Gaussian 16 GINC-CIBELES19 ALCAMI Optimization orbencarb CONF21 gas EM64L-G16RevC.01 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 32 32 68 68 464 (5D, 7F) 6-311+G(d,p) 90 90 C1[X(C12H16ClNOS)] C1[X(C12H16ClNOS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 241.65249999999986 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;3;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6623,-1.9702,-.246;.5807,-1.2057,.786;1.536,1.1844,1.3908;2.9311,-.1181,.1781;3.9397,.9334,.1623;3.1585,-1.3227,-.6001;1.7697,.1442,.818;3.7109,2.0057,-.8928;2.6482,-1.2522,-2.0326;-.8222,-.3694,1.5826;-1.6606,.3956,.6087;-2.5364,-.2427,-.2668;-1.5838,1.784,.5449;-3.3161,.4659,-1.1655;-2.3564,2.5075,-.3491;-3.2242,1.8477,-1.2049;3.9782,1.3935,1.1492;4.9052,.4501,.0041;4.2331,-1.5119,-.5944;2.7148,-2.1784,-.087;3.7269,1.5947,-1.9016;2.755,2.5039,-.7409;4.4945,2.7617,-.8316;3.1619,-.4816,-2.6061;2.8138,-2.205,-2.5362;1.5795,-1.0429,-2.0577;-.4329,.281,2.363;-1.3905,-1.166,2.0619;-.8959,2.2955,1.2046;-3.9886,-.0618,-1.8277;-2.278,3.5859,-.3775;-3.8326,2.4032,-1.9059; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6485901/Gau-572258.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6485901/" 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 orbencarb CONF21 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 35 32 16 14 12 12 12 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 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 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 -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 2 2 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 12 7 10 7 5 6 7 8 17 18 9 19 20 21 22 23 24 25 26 11 27 28 12 13 14 15 29 16 30 16 31 32 1.7322 1.7992 1.8172 1.2103 1.4571 1.4521 1.3516 1.5217 1.0895 1.0912 1.5223 1.0911 1.0919 1.0894 1.0886 1.0906 1.0893 1.0903 1.0893 1.4956 1.0879 1.0896 1.3932 1.3919 1.3848 1.3856 1.0816 1.3854 1.0813 1.386 1.0816 1.0818 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 7 5 5 6 4 4 4 8 8 17 4 4 4 9 9 19 2 2 3 5 5 5 21 21 22 6 6 6 24 24 25 2 2 2 11 11 27 10 10 12 1 1 11 11 11 15 12 12 16 13 13 16 14 14 15 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 6 7 7 8 17 18 17 18 18 9 19 20 19 20 20 3 4 4 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 12 13 13 11 14 14 15 29 29 16 30 30 16 31 31 15 32 32 99.0385 118.9759 117.3784 123.3156 114.325 108.6241 107.1223 109.6252 110.1561 106.6849 114.4174 107.1789 109.549 110.0638 110.0143 105.1789 121.7139 114.4468 123.8281 111.9636 110.9627 109.9654 108.3498 107.6384 107.811 111.7213 110.0741 111.0656 107.6643 108.34 107.8305 112.5025 108.2616 105.0115 111.2172 111.5925 107.9522 121.8179 120.6054 117.576 119.6785 118.5002 121.8211 121.3102 118.6078 120.079 119.4393 119.8638 120.6969 119.932 119.8148 120.2531 119.9196 119.5613 120.5192 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 D65 D66 D67 D68 D69 10 10 7 7 7 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 2 2 27 27 28 28 10 10 13 13 10 10 12 12 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 4 11 27 28 8 17 18 8 17 18 9 19 20 9 19 20 2 3 2 3 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 12 13 12 13 12 13 1 14 1 14 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 6.5179 -174.6554 86.113 -37.1993 -152.3199 92.6588 -144.5693 -29.6814 -80.9649 41.807 156.6948 -89.1492 33.1748 146.7903 84.0734 -153.6026 -39.9871 179.881 -1.3205 6.5575 -174.6441 -61.2766 59.923 179.1115 176.4965 -62.3039 56.8846 59.3939 -179.4065 -60.218 63.0146 -177.425 -58.0771 -57.7248 61.8355 -178.8165 -173.1736 -53.6132 65.7347 75.0241 -104.679 -163.3298 16.9671 -42.7168 137.5801 -0.3815 179.7741 179.3302 -0.5142 -179.8213 0.8153 0.4634 -178.9001 -179.569 0.4264 0.2772 -179.7275 -0.1801 179.9423 179.1741 -0.7035 0.0257 -179.982 -179.9696 0.0227 -0.0728 179.935 179.8042 -0.188 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 480 A 464 A 735 480 1360.9339208541 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= 464 RedAO= T EigKep= 1.05D-06 NBF= 464 NBsUse= 464 1.00D-06 EigRej= -1.00D+00 NBFU= 464 Berny optimization. local minimum Step number 14 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00460 0.00475 0.00556 0.00775 0.00975 0.01241 0.01530 0.01849 0.02116 0.02203 0.02242 0.02267 0.02276 0.02281 0.02284 0.02294 0.02358 0.04066 0.04209 0.04996 0.05460 0.05572 0.05596 0.05729 0.05777 0.06389 0.06746 0.08135 0.09686 0.09823 0.11670 0.12861 0.13100 0.14154 0.14978 0.15816 0.15976 0.15998 0.16001 0.16004 0.16004 0.16014 0.16031 0.16080 0.20024 0.21619 0.21951 0.22035 0.22469 0.23145 0.24146 0.24643 0.24912 0.25113 0.25458 0.26565 0.29169 0.30144 0.30461 0.31664 0.33558 0.34278 0.34665 0.34680 0.34752 0.34772 0.34828 0.34856 0.34880 0.34886 0.34912 0.34983 0.35234 0.35616 0.35790 0.35820 0.35838 0.36113 0.37713 0.41729 0.43318 0.44494 0.46042 0.47843 0.49591 0.50241 0.54144 0.58633 1.00976 -5.63354376e-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 D65 D66 D67 D68 D69 3.33765 3.45915 3.48766 2.30478 2.78382 2.77059 2.57028 2.89250 2.06316 2.06426 2.89230 2.06665 2.06265 2.06359 2.06128 2.06712 2.06376 2.06674 2.06330 2.83946 2.05621 2.05841 2.64693 2.64806 2.62942 2.62918 2.04606 2.63102 2.04564 2.63314 2.04813 2.04828 1.71274 2.07807 2.03880 2.16230 1.98515 1.88270 1.86598 1.91305 1.93201 1.88133 1.98991 1.87018 1.89865 1.92727 1.92278 1.84904 2.11672 2.01131 2.15516 1.94680 1.92112 1.91816 1.89746 1.88878 1.89030 1.94289 1.92087 1.92744 1.88519 1.89519 1.89092 1.97346 1.86381 1.82294 1.93692 1.95320 1.90787 2.14176 2.09407 2.04733 2.09839 2.05519 2.12961 2.11914 2.06115 2.10267 2.08416 2.08789 2.11114 2.09393 2.09081 2.09845 2.09218 2.08666 2.10434 0.12260 -3.02317 1.46609 -0.66916 -2.68939 1.73642 -2.42087 -0.40158 -1.31270 0.81319 2.83249 -1.45212 0.68595 2.67767 1.59003 -2.55508 -0.56336 3.09468 -0.05119 0.05047 -3.09540 -1.06503 1.04276 3.12329 3.10919 -1.06621 1.01431 1.03619 -3.13921 -1.05868 1.09240 -3.10113 -1.01419 -1.01409 1.07556 -3.12069 -3.05053 -0.96088 1.12606 1.40284 -1.73015 -2.78648 0.36371 -0.65000 2.50019 0.00057 -3.14016 3.13378 -0.00694 3.13714 0.01811 0.00369 -3.11534 -3.13454 0.00633 0.00620 -3.13610 0.00022 -3.14139 3.11872 -0.02289 -0.00202 3.14069 3.14030 -0.00017 -0.00111 3.13935 3.14050 -0.00222 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 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2.83224 -1.45226 0.68582 2.67757 