2938,.3973;-3.3035,-.2692,-.9919;-1.852,-2.7318,-.321;-4.8881,-.461,.9194;-3.9406,-1.8093,1.5767;-3.2304,-.1828,1.4798;-3.8613,-2.3805,-2.1864;-5.2583,-1.8157,-1.2526;-4.2842,-3.1575,-.6469;3.7092,.0375,1.0816;4.5322,-1.5072,.8845;2.5253,-2.5045,.1951;3.6566,.3507,-1.4005;5.3225,.1578,-.8233;4.5003,-1.1935,-1.6239;1.651,4.3836,.4403;2.3172,2.9695,-.4231;2.0587,2.8932,1.3359; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ametryn CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 836 A 746 A 746 1071 836 61 61 1131.1861807995 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0270663657 0.000000 4.923561 0.000000 4.997542 4.593542 0.000000 4.437613 2.297048 2.297213 0.000000 2.610789 2.314946 4.037554 2.392083 0.000000 2.682712 4.038074 2.314932 2.392614 2.382882 0.000000 5.193439 1.465051 5.953914 3.684076 2.825637 5.026769 0.000000 5.372641 2.478781 6.493005 4.353728 3.318535 5.458079 1.533631 0.000000 6.625200 2.433189 6.983494 4.694835 4.245423 6.342413 1.528948 2.541908 0.000000 3.855689 1.352910 3.495958 1.344682 1.348510 2.685300 2.498428 3.219908 3.712560 0.000000 3.904309 3.490529 1.355175 1.338798 2.682486 1.352683 4.754090 5.302441 5.899642 2.257448 0.000000 5.282408 5.940363 1.457988 3.672124 5.007437 2.804714 7.239849 7.734800 8.337173 4.743576 2.487654 0.000000 1.771277 3.490365 3.488293 2.667494 1.332082 1.329573 4.155065 4.536580 5.560371 2.246649 2.245848 4.131739 0.000000 5.497704 6.521304 2.499008 4.381607 5.479685 3.333744 7.776806 8.484203 8.798560 5.333235 3.247625 1.531054 4.550804 0.000000 1.825227 6.270547 4.877236 5.164680 4.022063 2.849445 6.798677 6.989518 8.226163 5.020802 4.194630 4.638432 2.783649 4.717303 0.000000 4.588059 2.061845 6.122182 3.964340 2.528368 4.858220 1.092262 2.146066 2.152531 2.663047 4.837335 7.289235 3.815469 7.664128 6.281048 0.000000 5.801252 1.009241 4.611388 2.405463 3.200575 4.555545 2.144415 3.031790 2.590658 2.001521 3.732999 6.039024 4.246886 6.682740 7.020926 2.936231 0.000000 5.872282 3.423454 7.530248 5.390258 4.094172 6.340130 2.173777 1.093945 2.799655 4.189136 6.301691 8.738115 5.299357 9.434709 7.582810 2.490094 3.989125 0.000000 6.180535 2.765446 6.612829 4.518670 4.015046 5.913733 2.175442 1.094769 2.797060 3.618561 5.558052 7.917908 5.174668 8.797251 7.682137 3.062009 2.969006 1.774219 0.000000 4.546234 2.721485 6.036831 4.096808 2.786804 4.790238 2.167193 1.091259 3.484374 2.983431 4.820617 7.166757 3.835579 7.969849 6.112436 2.474332 3.411856 1.771850 1.777521 0.000000 6.807704 2.682430 6.937818 4.726925 4.454290 6.402303 2.176277 3.494171 1.092700 3.862735 5.913061 8.266142 5.700022 8.559442 8.340863 2.489071 2.764125 3.792664 3.807032 4.320780 0.000000 7.073130 3.386492 7.968402 5.675720 4.899153 7.139236 2.165082 2.774805 1.092213 4.589009 6.826246 9.291668 6.225960 9.734564 8.772556 2.506190 3.648319 2.586488 3.121156 3.774303 1.772690 0.000000 7.322032 2.715702 7.094197 4.844674 4.825580 6.751108 2.175910 2.812554 1.096030 4.066471 6.133835 8.509551 6.110045 9.094158 8.847098 3.069673 2.490624 3.176265 2.622954 3.805549 1.775553 1.765228 0.000000 4.737905 6.141796 2.074427 