1.59010 -2.55500 -0.56325 3.09483 -0.05098 0.05042 -3.09540 -1.06505 1.04271 3.12323 3.10922 -1.06620 1.01432 1.03619 -3.13923 -1.05872 1.09247 -3.10106 -1.01413 -1.01403 1.07563 -3.12063 -3.05049 -0.96083 1.12610 1.40283 -1.73015 -2.78651 0.36370 -0.65002 2.50019 0.00058 -3.14015 3.13377 -0.00696 3.13713 0.01813 0.00370 -3.11531 -3.13454 0.00632 0.00621 -3.13611 0.00022 -3.14139 3.11869 -0.02292 -0.00201 3.14069 3.14033 -0.00016 -0.00112 3.13935 3.14049 -0.00222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000794 0.000134 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.918258e-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 2 2 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 12 7 10 7 5 6 7 8 17 18 9 19 20 21 22 23 24 25 26 11 27 28 12 13 14 15 29 16 30 16 31 32 1.7662 1.8305 1.8456 1.2196 1.4731 1.4661 1.3601 1.5306 1.0918 1.0924 1.5305 1.0936 1.0915 1.092 1.0908 1.0939 1.0921 1.0937 1.0919 1.5026 1.0881 1.0893 1.4007 1.4013 1.3914 1.3913 1.0827 1.3923 1.0825 1.3934 1.0838 1.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 6 4 4 4 8 8 17 4 4 4 9 9 19 2 2 3 5 5 5 21 21 22 6 6 6 24 24 25 2 2 2 11 11 27 10 10 12 1 1 11 11 11 15 12 12 16 13 13 16 14 14 15 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 6 7 7 8 17 18 17 18 18 9 19 20 19 20 20 3 4 4 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 12 13 13 11 14 14 15 29 29 16 30 30 16 31 31 15 32 32 98.1325 119.0647 116.8144 123.8905 113.7407 107.8706 106.913 109.6095 110.6961 107.7923 114.0135 107.1536 108.7846 110.4246 110.1671 105.9419 121.2789 115.2393 123.4814 111.5436 110.0723 109.9024 108.7165 108.219 108.3063 111.3197 110.058 110.434 108.0132 108.5862 108.3417 113.0708 106.7884 104.4467 110.9775 111.9101 109.3131 122.7136 119.9813 117.3034 120.2286 117.7538 122.0175 121.418 118.0952 120.474 119.4134 119.6271 120.9595 119.9734 119.7945 120.2321 119.8732 119.557 120.5698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 D66 D67 D68 10 10 7 7 7 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 2 2 27 27 28 28 10 10 13 13 10 10 12 12 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 4 11 27 28 8 17 18 8 17 18 9 19 20 9 19 20 2 3 2 3 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 12 13 12 13 12 13 1 14 1 14 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 7.0243 -173.2148 84.0006 -38.34 -154.0909 99.4893 -138.7058 -23.0088 -75.2124 46.5925 162.2895 -83.2005 39.3021 153.4194 91.1019 -146.3955 -32.2782 177.3119 -2.9332 2.8917 -177.3534 -61.0215 59.7459 178.9511 178.1432 -61.0894 58.1158 59.3694 -179.8633 -60.6581 62.59 -177.6819 -58.109 -58.1032 61.6249 -178.8022 -174.7826 -55.0545 64.5184 80.3769 -99.1304 -159.6533 20.8393 -37.2421 143.2506 0.0328 -179.9176 179.5525 -0.3979 179.745 1.0376 0.2114 -178.496 -179.5961 0.363 0.3555 -179.6855 0.0125 -179.9885 178.6894 -1.3116 -0.1155 179.9485 179.9261 -0.01 -0.0637 179.8717 179.9373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0338640069 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 0 241.65249999999986 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2.783937 2.164663 3.850401 2.994872 1.088558 3.973440 5.143027 5.075785 5.980596 4.582200 6.418123 5.126387 6.033011 2.510312 3.065338 4.281748 4.727876 1.765941 0.000000 8.599639 5.802961 4.022330 3.428797 2.153638 4.303560 4.122708 1.090553 4.578485 6.625609 6.749623 7.666722 6.308393 8.147875 6.872551 7.781620 2.462095 2.492037 4.288191 5.303368 1.759603 1.760823 0.000000 6.458131 4.323546 4.625372 2.817303 3.204932 2.175176 3.748879 3.069781 1.089258 5.781935 5.861823 6.164401 6.130517 6.703587 6.669387 6.940620 4.276001 3.274185 2.501171 3.069942 2.264191 3.543724 3.929875 0.000000 5.940305 4.125762 5.342423 3.425850 4.289472 2.155405 4.225998 4.608207 1.090326 5.792578 6.055849 6.133871 6.689030 6.825517 7.329495 7.392840 5.280773 4.228110 2.503077 2.451331 3.959043 5.039868 5.513495 1.759561 0.000000 4.704813 3.018396 4.105467 2.771446 3.795397 2.167063 3.116883 3.897921 1.089291 4.412907 4.435927 4.559406 4.977071 5.199977 5.569226 5.670897 4.687592 4.188120 3.066390 2.542001 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3.271043 3.995588 4.866827 1.773396 1.771950 0.000000 4.153356 2.397968 2.366191 4.042562 4.945911 4.958878 2.694140 5.441237 5.710850 1.088098 2.147634 3.418218 2.630751 4.573947 4.011242 4.807175 4.740159 5.880318 5.798656 4.672175 5.962591 4.793685 6.286029 6.312048 6.506684 5.207060 0.000000 2.762731 2.365539 3.831415 4.880492 6.084489 5.352439 3.671746 6.627551 5.925793 1.089261 2.160024 2.760730 3.356878 4.118951 4.539849 4.844787 6.085893 6.904453 6.271606 4.774824 6.928897 6.062536 7.591480 6.733627 6.495390 5.294801 1.776071 0.000000 4.887112 3.750033 2.484007 4.444762 4.879068 5.591248 3.276191 4.676830 5.931685 2.684571 2.136578 3.370405 1.082731 3.864496 2.153131 3.395770 4.759458 5.960857 6.474433 5.725591 5.175495 3.699549 5.388705 6.190438 6.905551 5.289787 2.371412 3.632295 0.000000 2.818553 5.505568 6.536108 7.314431 8.282354 7.581603 6.421892 7.942192 7.107275 4.691663 3.414016 2.144086 3.864334 1.082504 3.398704 2.158911 8.692311 9.143811 8.673602 7.401538 7.752883 7.186859 8.882949 7.600865 7.587123 6.028481 5.518748 4.820114 4.946808 0.000000 5.619155 5.678752 4.692285 6.246407 6.508897 7.236507 5.322698 5.765780 7.102382 4.661579 3.411957 3.853448 2.146847 3.394984 1.083824 2.153373 6.589695 7.551711 8.168616 7.510213 5.986634 4.709229 6.343758 7.160524 8.040056 6.284505 4.683639 5.461678 2.479054 4.299331 0.000000 4.855208 6.358160 6.356657 7.481039 8.053632 8.094222 6.608378 7.342996 7.621855 5.404183 3.901813 3.384868 3.397259 2.145255 2.157002 1.083904 8.367538 9.009162 9.134456 8.212455 7.247944 6.421300 8.078971 7.809055 8.339139 6.606428 5.870687 5.909449 4.297638 2.483872 2.490371 0.000000 C12H16ClNOS 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 0 241.65249999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;3;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0687,-1.9106,.258;-.4493,-1.3856,-.7382;-1.4317,.9879,-1.485;-2.8369,-.238,-.1847;-3.8196,.8594,-.2003;-3.1106,-1.4277,.6271;-1.6695,-.0257,-.8496;-3.4571,2.0244,.7239;-2.7289,-1.2769,2.1016;.9606,-.5409,-1.5778;1.7595,.3323,-.6521;2.7331,-.177,.2167;1.5365,1.7155,-.6276;3.4636,.6449,1.0693;2.2553,2.5511,.2214;3.2212,2.0159,1.0712;-3.9037,1.2191,-1.2277;-4.7825,.4277,.0821;-4.1777,-1.6463,.5296;-2.5887,-2.2802,.1886;-3.3967,1.7053,1.7665;-2.4958,2.4491,.4316;-4.216,2.8086,.6497;-3.309,-.4868,2.5831;-2.9211,-2.2114,2.6363;-1.6679,-1.0378,2.1982;.5372,.0413,-2.3938;1.5591,-1.3534,-1.9877;.7695,2.1198,-1.276;4.2106,.2105,1.7213;2.0612,3.6174,.2188;3.7883,2.6582,1.7351; 0.6503947 0.2616092 0.2263714 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= 476 476 476 476 476 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= 464 RedAO= T EigKep= 1.10D-06 NBF= 464 NBsUse= 464 1.00D-06 EigRej= -1.00D+00 NBFU= 464 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= 476 476 476 476 476 MxSgAt= 32 MxSgA2= 32. 1 -7.01835719e-01 1.21157866e-01 6.51456858e-01 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 17 16 8 7 6 6 6 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 -0.003595070 -0.015204339 -0.001322254 -0.000211674 -0.012326521 -0.001070346 -0.003636359 0.014933610 0.007450314 0.003258211 -0.000419099 -0.000268052 0.007193096 0.003021421 0.001655005 0.003172721 -0.007463940 -0.001547149 0.000401760 -0.004359457 -0.001326870 -0.000572818 0.003410095 -0.002998112 -0.001196941 -0.000196584 -0.004635373 -0.003840716 0.001923669 0.006954448 0.001020715 -0.000106155 0.002995915 -0.000317173 0.005655688 -0.000739884 0.003054917 0.003915662 0.003412027 -0.003767141 -0.001724555 -0.003818303 0.000846119 0.005089173 -0.000038944 -0.002927181 0.002824355 -0.003544712 -0.001855782 0.000360880 0.001472744 0.001111328 -0.000928245 -0.000601021 0.001593920 0.000060467 -0.000079711 -0.000904393 0.000106353 0.000681759 0.000005361 -0.001137060 -0.001407003 -0.002116085 0.000016705 0.001148475 0.001850791 0.001578604 0.000420439 0.000982776 0.001425859 -0.000412148 0.000448452 -0.002284825 -0.000918065 -0.001468421 0.000443644 0.000530511 0.001567689 0.000923810 -0.000772533 -0.000225514 -0.000897220 -0.000516394 0.001434990 -0.000123487 0.000762686 -0.000505553 -0.000926987 -0.000424972 0.000089585 0.001589280 -0.000003624 -0.000891610 0.000819200 -0.001038855 0.015204339 0.003513058 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1455.55237643026 -1455.55237701885 -0.000000588594 -1455.55237701919 -0.000000000336 -1455.55237702560 -0.000000006413 -1455.55237702617 -0.000000000570 -1455.55237702623 -0.000000000065 -1455.55237702629 -0.000000000057 -1455.55237702624 0.000000000048 -1455.55237702628 -0.000000000038 -1455.55237702631 -0.000000000028 -1455.55237703 10 1.451234299074e+03 -6.124438549308e+03 1.870228837524e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415107548 LenY= 1414876668 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) PT29340.900S 2024-09-12T06:05:57.000 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 Cl S O N C C C 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 0.385251 0.328093 -0.272150 0.226716 -0.217261 -0.265514 -0.648789 -0.366071 -0.390589 -0.740485 0.107799 0.845709 -0.363227 -0.600731 -0.288178 -0.179597 0.170863 0.130337 0.143754 0.164967 0.123295 0.167368 0.139557 0.130440 0.141327 0.162591 0.199690 0.213300 0.151071 0.143648 0.127656 0.129159 -0.00000 -101.55389 -88.85489 -19.10273 -14.35390 -10.29731 -10.24024 -10.22190 -10.21440 -10.20961 -10.20006 -10.18867 -10.18649 -10.18222 -10.18149 -10.17273 -10.16618 -9.46862 -7.94136 -7.23305 -7.22353 -7.22317 -5.90506 -5.90124 -5.89553 -1.05779 -0.95088 -0.89885 -0.84090 -0.81205 -0.78381 -0.76437 -0.74720 -0.73651 -0.68070 -0.65310 -0.63941 -0.61662 -0.59301 -0.54760 -0.52141 -0.50639 -0.49182 -0.48497 -0.46903 -0.46360 -0.44425 -0.44238 -0.43818 -0.43550 -0.42969 -0.41578 -0.40763 -0.39996 -0.38917 -0.38743 -0.37512 -0.37217 -0.36977 -0.36417 -0.35527 -0.34549 -0.33560 -0.31818 -0.26965 -0.26423 -0.26258 -0.25215 -0.24265 -0.03220 -0.02412 -0.00604 0.00086 0.00312 0.01127 0.01480 0.01918 0.02377 0.02729 0.03124 0.04010 0.04217 0.04654 0.04985 0.05431 0.05556 0.06425 0.06555 0.06992 0.07186 0.07610 0.07920 0.08600 0.08967 0.09112 0.09513 0.10059 0.10350 0.10723 0.11269 0.11548 0.12095 0.12384 0.12859 0.13036 0.13626 0.13923 0.14541 0.14767 0.15089 0.15572 0.16078 0.16397 0.16510 0.16798 0.17234 0.17372 0.17999 0.18124 0.18612 0.19268 0.19481 0.19630 0.19809 0.20037 0.20425 0.20553 0.21155 0.21821 0.21839 0.22132 0.22436 0.22792 0.23041 0.23484 0.23679 0.24214 0.24379 0.24667 0.25291 0.26077 0.26133 0.26611 0.26903 0.27197 0.27595 0.28060 0.28112 0.29204 0.29837 0.29951 0.30206 0.30894 0.31689 0.32371 0.32719 0.33573 0.34177 0.34638 0.34869 0.35419 0.36596 0.36994 0.37402 0.38157 0.39207 0.40323 0.40558 0.41726 0.42155 0.43263 0.44638 0.45446 0.46733 0.47757 0.48307 0.49405 0.50084 0.50213 0.51653 0.52507 0.53173 0.53862 0.54460 0.55101 0.55911 0.56655 0.56825 0.57637 0.58485 0.58958 0.59674 0.60695 0.61172 0.61650 0.62408 0.63707 0.63824 0.64850 0.65681 0.66654 0.67470 0.67577 0.67925 0.68542 0.68964 0.69740 0.70063 0.70827 0.71062 0.71715 0.71954 0.72400 0.73703 0.74030 0.74452 0.75045 0.76124 0.76508 0.78994 0.79676 0.80632 0.81619 0.82102 0.83121 0.83331 0.84031 0.85330 0.86771 0.86943 0.87743 0.88430 0.89111 0.90087 0.90487 0.91483 0.92256 0.92896 0.94546 0.96036 0.96947 0.98477 0.98852 0.99719 1.00501 1.01634 1.02940 1.04436 1.05286 1.06547 1.07215 1.09751 1.09926 1.11615 1.12912 1.13475 1.14439 1.16980 1.22193 1.22772 1.22978 1.25573 1.27125 1.28066 1.29759 1.30196 1.32226 1.33411 1.34215 1.36859 1.38211 1.40765 1.43704 1.44932 1.45862 1.47158 1.48200 1.48757 1.50426 1.51638 1.52052 1.53557 1.53634 1.55265 1.55416 1.56524 1.56657 1.57052 1.58814 1.59898 1.60124 1.60883 1.61374 1.63449 1.64765 1.65787 1.66924 1.67930 1.68699 1.69130 1.70171 1.71118 1.71721 1.73176 1.74248 1.74583 1.75937 1.77119 1.78582 1.79069 1.80758 1.82264 1.83116 1.83815 1.84607 1.86771 1.87366 1.89083 1.89807 1.90793 1.91775 1.92604 1.93195 1.93961 1.96078 1.97265 2.00150 2.01061 2.01618 2.04526 2.05776 2.06413 2.07219 2.07390 2.10007 2.11574 2.13243 2.15037 2.18363 2.20575 2.21811 2.22966 2.26920 2.27555 2.28826 2.32045 2.32173 2.33029 2.33060 2.34830 2.36238 2.38253 2.40401 2.42917 2.44777 2.45456 2.47088 2.48065 2.50382 2.51543 2.53247 2.53772 2.54782 2.56317 2.56686 2.57521 2.58286 2.60976 2.61353 2.62121 2.63165 2.64629 2.66733 2.67461 2.68927 2.69426 2.70696 2.72515 2.72580 2.73962 2.75167 2.75542 2.77012 2.78254 2.79861 2.80590 2.81336 2.83520 2.83739 2.83876 2.85355 2.85685 2.88131 2.88802 2.91560 2.91913 2.92951 2.93559 2.94405 2.96111 3.02715 3.08919 3.13803 3.16339 3.19673 3.23067 3.24812 