3.982542 4.882078 2.555731 7.326952 7.652766 8.559745 4.862634 2.690012 1.091252 3.838834 2.162446 3.897877 7.319246 6.368932 8.613250 7.885200 6.954509 8.592966 9.449834 8.780118 0.000000 6.306498 6.644817 2.063201 4.350214 5.932965 3.810841 7.998815 8.440656 9.036205 5.534201 3.318697 1.093102 5.128697 2.171734 5.606018 8.151786 6.611428 9.478269 8.506470 7.897250 8.980209 10.025808 9.099358 1.761300 0.000000 5.861914 4.614016 1.008120 2.407983 4.556584 3.200692 6.052114 6.655944 6.908289 3.741131 2.001803 2.143214 4.245960 3.051729 5.863276 6.354579 4.413500 7.723948 6.648416 6.337950 6.817325 7.947041 6.892429 2.940958 2.344679 0.000000 4.673397 6.102521 2.767989 4.162058 4.841010 2.824271 7.244738 8.005628 8.299655 4.886293 3.043899 2.163545 3.872101 1.091707 3.975524 6.999594 6.404068 8.891136 8.440874 7.484108 8.037191 9.175576 8.713924 2.502331 3.072396 3.460910 0.000000 6.041013 7.563605 3.434867 5.417821 6.376410 4.124064 8.789876 9.441417 9.853566 6.339007 4.219340 2.170552 5.331942 1.094130 4.959713 8.638204 7.750860 10.376686 9.769139 8.864109 9.625164 10.771858 10.164248 2.499148 2.512639 3.993656 1.773574 0.000000 6.274065 6.627997 2.778913 4.535276 5.918578 4.014496 7.943178 8.785026 8.807799 5.574964 3.631805 2.177794 5.172114 1.093583 5.672785 7.883713 6.664528 9.754312 9.048403 8.391583 8.464173 9.785487 9.054302 3.075861 2.528175 2.988002 1.773741 1.772863 0.000000 2.367513 7.164336 5.957537 6.214418 4.865844 3.932039 7.549983 7.668885 8.979695 5.970093 5.280863 5.637718 3.725047 5.625609 1.090978 6.945994 7.967435 8.152237 8.420855 6.764653 9.112526 9.435897 9.657985 4.851434 6.572691 6.947729 4.865727 5.738789 6.594177 0.000000 2.433210 6.375631 4.542914 5.072865 4.247037 2.757431 7.039654 7.441305 8.382161 5.094322 4.012771 4.161422 2.980086 3.931093 1.088733 6.511897 7.063837 8.092338 8.123864 6.658338 8.360969 8.998592 9.009366 3.577522 5.163050 5.512763 3.099635 4.134949 4.851658 1.785712 0.000000 2.432860 6.381157 4.538986 5.074241 4.244957 2.763589 7.012393 7.058351 8.479509 5.094981 4.015224 4.212633 2.981025 4.582897 1.088782 6.646275 7.048437 7.725428 7.626591 6.120241 8.675569 9.078198 8.987518 3.308205 5.068116 5.536705 4.062704 4.774591 5.605621 1.785920 1.779454 0.000000 C9H17N5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.19479999999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7904,2.7309,.1706;2.4065,-1.0135,.148;-2.0167,-2.0663,-.5061;.2049,-1.5791,-.1831;.8522,.702,.1324;-1.4457,.1529,-.1773;3.5559,-.1108,.2501;3.921,.4901,-1.1129;4.7238,-.8731,.8767;1.1193,-.6155,.0256;-1.0557,-1.1384,-.2781;-3.4471,-1.7841,-.5074;-.4413,1.0007,.0231;-4.041,-1.6429,.8967;-2.6038,2.7525,-.035;3.2559,.7008,.9166;2.5688,-1.9949,-.0228;4.7525,1.1937,-1.0115;4.2194,-.2965,-1.8134;3.0662,1.0259,-1.5289;4.4555,-1.2651,1.8608;5.5877,-.2147,.9907;5.0292,-1.712,.241;-3.6105,-.8667,-1.0752;-3.9343,-2.5978,-1.051;-1.698,-3.0226,-.4889;-3.5575,-.8197,1.4261;-5.1137,-1.4351,.8387;-3.9003,-2.5593,1.4767;-2.8993,3.7995,.046;-3.0864,2.1675,.7463;-2.8844,2.3602,-1.0112; 0.7337208 0.3208162 0.2369421 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 