3.26889 3.27588 3.35185 3.36638 3.40348 3.46487 3.48942 3.53116 3.56276 3.60101 3.66706 3.71407 3.77687 3.78182 3.79944 3.81563 3.82294 3.83388 3.84274 3.84800 3.96956 4.00205 4.02851 4.07126 4.15154 4.18039 4.25183 4.28776 4.83528 4.86884 4.90945 5.12066 5.27240 5.77039 7.99307 9.80141 17.37298 17.51547 17.55493 23.52811 23.81514 23.87187 23.89008 23.89099 23.91376 23.96317 23.97629 23.98493 24.04202 24.08295 24.17915 25.89590 26.23267 26.69806 35.54022 50.00842 189.17458 215.79812 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 Cl S O N C C C 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 0.387139 0.216099 -0.276676 0.225942 -0.225312 -0.233057 -0.582062 -0.365539 -0.414770 -0.700984 0.057319 0.963898 -0.397501 -0.664368 -0.295084 -0.159130 0.171377 0.131455 0.149930 0.160415 0.124078 0.169773 0.139281 0.134388 0.143694 0.163934 0.199358 0.208195 0.161648 0.146660 0.128965 0.130933 -0.00000 -8.51011862e-01 2.28737154e-01 6.68671077e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1631 0.5814 1.6996 2.8117 -99.7014 -109.5671 -111.9690 5.8665 -1.9944 2.3372 7.3777 -2.4879 -4.8898 5.8665 -1.9944 2.3372 -63.8044 5.7455 -3.1653 -2.4345 4.8555 25.4704 8.4201 -6.9000 6.4721 10.8823 -4438.6867 -1494.7742 -809.3441 -2.6408 80.7083 0.1662 -4.2526 3.8256 -1.1862 -1000.2558 -884.2071 -401.1737 23.2049 7.1938 0.2192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1455.552377 5.818E-9 7.706E-6 5.6576609,-2.247518,-3.410143,-4.294392,-1.1607092,-1.8629139 C01 [X(C12H16Cl1N1O1S1)] 0.8477095 0.2024814 -0.6812142 -0.000001147 -0.000015854 0.000001605 -0.000008119 -0.000000563 -0.000002261 -0.000004018 0.000004175 -0.000001360 -0.000024345 0.000007671 -0.000001465 0.000009679 -0.000007113 0.000009368 0.000004644 -0.000004289 0.000007624 0.000024673 -0.000002537 0.000000161 0.000001174 0.000004341 -0.000006457 0.000000717 0.000001126 -0.000004514 -0.000002273 -0.000004427 0.000003625 0.000004046 -0.000008123 0.000002697 -0.000006206 0.000037646 -0.000016341 0.000003576 -0.000005885 0.000004420 0.000000630 -0.000027400 0.000005778 -0.000011593 -0.000002538 -0.000014577 0.000011442 0.000017465 0.000004692 -0.000003331 0.000001809 -0.000001023 -0.000001677 0.000000015 0.000002544 -0.000001273 -0.000000233 0.000001843 0.000000555 0.000001056 -0.000001567 0.000000805 0.000000268 0.000002910 -0.000000175 -0.000001553 0.000002343 -0.000001084 -0.000000813 0.000000951 0.000000790 -0.000002889 0.000002760 0.000000498 -0.000000532 0.000001882 0.000000865 -0.000000826 0.000003177 -0.000000791 0.000001696 0.000000029 -0.000000835 0.000004167 -0.000001180 -0.000000218 0.000001840 -0.000001244 0.000001522 0.000002841 -0.000002470 0.000001449 0.000000202 -0.000001137 0.000000020 -0.000000743 -0.000002810 241.65249999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;3;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9414,-1.9473,-.1632;.5637,-1.2916,.8003;1.4984,1.1432,1.3958;2.9296,-.135,.1769;3.8908,.9801,.1236;3.228,-1.3682,-.5577;1.757,.0962,.8262;3.5075,2.0769,-.8729;2.8463,-1.3186,-2.039;-.8639,-.4231,1.5837;-1.6779,.3739,.6039;-2.6397,-.2084,-.2316;-1.4818,1.7568,.4919;-3.3844,.5434,-1.1351;-2.2151,2.5228,-.4089;-3.1687,1.916,-1.2237;3.9659,1.4059,1.1262;4.8624,.5503,-.1302;4.299,-1.5592,-.4457;2.7219,-2.2012,-.0664;3.4553,1.6913,-1.8932;2.5376,2.5004,-.6087;4.2509,2.879,-.848;3.4119,-.5494,-2.5693;3.0578,-2.2812,-2.5133;1.7811,-1.1069,-2.1514;-.4536,.2178,2.3614;-1.4473,-1.2196,2.0438;-.724,2.2164,1.1139;-4.1215,.0541,-1.7588;-2.0417,3.5907,-.4738;-3.7468,2.5038,-1.9274; Gaussian 16 GINC-CIBELES19 ALCAMI Optimization orbencarb CONF21 gas EM64L-G16RevC.01 90 C1[X(C12H16ClNOS)] 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 0 241.65249999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;3;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9414,-1.9473,-.1632;.5637,-1.2916,.8003;1.4984,1.1432,1.3958;2.9296,-.135,.1769;3.8908,.9801,.1236;3.228,-1.3682,-.5577;1.757,.0962,.8262;3.5075,2.0769,-.8729;2.8463,-1.3186,-2.039;-.8639,-.4231,1.5837;-1.6779,.3739,.6039;-2.6397,-.2084,-.2316;-1.4818,1.7568,.4919;-3.3844,.5434,-1.1351;-2.2151,2.5228,-.4089;-3.1687,1.916,-1.2237;3.9659,1.4059,1.1262;4.8624,.5503,-.1302;4.299,-1.5592,-.4457;2.7219,-2.2012,-.0664;3.4553,1.6913,-1.8932;2.5376,2.5004,-.6087;4.2509,2.879,-.848;3.4119,-.5494,-2.5693;3.0578,-2.2812,-2.5133;1.7811,-1.1069,-2.1514;-.4536,.2178,2.3614;-1.4473,-1.2196,2.0438;-.724,2.2164,1.1139;-4.1215,.0541,-1.7588;-2.0417,3.5907,-.4738;-3.7468,2.5038,-1.9274; Optimization orbencarb CONF21 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 35 32 16 14 12 12 12 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 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 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 14.2400000 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 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 (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 2 2 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 12 7 10 7 5 6 7 8 17 18 9 19 20 21 22 23 24 25 26 11 27 28 12 13 14 15 29 16 30 16 31 32 1.7662 1.8305 1.8456 1.2196 1.4731 1.4661 1.3601 1.5306 1.0918 1.0924 1.5305 1.0936 1.0915 1.092 1.0908 1.0939 1.0921 1.0937 1.0919 1.5026 1.0881 1.0893 1.4007 1.4013 1.3914 1.3913 1.0827 1.3923 1.0825 1.3934 1.0838 1.0839 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 7 5 5 6 4 4 4 8 8 17 4 4 4 9 9 19 2 2 3 5 5 5 21 21 22 6 6 6 24 24 25 2 2 2 11 11 27 10 10 12 1 1 11 11 11 15 12 12 16 13 13 16 14 14 15 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 6 7 7 8 17 18 17 18 18 9 19 20 19 20 20 3 4 4 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 12 13 13 11 14 14 15 29 29 16 30 30 16 31 31 15 32 32 98.1325 119.0647 116.8144 123.8905 113.7407 107.8706 106.913 109.6095 110.6961 107.7923 114.0135 107.1536 108.7846 110.4246 110.1671 105.9419 121.2789 115.2393 123.4814 111.5436 110.0723 109.9024 108.7165 108.219 108.3063 111.3197 110.058 110.434 108.0132 108.5862 108.3417 113.0708 106.7884 104.4467 110.9775 111.9101 109.3131 122.7136 119.9813 117.3034 120.2286 117.7538 122.0175 121.418 118.0952 120.474 119.4134 119.6271 120.9595 119.9734 119.7945 120.2321 119.8732 119.557 120.5698 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 D65 D66 D67 D68 D69 10 10 7 7 7 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 2 2 27 27 28 28 10 10 13 13 10 10 12 12 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 4 11 27 28 8 17 18 8 17 18 9 19 20 9 19 20 2 3 2 3 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 12 13 12 13 12 13 1 14 1 14 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 7.0243 -173.2148 84.0006 -38.34 -154.0909 99.4893 -138.7058 -23.0088 -75.2124 46.5925 162.2895 -83.2005 39.3021 153.4194 91.1019 -146.3955 -32.2782 177.3119 -2.9332 2.8917 -177.3534 -61.0215 59.7459 178.9511 178.1432 -61.0894 58.1158 59.3694 -179.8633 -60.6581 62.59 -177.6819 -58.109 -58.1032 61.6249 -178.8022 -174.7826 -55.0545 64.5184 80.3769 -99.1304 -159.6533 20.8393 -37.2421 143.2506 0.0328 -179.9176 179.5525 -0.3979 179.745 1.0376 0.2114 -178.496 -179.5961 0.363 0.3555 -179.6855 0.0125 -179.9885 178.6894 -1.3116 -0.1155 179.9485 179.9261 -0.01 -0.0637 179.8717 179.9373 -0.1272 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|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. 