746 RedAO= T EigKep= 4.38D-06 NBF= 746 NBsUse= 746 1.00D-06 EigRej= -1.00D+00 NBFU= 746 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 824 824 824 824 824 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1025.43087309842 -1025.47606241928 -0.045189320869 -1025.47590344960 0.000158969689 -1025.47639328046 -0.000489830859 -1025.47640802267 -0.000014742218 -1025.47641242745 -0.000004404777 -1025.47641285096 -0.000000423504 -1025.47641287252 -0.000000021560 -1025.47641287943 -0.000000006914 -1025.47641287976 -0.000000000330 -1025.47641287988 -0.000000000121 -1025.47641288 11 1.021922177221e+03 -4.668812551881e+03 1.490254847347e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414165237 LenY= 1413465505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT6229.300S Fri Sep 6 22:08:38 2024 -88.85048 -14.33621 -14.33197 -14.29702 -14.29456 -14.29438 -10.27574 -10.27401 -10.26559 -10.21191 -10.20973 -10.19001 -10.16768 -10.16311 -10.15626 -7.93567 -5.89924 -5.89540 -5.89065 -1.02534 -0.96496 -0.93345 -0.88053 -0.86349 -0.78536 -0.78050 -0.75667 -0.69507 -0.68567 -0.66534 -0.62506 -0.61605 -0.60452 -0.55056 -0.53506 -0.50461 -0.47903 -0.47102 -0.45488 -0.45124 -0.44240 -0.43784 -0.42696 -0.42341 -0.40933 -0.39762 -0.39226 -0.38552 -0.38121 -0.36923 -0.36347 -0.35767 -0.34963 -0.34398 -0.33772 -0.32909 -0.26610 -0.26249 -0.24441 -0.23929 -0.23184 -0.02128 -0.00608 0.00195 0.00250 0.00760 0.02178 0.02288 0.02357 0.02913 0.03299 0.04078 0.04789 0.05068 0.05352 0.05998 0.06081 0.06427 0.06734 0.07155 0.07619 0.07851 0.08213 0.08411 0.09033 0.09843 0.10009 0.10696 0.10766 0.11377 0.11657 0.11866 0.12011 0.12529 0.13299 0.13451 0.13710 0.14277 0.14892 0.15672 0.16339 0.16447 0.16669 0.16802 0.17381 0.17626 0.18167 0.18522 0.19069 0.19196 0.19459 0.20089 0.20672 0.21107 0.21384 0.21570 0.21950 0.22151 0.22396 0.23154 0.23388 0.23891 0.24141 0.24531 0.24924 0.25152 0.25679 0.25862 0.26133 0.26577 0.27017 0.27490 0.27513 0.27699 0.28305 0.29202 0.29357 0.29537 0.30195 0.30545 0.30776 0.31133 0.32036 0.32405 0.32499 0.32954 0.33595 0.34175 0.34265 0.34828 0.34912 0.35243 0.35888 0.36317 0.36588 0.36901 0.37435 0.37794 0.38411 0.38923 0.39146 0.40410 0.40768 0.40857 0.41845 0.42644 0.42761 0.43175 0.43928 0.44815 0.44909 0.46550 0.46847 0.46941 0.47667 0.49079 0.49383 0.50106 0.50481 0.51202 0.51999 0.52317 0.52848 0.53419 0.53929 0.54636 0.54966 0.55491 0.56020 0.57006 0.57483 0.58091 0.58252 0.59561 0.59723 0.60742 0.60866 0.61543 0.61809 0.62613 0.62848 0.63420 0.64199 0.64880 0.65099 0.65594 0.66031 0.66787 0.66942 0.67338 0.67805 0.68261 0.68357 0.68764 0.69539 0.69979 0.70546 0.70802 0.70974 0.71259 0.72110 0.72558 0.72671 0.72957 0.73747 0.73853 0.74685 0.75831 0.76092 0.76354 0.77186 0.78003 0.78448 0.78578 0.79860 0.80025 0.80140 0.82025 0.82534 0.83218 0.83456 0.83733 0.84172 0.85807 0.86610 0.86920 0.87418 0.87993 0.88500 0.89376 0.91037 0.91485 0.92581 0.92731 0.93216 0.93581 0.95292 0.96450 0.96990 0.97662 0.98724 0.98992 1.00211 1.00429 1.00969 1.02328 1.02723 1.03141 1.04078 1.04865 1.05857 1.06235 1.06828 1.07735 1.07952 1.08893 1.09482 1.10239 