0.00144 0.00235 0.00266 0.00483 0.00598 0.00661 0.00723 0.01423 0.01660 0.01710 0.01746 0.02004 0.02094 0.02325 0.02472 0.02679 0.02777 0.03068 0.04264 0.04387 0.04431 0.04440 0.04484 0.04628 0.04817 0.05001 0.05234 0.06652 0.07595 0.08307 0.08466 0.09220 0.11047 0.11784 0.12062 0.12181 0.12195 0.12284 0.12458 0.12495 0.13154 0.13369 0.13507 0.14097 0.15481 0.16151 0.16423 0.16771 0.19038 0.19155 0.19577 0.20083 0.20873 0.22956 0.23471 0.23631 0.24106 0.24835 0.26341 0.28322 0.28772 0.31303 0.31797 0.32765 0.33002 0.33058 0.33296 0.33403 0.33498 0.33573 0.33874 0.34279 0.34343 0.34522 0.34802 0.34886 0.35622 0.35698 0.36071 0.36170 0.36508 0.41060 0.41611 0.43685 0.46274 0.47959 0.48670 0.50561 0.55453 0.78427 Angle between quadratic step and forces= 69.00 degrees. 1 2 0.00019420 0.00000002 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 D65 D66 D67 D68 D69 3.33765 3.45915 3.48766 2.30478 2.78382 2.77059 2.57028 2.89250 2.06316 2.06426 2.89230 2.06665 2.06265 2.06359 2.06128 2.06712 2.06376 2.06674 2.06330 2.83946 2.05621 2.05841 2.64693 2.64806 2.62942 2.62918 2.04606 2.63102 2.04564 2.63314 2.04813 2.04828 1.71274 2.07807 2.03880 2.16230 1.98515 1.88270 1.86598 1.91305 1.93201 1.88133 1.98991 1.87018 1.89865 1.92727 1.92278 1.84904 2.11672 2.01131 2.15516 1.94680 1.92112 1.91816 1.89746 1.88878 1.89030 1.94289 1.92087 1.92744 1.88519 1.89519 1.89092 1.97346 1.86381 1.82294 1.93692 1.95320 1.90787 2.14176 2.09407 2.04733 2.09839 2.05519 2.12961 2.11914 2.06115 2.10267 2.08416 2.08789 2.11114 2.09393 2.09081 2.09845 2.09218 2.08666 2.10434 0.12260 -3.02317 1.46609 -0.66916 -2.68939 1.73642 -2.42087 -0.40158 -1.31270 0.81319 2.83249 -1.45212 0.68595 2.67767 1.59003 -2.55508 -0.56336 3.09468 -0.05119 0.05047 -3.09540 -1.06503 1.04276 3.12329 3.10919 -1.06621 1.01431 1.03619 -3.13921 -1.05868 1.09240 -3.10113 -1.01419 -1.01409 1.07556 -3.12069 -3.05053 -0.96088 1.12606 1.40284 -1.73015 -2.78648 0.36371 -0.65000 2.50019 0.00057 -3.14016 3.13378 -0.00694 3.13714 0.01811 0.00369 -3.11534 -3.13454 0.00633 0.00620 -3.13610 0.00022 -3.14139 3.11872 -0.02289 -0.00202 3.14069 3.14030 -0.00017 -0.00111 3.13935 3.14050 -0.00222 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 -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 -0.00001 0.00001 0.00000 0.00001 -0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 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 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 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 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 0.00010 0.00006 -0.00001 0.00001 0.00001 0.00001 -0.00005 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00006 0.00003 0.00000 0.00005 -0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00004 -0.00000 0.00002 -0.00003 0.00003 0.00003 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00005 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00005 0.00000 0.00004 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00005 -0.00000 0.00006 -0.00001 0.00002 -0.00001 -0.00003 0.00005 -0.00001 0.00001 -0.00003 0.00001 -0.00000 -0.00002 0.00002 -0.00011 -0.00003 0.00009 0.00013 0.00010 0.00009 0.00002 0.00007 -0.00027 -0.00034 -0.00029 -0.00015 -0.00015 -0.00012 0.00024 0.00024 0.00027 0.00017 0.00025 -0.00021 -0.00013 -0.00005 -0.00006 -0.00008 0.00001 -0.00001 -0.00003 -0.00003 -0.00005 -0.00007 0.00005 0.00006 0.00005 0.00004 0.00005 0.00004 0.00003 0.00004 0.00003 0.00004 0.00008 0.00001 0.00004 0.00002 0.00005 0.00002 0.00003 -0.00001 -0.00000 -0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00010 0.00006 -0.00001 0.00001 0.00001 0.00001 -0.00005 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00006 0.00003 0.00000 0.00005 -0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00004 -0.00000 0.00002 -0.00003 0.00003 0.00003 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00005 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00005 0.00000 0.00004 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00005 -0.00000 0.00006 -0.00001 0.00002 -0.00001 -0.00003 0.00005 -0.00001 0.00001 -0.00003 0.00001 -0.00000 -0.00002 0.00002 -0.00011 -0.00003 0.00009 0.00013 0.00010 0.00009 0.00002 0.00007 -0.00027 -0.00034 -0.00029 -0.00015 -0.00015 -0.00012 0.00024 0.00024 0.00027 0.00017 0.00025 -0.00021 -0.00013 -0.00005 -0.00006 -0.00008 0.00001 -0.00001 -0.00003 -0.00003 -0.00005 -0.00007 0.00005 0.00006 0.00005 0.00004 0.00005 0.00004 0.00003 0.00004 0.00003 0.00004 0.00008 0.00001 0.00004 0.00002 0.00005 0.00002 0.00003 -0.00001 -0.00000 -0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 3.33775 3.45921 3.48766 2.30478 2.78383 2.77060 2.57023 2.89253 2.06315 2.06425 2.89231 2.06665 2.06264 2.06358 2.06128 2.06712 2.06375 2.06674 2.06330 2.83946 2.05621 2.05839 2.64694 2.64805 2.62936 2.62921 2.04607 2.63107 2.04563 2.63310 2.04813 2.04828 1.71274 2.07807 2.03880 2.16233 1.98511 1.88270 1.86600 1.91302 1.93204 1.88136 1.98988 1.87020 1.89867 1.92728 1.92276 1.84905 2.11670 2.01131 2.15517 1.94681 1.92108 1.91818 1.89747 1.88879 1.89030 1.94290 1.92088 1.92740 1.88519 1.89520 1.89092 1.97341 1.86381 1.82298 1.93692 1.95321 1.90788 2.14178 2.09407 2.04730 2.09833 2.05519 2.12966 2.11914 2.06117 2.10265 2.08412 2.08793 2.11113 2.09394 2.09078 2.09846 2.09218 2.08665 2.10435 0.12249 -3.02320 1.46618 -0.66903 -2.68929 1.73650 -2.42085 -0.40151 -1.31298 0.81285 2.83219 -1.45228 0.68580 2.67756 1.59026 -2.55484 -0.56309 