1.10477 1.10902 1.11325 1.12274 1.12968 1.13653 1.13793 1.13942 1.15030 1.15291 1.16201 1.16365 1.17191 1.17731 1.18204 1.18579 1.19952 1.20148 1.20502 1.20908 1.21673 1.22758 1.23186 1.24385 1.24908 1.26327 1.26681 1.27125 1.27610 1.27700 1.29054 1.29765 1.30141 1.31107 1.32189 1.33282 1.33665 1.34638 1.35094 1.36056 1.36574 1.36868 1.38030 1.38969 1.39664 1.40207 1.40690 1.41771 1.42318 1.42899 1.44901 1.45225 1.45588 1.46245 1.46666 1.47732 1.48891 1.49369 1.50090 1.50935 1.51542 1.52488 1.53520 1.53841 1.54815 1.54960 1.57482 1.58819 1.59167 1.60411 1.60684 1.61102 1.62866 1.64449 1.64771 1.65877 1.68328 1.69721 1.70450 1.71832 1.73655 1.73919 1.75287 1.76681 1.77661 1.77982 1.78847 1.80249 1.81733 1.82457 1.83724 1.85000 1.85415 1.86832 1.87797 1.88633 1.89871 1.91562 1.92182 1.92499 1.93171 1.95038 1.96720 1.97666 1.98943 2.00369 2.01141 2.01942 2.03572 2.03708 2.05074 2.06050 2.06648 2.08147 2.08867 2.10249 2.10611 2.11282 2.11650 2.13902 2.14401 2.16202 2.17267 2.17569 2.18762 2.20165 2.20328 2.22117 2.24226 2.25615 2.26127 2.28793 2.30039 2.31346 2.32011 2.34140 2.35664 2.36723 2.38554 2.41721 2.42655 2.42991 2.46771 2.48740 2.50271 2.50900 2.53266 2.55275 2.55921 2.59737 2.62197 2.63185 2.65978 2.67449 2.69282 2.70496 2.71661 2.73289 2.74472 2.75724 2.76464 2.77125 2.77692 2.79507 2.80967 2.82200 2.83242 2.84470 2.86301 2.87967 2.88691 2.89202 2.90360 2.91424 2.91574 2.93074 2.93788 2.95096 2.95624 2.95881 2.96869 2.97981 2.98914 2.99758 3.00319 3.02947 3.04519 3.05552 3.06211 3.07208 3.09590 3.11041 3.11467 3.12620 3.14091 3.14923 3.15523 3.15868 3.16803 3.17923 3.20018 3.20340 3.20977 3.22511 3.24305 3.25195 3.25908 3.26422 3.27342 3.28760 3.29329 3.30520 3.31381 3.32475 3.33665 3.34752 3.35473 3.35648 3.36693 3.39248 3.39275 3.39897 3.40531 3.41160 3.42414 3.44076 3.47297 3.49004 3.50468 3.50755 3.52637 3.55123 3.56709 3.58563 3.59194 3.59988 3.60801 3.61880 3.63510 3.64666 3.66732 3.67218 3.69584 3.69862 3.71729 3.72657 3.74567 3.77120 3.79492 3.79927 3.80939 3.83484 3.86165 3.87749 3.88177 3.91662 3.92033 3.93330 3.95899 3.96811 3.98776 4.01211 4.03361 4.04076 4.05351 4.08099 4.09321 4.10557 4.12221 4.13142 4.15153 4.17306 4.18498 4.19534 4.20670 4.21132 4.22194 4.24474 4.25291 4.26260 4.26807 4.27236 4.28042 4.28536 4.29618 4.30077 4.30676 4.30801 4.32517 4.33253 4.33465 4.33888 4.34657 4.36289 4.37035 4.37825 4.39647 4.40339 4.40663 4.42278 4.45309 4.46044 4.46807 4.47811 4.48660 4.49590 4.50244 4.51561 4.52700 4.54981 4.55484 4.56079 4.56792 4.57357 4.58599 4.59434 4.60527 4.62062 4.63373 4.64986 4.67205 4.69016 4.70800 4.71492 4.73108 4.75022 4.75587 4.77699 4.78494 4.80174 4.80922 4.81789 4.82737 4.84898 4.85072 4.92379 4.95624 4.97230 4.97842 5.01274 5.04716 5.06797 5.10590 5.11769 5.16326 5.17243 5.20441 5.25282 5.29104 5.30392 5.39552 5.42408 5.44440 5.48791 5.50168 5.51687 5.57955 5.63965 5.69376 5.70312 5.73305 5.75578 5.76260 5.77849 5.78228 5.78795 5.80431 5.82158 5.84907 5.92746 6.07345 6.09159 6.19185 6.27025 6.27752 6.31662 6.52927 6.60343 7.13577 7.15751 7.17144 7.19356 7.19786 7.20875 7.22521 7.24413 7.28571 7.30261 7.33818 7.35575 7.37145 7.39056 7.40115 7.40903 7.42154 7.46905 7.49204 7.52623 7.54922 7.62892 7.65215 7.67934 7.69220 7.77191 7.79591 7.84391 7.86316 7.88997 7.92722 7.93501 7.95162 7.98422 8.07632 8.08042 8.11038 8.15074 8.22437 8.23136 8.26130 8.28052 8.35888 8.40764 8.49844 8.56693 8.57379 10.37187 10.38229 10.39627 10.44999 10.45555 10.50978 10.59411 10.60263 10.61869 10.61917 10.72719 10.73745 10.78742 10.83334 10.86141 10.89619 11.05852 11.15068 11.23451 11.25125 11.36120 11.43179 11.51469 11.52831 11.80551 17.46449 17.95115 17.97682 24.18446 24.26592 24.29630 24.39785 24.47646 24.52168 25.01539 25.19952 25.25236 36.15216 36.17312 36.29418 36.31522 36.43977 189.52588 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S N N N N N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.186536 -0.736016 -0.813955 -1.053661 -0.873927 -0.856136 0.035855 -0.367185 -0.342927 1.098676 1.189541 0.080336 0.905643 -0.394682 -0.474918 0.152537 0.227812 0.151481 0.147564 0.165343 0.138425 0.153350 0.153469 0.163694 0.130421 0.227425 0.162400 0.141027 0.139455 0.167915 0.183269 0.184307 -0.00000 -0.8057 -2.0435 -0.2158 2.2072 -81.5121 -95.0396 -101.4512 -1.2934 1.4283 0.3251 11.1556 -2.3720 -8.7836 -1.2934 1.4283 0.3251 3.3619 -20.2831 -0.0942 -26.5459 -10.9126 -0.7876 -1.3308 -2.2301 -4.2742 -1.1691 -4220.8228 -1663.6898 -330.4953 11.1282 40.6749 -17.6981 16.1823 12.0105 -1.7241 -935.6693 -803.8139 -362.9474 20.2965 8.6676 -1.8592 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES24 ALCAMI 2024-09-06T00:00:00.000 0 Single Point ametryn CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1025.4764129 RMSD=4.362e-09 Dipole=0.5408255,-0.6793197,0.0103443 Quadrupole=6.8530091,-0.4360711,-6.416938,3.4872769,1.5558176,0.7973433 PG=C01 [X(C9H17N5S1)] 0 -0.0453192566 2.7631280176 0.1214465451 0 -1.9873588784 -1.7334341797 -0.3794205048 0 2.5458405229 -1.5052641027 0.3267429872 0 0.2812762563 -1.6599664124 -0.0268183374 0 -1.0121535149 0.3500785175 -0.1207207332 0 1.3437721763 0.4700002307 0.2159659452 0 -3.3523162728 -1.2034342331 -0.4280691564 0 -3.8857353113 -0.8954864557 0.9764438269 0 -4.2384416156 -2.1992464504 -1.1769498829 0 -0.8767911142 -0.9908590011 -0.1659067965 0 1.3539067398 -0.8816041859 0.1629116846 0 3.8281104663 -0.8167305234 0.4129681198 0 0.1340051787 1.0017222605 0.0693389968 0 4.3600938037 -0.3483961628 -0.9441549823 0 1.6791241956 3.2938244829 0.3973277854 0 -3.3034762212 -0.2692239842 -0.9918980836 0 -1.8519797395 -2.7318462833 -0.3210037154 0 -4.8880627881 -0.4609799347 0.9193539958 0 -3.9406478495 -1.8093469296 1.5767465036 0 -3.2303805792 -0.1827824622 1.4798425585 0 -3.8613092752 -2.3805171396 -2.1863588348 0 -5.2583016426 -1.8157259234 -1.2526280752 0 -4.2842369369 -3.1574663731 -0.6468555302 0 3.7092225471 0.0374572781 1.0815933789 0 4.5322222098 -1.5072114065 0.8844913593 0 2.5253473781 -2.5045368396 0.1950600092 0 3.6566300703 0.3506836627 -1.4004995188 0 5.322517361 0.1578145542 -0.8232784043 0 4.500319015 -1.1934730981 -1.6239379281 0 1.6510164949 4.3835940624 0.4402734862 0 2.3171865322 2.9695072907 -0.4230590747 0 2.0587356654 2.893233351 1.3358734457