3.09485 -0.05094 0.05026 -3.09553 -1.06507 1.04270 3.12321 3.10919 -1.06622 1.01429 1.03616 -3.13926 -1.05875 1.09245 -3.10108 -1.01414 -1.01405 1.07561 -3.12064 -3.05050 -0.96084 1.12609 1.40289 -1.73008 -2.78647 0.36375 -0.64998 2.50025 0.00060 -3.14013 3.13378 -0.00695 3.13710 0.01808 0.00368 -3.11534 -3.13453 0.00633 0.00622 -3.13611 0.00023 -3.14138 3.11872 -0.02289 -0.00202 3.14069 3.14032 -0.00016 -0.00112 3.13934 3.14050 -0.00223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000915 0.000194 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.737344e-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 2 2 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 12 7 10 7 5 6 7 8 17 18 9 19 20 21 22 23 24 25 26 11 27 28 12 13 14 15 29 16 30 16 31 32 1.7662 1.8305 1.8456 1.2196 1.4731 1.4661 1.3601 1.5306 1.0918 1.0924 1.5305 1.0936 1.0915 1.092 1.0908 1.0939 1.0921 1.0937 1.0919 1.5026 1.0881 1.0893 1.4007 1.4013 1.3914 1.3913 1.0827 1.3923 1.0825 1.3934 1.0838 1.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 6 4 4 4 8 8 17 4 4 4 9 9 19 2 2 3 5 5 5 21 21 22 6 6 6 24 24 25 2 2 2 11 11 27 10 10 12 1 1 11 11 11 15 12 12 16 13 13 16 14 14 15 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 6 7 7 8 17 18 17 18 18 9 19 20 19 20 20 3 4 4 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 12 13 13 11 14 14 15 29 29 16 30 30 16 31 31 15 32 32 98.1325 119.0647 116.8144 123.8905 113.7407 107.8706 106.913 109.6095 110.6961 107.7923 114.0135 107.1536 108.7846 110.4246 110.1671 105.9419 121.2789 115.2393 123.4814 111.5436 110.0723 109.9024 108.7165 108.219 108.3063 111.3197 110.058 110.434 108.0132 108.5862 108.3417 113.0708 106.7884 104.4467 110.9775 111.9101 109.3131 122.7136 119.9813 117.3034 120.2286 117.7538 122.0175 121.418 118.0952 120.474 119.4134 119.6271 120.9595 119.9734 119.7945 120.2321 119.8732 119.557 120.5698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 D66 D67 D68 10 10 7 7 7 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 2 2 27 27 28 28 10 10 13 13 10 10 12 12 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 4 11 27 28 8 17 18 8 17 18 9 19 20 9 19 20 2 3 2 3 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 12 13 12 13 12 13 1 14 1 14 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 7.0243 -173.2148 84.0006 -38.34 -154.0909 99.4893 -138.7058 -23.0088 -75.2124 46.5925 162.2895 -83.2005 39.3021 153.4194 91.1019 -146.3955 -32.2782 177.3119 -2.9332 2.8917 -177.3534 -61.0215 59.7459 178.9511 178.1432 -61.0894 58.1158 59.3694 -179.8633 -60.6581 62.59 -177.6819 -58.109 -58.1032 61.6249 -178.8022 -174.7826 -55.0545 64.5184 80.3769 -99.1304 -159.6533 20.8393 -37.2421 143.2506 0.0328 -179.9176 179.5525 -0.3979 179.745 1.0376 0.2114 -178.496 -179.5961 0.363 0.3555 -179.6855 0.0125 -179.9885 178.6894 -1.3116 -0.1155 179.9485 179.9261 -0.01 -0.0637 179.8717 179.9373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 480 A 464 A 464 735 480 68 68 1347.4570918637 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 -0.0340561793 0.000000 3.693786 0.000000 5.629668 2.675173 0.000000 6.153782 2.706279 2.273269 0.000000 7.438457 4.085106 2.714495 1.473132 0.000000 6.209076 2.991398 3.621429 1.466132 2.533401 0.000000 5.218221 1.830505 1.219635 1.360132 2.414080 2.494673 0.000000 7.634568 4.776270 3.171015 2.515670 1.530648 3.470800 3.142332 0.000000 6.116536 3.643212 4.435714 2.513658 3.324495 1.530539 3.376064 3.650608 0.000000 3.112978 1.845592 2.840595 4.056216 5.167961 4.714085 2.777191 5.603048 5.262327 0.000000 2.751807 2.799530 3.362729 4.655161 5.622137 5.334043 3.453295 5.654190 5.506195 1.502578 0.000000 1.766209 3.535551 4.647456 5.584768 6.647245 5.990129 4.532408 6.589562 5.881862 2.548444 1.400696 0.000000 4.034863 3.684063 3.174115 4.810256 5.440880 5.748876 3.655021 5.182482 5.881890 2.515099 1.401293 2.392956 0.000000 2.710056 4.764489 5.532292 6.484415 7.396103 6.907296 5.520877 7.065274 6.565473 3.831239 2.442258 1.391428 2.781960 0.000000 4.535345 4.871681 4.353120 5.820158 6.320142 6.692424 4.815672 5.758617 6.559814 3.804442 2.435557 2.769648 1.391303 2.410923 0.000000 4.012677 5.321323 5.407463 6.584636 7.247542 7.221293 5.637030 6.687325 6.878058 4.320280 2.817926 2.403602 2.411299 1.392277 1.393398 0.000000 7.785694 4.354039 2.496066 2.085469 1.091775 3.327971 2.585425 2.157901 4.323757 5.184750 5.761125 6.934215 5.495698 7.738426 6.465895 7.528897 0.000000 8.193825 4.768374 3.741219 2.073560 1.092358 2.556326 3.280900 2.172083 3.346846 6.056046 6.583757 7.541075 6.487794 8.307763 7.352456 8.219444 1.764671 0.000000 7.256277 3.946688 4.305523 2.071558 2.634233 1.093625 3.289342 3.745755 2.169520 5.662579 6.368806 7.072205 6.729979 7.995607 7.687429 8.273354 3.372486 2.206190 0.000000 5.669830 2.497242 3.849642 2.090826 3.394569 1.091506 2.646827 4.423793 2.164680 4.329264 5.141838 5.722370 5.800739 6.779470 6.841527 7.279401 3.997574 3.486633 1.744457 0.000000 7.559832 4.951217 3.866215 2.810181 2.182409 3.346028 3.581011 1.092002 3.074396 5.934263 5.858453 6.596955 5.483460 6.976668 5.920132 6.661557 3.075476 2.527831 3.656913 4.361969 0.000000 7.071105 4.501283 2.634453 2.777830 2.163034 3.930090 2.906651 1.090780 4.089773 4.992410 4.874782 5.855317 4.233199 6.259124 4.756915 5.769007 2.499584 3.071917 4.428311 4.736388 1.773897 0.000000 8.688580 5.805721 3.952712 3.446775 2.163190 4.378274 4.094649 1.093874 4.583828 6.555771 6.598070 7.575788 5.993188 7.989650 6.490629 7.491238 2.479608 2.512352 4.456687 5.362553 1.770864 1.770849 0.000000 6.935988 4.474047 4.716796 2.818849 3.133767 2.179596 3.832031 3.128043 1.092095 5.962013 6.068561 6.496408 6.215926 7.031361 6.765218 7.154908 4.217374 3.043453 2.513186 3.077151 2.340914 3.729563 3.926935 0.000000 6.451717 4.263736 5.425757 3.443812 4.275900 2.164918 4.300687 4.678285 1.093672 5.968026 6.260389 6.477968 6.778211 7.167867 7.436993 7.618904 5.259721 4.117450 2.517280 2.471157 4.040204 5.173161 5.551953 1.768471 0.000000 5.192424 3.198201 4.210109 2.772104 3.739232 2.168310 3.211488 3.840798 1.091854 4.627551 4.663539 4.902711 5.082726 5.517065 5.672723 5.873549 4.672196 4.040547 3.074660 2.535694 3.271043 3.995588 4.866827 1.773396 1.771950 0.000000 4.153356 2.397968 2.366191 4.042562 4.945911 4.958878 2.694140 5.441237 5.710850 1.088098 2.147634 3.418218 2.630751 4.573947 4.011242 4.807175 4.740159 5.880318 5.798656 4.672175 5.962591 4.793685 6.286029 6.312048 6.506684 5.207060 0.000000 2.762731 2.365539 3.831415 4.880492 6.084489 5.352439 3.671746 6.627551 5.925793 1.089261 2.160024 2.760730 3.356878 4.118951 4.539849 4.844787 6.085893 6.904453 6.271606 4.774824 6.928897 6.062536 7.591480 6.733627 6.495390 5.294801 1.776071 0.000000 4.887112 3.750033 2.484007 4.444762 4.879068 5.591248 3.276191 4.676830 5.931685 2.684571 2.136578 3.370405 1.082731 3.864496 2.153131 3.395770 4.759458 5.960857 6.474433 5.725591 5.175495 3.699549 5.388705 6.190438 6.905551 5.289787 2.371412 3.632295 0.000000 2.818553 5.505568 6.536108 7.314431 8.282354 7.581603 6.421892 7.942192 7.107275 4.691663 3.414016 2.144086 3.864334 1.082504 3.398704 2.158911 8.692311 9.143811 8.673602 7.401538 7.752883 7.186859 8.882949 7.600865 7.587123 6.028481 5.518748 4.820114 4.946808 0.000000 5.619155 5.678752 4.692285 6.246407 6.508897 7.236507 5.322698 5.765780 7.102382 4.661579 3.411957 3.853448 2.146847 3.394984 1.083824 2.153373 6.589695 7.551711 8.168616 7.510213 5.986634 4.709229 6.343758 7.160524 8.040056 6.284505 4.683639 5.461678 2.479054 4.299331 0.000000 4.855208 6.358160 6.356657 7.481039 8.053632 8.094222 6.608378 7.342996 7.621855 5.404183 3.901813 3.384868 3.397259 2.145255 2.157002 1.083904 8.367538 9.009162 9.134456 8.212455 7.247944 6.421300 8.078971 7.809055 8.339139 6.606428 5.870687 5.909449 4.297638 2.483872 2.490371 0.000000 C12H16ClNOS 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 0 241.65249999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;3;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0687,-1.9106,.258;-.4493,-1.3856,-.7382;-1.4317,.9879,-1.485;-2.8369,-.238,-.1847;-3.8196,.8594,-.2003;-3.1106,-1.4277,.6271;-1.6695,-.0257,-.8496;-3.4571,2.0244,.7239;-2.7289,-1.2769,2.1016;.9606,-.5409,-1.5778;1.7595,.3323,-.6521;2.7331,-.177,.2167;1.5365,1.7155,-.6276;3.4636,.6449,1.0693;2.2553,2.5511,.2214;3.2212,2.0159,1.0712;-3.9037,1.2191,-1.2277;-4.7825,.4277,.0821;-4.1777,-1.6463,.5296;-2.5887,-2.2802,.1886;-3.3967,1.7053,1.7665;-2.4958,2.4491,.4316;-4.216,2.8086,.6497;-3.309,-.4868,2.5831;-2.9211,-2.2114,2.6363;-1.6679,-1.0378,2.1982;.5372,.0413,-2.3938;1.5591,-1.3534,-1.9877;.7695,2.1198,-1.276;4.2106,.2105,1.7213;2.0612,3.6174,.2188;3.7883,2.6582,1.7351; 0.6503947 0.2616092 0.2263714 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= 464 RedAO= T EigKep= 1.10D-06 NBF= 464 NBsUse= 464 1.00D-06 EigRej= -1.00D+00 NBFU= 464 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= 476 476 476 476 476 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1455.55237702622 -1455.55237703 1 1.451234299114e+03 -6.124438549104e+03 1.870228837279e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415107548 LenY= 1414876668 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. 9880 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= 830000000 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 81.84% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.72D-14 1.01D-09 XBig12= 2.18D+02 5.04D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.72D-14 1.01D-09 XBig12= 6.31D+01 1.16D+00. 96 vectors produced by pass 2 Test12= 2.72D-14 1.01D-09 XBig12= 6.24D-01 5.60D-02. 96 vectors produced by pass 3 Test12= 2.72D-14 1.01D-09 XBig12= 1.82D-03 4.11D-03. 96 vectors produced by pass 4 Test12= 2.72D-14 1.01D-09 XBig12= 4.90D-06 2.51D-04. 79 vectors produced by pass 5 Test12= 2.72D-14 1.01D-09 XBig12= 8.54D-09 8.15D-06. 31 vectors produced by pass 6 Test12= 2.72D-14 1.01D-09 XBig12= 8.96D-12 2.25D-07. 3 vectors produced by pass 7 Test12= 2.72D-14 1.01D-09 XBig12= 1.06D-14 7.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 593 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.350 -1.562 197.359 9.416 1.254 150.111 276.138 -9.057 323.547 22.782 -6.317 239.257 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18679.900S 2024-09-12T06:45:23.000 -101.55389 -88.85489 -19.10273 -14.35390 -10.29731 -10.24024 -10.22190 -10.21440 -10.20961 -10.20006 -10.18867 -10.18649 -10.18222 -10.18149 -10.17273 -10.16618 -9.46862 -7.94136 -7.23305 -7.22353 -7.22317 -5.90506 -5.90124 -5.89553 -1.05779 -0.95088 -0.89885 -0.84090 -0.81205 -0.78381 -0.76437 -0.74720 -0.73651 -0.68070 -0.65310 -0.63941 -0.61662 -0.59301 -0.54760 -0.52141 -0.50639 -0.49182 -0.48497 -0.46903 -0.46360 -0.44425 -0.44238 -0.43818 -0.43550 -0.42969 -0.41578 -0.40763 -0.39996 -0.38917 -0.38743 -0.37512 -0.37217 -0.36977 -0.36417 -0.35527 -0.34549 -0.33560 -0.31818 -0.26965 -0.26423 -0.26258 -0.25215 -0.24265 -0.03220 -0.02412 -0.00604 0.00086 0.00312 0.01127 0.01480 0.01918 0.02377 0.02729 0.03124 0.04010 0.04217 0.04654 0.04985 0.05431 0.05556 0.06425 0.06555 0.06992 0.07186 0.07610 0.07920 0.08600 0.08967 0.09112 0.09513 0.10059 0.10350 0.10723 0.11269 0.11548 0.12095 0.12384 0.12859 0.13036 0.13626 0.13923 0.14541 0.14767 0.15089 0.15572 0.16078 0.16397 0.16510 0.16798 0.17234 0.17372 0.17999 0.18124 0.18612 0.19268 0.19481 0.19630 0.19809 0.20037 0.20425 0.20553 0.21155 0.21821 0.21839 0.22132 0.22436 0.22792 0.23041 0.23484 0.23679 0.24214 0.24379 0.24667 0.25291 0.26077 0.26133 0.26611 0.26903 0.27197 0.27595 0.28060 0.28112 0.29204 0.29837 0.29951 0.30206 0.30894 0.31689 0.32371 0.32719 0.33573 0.34177 0.34638 0.34869 0.35419 0.36596 0.36994 0.37402 0.38157 0.39207 0.40323 0.40558 0.41726 0.42155 0.43263 0.44638 0.45446 0.46733 0.47757 0.48307 0.49405 0.50084 0.50213 0.51653 0.52507 0.53173 0.53862 0.54460 0.55101 0.55911 0.56655 0.56825 0.57637 0.58485 0.58958 0.59674 0.60695 0.61172 0.61650 0.62408 0.63707 0.63824 0.64850 0.65681 0.66654 0.67470 0.67577 0.67925 0.68542 0.68964 0.69740 0.70063 0.70827 0.71062 0.71715 0.71954 0.72400 0.73703 0.74030 0.74452 0.75045 0.76124 0.76508 0.78994 0.79676 0.80632 0.81619 0.82102 0.83121 0.83331 0.84031 0.85330 0.86771 0.86943 0.87743 0.88430 0.89111 0.90087 0.90487 0.91483 0.92256 0.92896 0.94546 0.96036 0.96947 0.98477 0.98852 0.99719 1.00501 1.01634 1.02940 1.04436 1.05286 1.06547 1.07215 1.09751 1.09926 1.11615 1.12912 1.13475 1.14439 1.16980 1.22193 1.22772 1.22978 1.25573 1.27125 1.28066 1.29759 1.30196 1.32226 1.33411 1.34215 1.36859 1.38211 1.40765 1.43704 1.44932 1.45862 1.47158 1.48200 1.48757 1.50426 1.51638 1.52052 1.53557 1.53634 1.55265 1.55416 1.56524 1.56657 1.57052 1.58814 1.59898 1.60124 1.60883 1.61374 1.63449 1.64765 1.65787 1.66924 1.67930 1.68699 1.69130 1.70171 1.71118 1.71721 1.73176 1.74248 1.74583 1.75937 1.77119 1.78582 1.79069 1.80758 1.82264 1.83116 1.83815 1.84607 1.86771 1.87366 1.89083 1.89807 1.90793 1.91775 1.92604 1.93195 1.93961 1.96078 1.97265 2.00150 2.01061 2.01618 2.04526 2.05776 2.06413 2.07219 2.07390 2.10007 2.11574 2.13243 2.15037 2.18363 2.20575 2.21811 2.22966 2.26920 2.27555 2.28826 2.32045 2.32173 2.33029 2.33060 2.34830 2.36238 2.38253 2.40401 2.42917 2.44777 2.45456 2.47088 2.48065 2.50382 2.51543 2.53247 2.53772 2.54782 2.56317 2.56686 2.57521 2.58286 2.60976 2.61353 2.62121 2.63165 2.64629 2.66733 2.67461 2.68927 2.69426 2.70696 2.72515 2.72580 2.73962 2.75167 2.75542 2.77012 2.78254 2.79861 2.80590 2.81336 2.83520 2.83739 2.83876 2.85355 2.85685 2.88131 2.88802 2.91560 2.91913 2.92951 2.93559 2.94405 2.96111 3.02715 3.08919 3.13803 3.16339 3.19673 3.23067 3.24812 3.26889 3.27588 3.35185 3.36638 3.40348 3.46487 3.48942 3.53116 3.56276 3.60101 3.66706 3.71407 3.77687 3.78182 3.79944 3.81563 3.82294 3.83388 3.84274 3.84800 3.96956 4.00205 4.02851 4.07126 4.15154 4.18039 4.25183 4.28776 4.83528 4.86884 4.90945 5.12066 5.27240 5.77039 7.99307 9.80141 17.37298 17.51547 17.55493 23.52811 23.81514 23.87187 23.89008 23.89099 23.91376 23.96317 23.97629 23.98493 24.04202 24.08295 24.17915 25.89590 26.23267 26.69806 35.54022 50.00842 189.17458 215.79812 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 Cl S O N C C C 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 0.387139 0.216099 -0.276676 0.225942 -0.225312 -0.233057 -0.582062 -0.365539 -0.414770 -0.700984 0.057319 0.963898 -0.397501 -0.664368 -0.295084 -0.159130 0.171377 0.131455 0.149930 0.160415 0.124078 0.169773 0.139281 0.134388 0.143694 0.163934 0.199358 0.208195 0.161648 0.146660 0.128965 0.130933 -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 16 Cl S O N C C C C C C C C C C C C 0.387139 0.216099 -0.276676 0.225942 0.077521 0.077288 -0.582062 0.067594 0.027246 -0.293431 0.057319 0.963898 -0.235853 -0.517708 -0.166119 -0.028197 -0.00000 -8.51011953e-01 2.28737219e-01 6.68670995e-01 2.06350092e+02 -1.56243043e+00 1.97359075e+02 9.41617513e+00 1.25418189e+00 1.50111203e+02 -2.7089 -1.8106 -0.0034 -0.0031 -0.0027 2.2084 20.5000 25.0713 41.3707 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 20.4824 25.0585 41.3629 66.9788 87.6120 106.9813 119.3472 139.2014 150.3666 168.8006 214.9004 233.4118 258.6822 296.1206 315.4732 334.0991 388.6300 415.7814 437.8695 446.4889 458.6526 463.4050 504.0375 522.3995 588.1821 661.8607 669.4794 676.7092 690.7710 742.9688 770.5383 791.0049 792.7267 833.0164 864.3747 879.3063 890.2866 946.4328 967.9191 998.6028 1013.4617 1050.7953 1071.6831 1087.3179 1108.8407 1115.9146 1135.1611 1144.8352 1194.0381 1198.5117 1226.1318 1241.5144 1275.4610 1280.6518 1313.8069 1334.8025 1343.3459 1379.3278 1395.6105 1410.1513 1416.6720 1431.2508 1464.8504 1475.4532 1482.5237 1489.6930 1496.2721 1499.3540 1507.7017 1508.1203 1515.2187 1607.2237 1633.1235 1703.6518 3030.9451 3034.2029 3040.7198 3050.6205 3079.1302 3087.8016 3088.7639 3097.5814 3101.4526 3114.7673 3124.4969 3145.1213 3167.8367 3182.9143 3197.6010 3201.4596 5.1680 4.6917 3.6912 3.0213 3.7580 3.4879 7.4033 4.7149 4.1223 3.4232 1.9034 1.2267 1.9001 3.0283 4.3837 5.1623 3.5937 3.2228 3.1217 3.0204 3.8316 5.2056 3.5842 4.5906 5.3866 4.2687 6.3818 6.8829 6.4581 3.1931 1.3932 1.1689 1.2793 4.7045 2.2806 1.4323 1.6926 2.2201 1.3634 1.3013 3.0994 5.9836 2.3279 1.9900 1.7400 1.7051 2.0407 1.7104 1.0869 1.1977 2.5143 2.7021 1.5620 1.3346 1.9067 2.5294 1.3349 1.2314 1.2898 1.2739 1.2957 1.7096 1.4538 1.5187 1.0587 1.0523 1.0499 1.0600 2.2168 1.0576 1.1020 5.5623 5.9631 9.9620 1.0356 1.0369 1.0645 1.0601 1.1005 1.0589 1.1046 1.1004 1.0989 1.1037 1.1037 1.1071 1.0865 1.0916 1.0935 1.0956 0.0013 0.0017 0.0037 0.0080 0.0170 0.0235 0.0621 0.0538 0.0549 0.0575 0.0518 0.0394 0.0749 0.1565 0.2570 0.3395 0.3198 0.3283 0.3526 0.3548 0.4749 0.6586 0.5365 0.7381 1.0980 1.1017 1.6853 1.8571 1.8156 1.0385 0.4874 0.4309 0.4737 1.9234 1.0039 0.6525 0.7904 1.1717 0.7526 0.7646 1.8756 3.8927 1.5752 1.3861 1.2605 1.2510 1.5493 1.3208 0.9130 1.0137 2.2271 2.4539 1.4971 1.2897 1.9391 2.6553 1.4193 1.3803 1.4802 1.4925 1.5321 2.0633 1.8379 1.9480 1.3710 1.3759 1.3849 1.4040 2.9689 1.4172 1.4907 8.4655 9.3704 17.0356 5.6052 5.6244 5.7991 5.8128 6.1473 5.9487 6.2091 6.2209 6.2280 6.3090 6.3482 6.4523 6.4241 6.5159 6.5877 6.6160 0.5324 0.8984 0.4098 0.6665 1.6995 1.5311 0.8633 0.6581 0.2307 1.5544 0.9205 0.5823 0.7203 3.4858 5.8099 3.4933 4.4684 9.7782 5.3104 5.9971 5.4809 1.3216 4.3929 0.0517 5.1787 29.4471 4.4904 12.6631 19.5608 27.5403 39.8550 3.2576 1.4520 4.8469 50.0052 4.0117 7.9479 8.0858 3.8578 1.0303 5.7336 48.5076 9.7050 14.9317 33.1877 20.7962 114.2571 4.0301 0.5590 0.5689 1.6169 50.4718 132.9734 23.7292 2.6037 0.1565 35.6910 6.8194 29.3442 28.4579 42.3237 95.4099 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0.000037628 -0.000016340 0.000003575 -0.000005891 0.000004421 0.000000628 -0.000027392 0.000005772 -0.000011591 -0.000002537 -0.000014574 0.000011446 0.000017471 0.000004694 -0.000003331 0.000001809 -0.000001023 -0.000001677 0.000000015 0.000002544 -0.000001273 -0.000000233 0.000001843 0.000000555 0.000001055 -0.000001567 0.000000805 0.000000268 0.000002910 -0.000000175 -0.000001553 0.000002343 -0.000001084 -0.000000813 0.000000951 0.000000791 -0.000002889 0.000002760 0.000000498 -0.000000532 0.000001881 0.000000865 -0.000000826 0.000003177 -0.000000791 0.000001695 0.000000028 -0.000000835 0.000004167 -0.000001180 -0.000000220 0.000001839 -0.000001246 0.000001519 0.000002839 -0.000002472 0.000001448 0.000000200 -0.000001138 0.000000019 -0.000000742 -0.000002811 241.65249999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;3;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9414,-1.9473,-.1632;.5637,-1.2916,.8003;1.4984,1.1432,1.3958;2.9296,-.135,.1769;3.8908,.9801,.1236;3.228,-1.3682,-.5577;1.757,.0962,.8262;3.5075,2.0769,-.8729;2.8463,-1.3186,-2.039;-.8639,-.4231,1.5837;-1.6779,.3739,.6039;-2.6397,-.2084,-.2316;-1.4818,1.7568,.4919;-3.3844,.5434,-1.1351;-2.2151,2.5228,-.4089;-3.1687,1.916,-1.2237;3.9659,1.4059,1.1262;4.8624,.5503,-.1302;4.299,-1.5592,-.4457;2.7219,-2.2012,-.0664;3.4553,1.6913,-1.8932;2.5376,2.5004,-.6087;4.2509,2.879,-.848;3.4119,-.5494,-2.5693;3.0578,-2.2812,-2.5133;1.7811,-1.1069,-2.1514;-.4536,.2178,2.3614;-1.4473,-1.2196,2.0438;-.724,2.2164,1.1139;-4.1215,.0541,-1.7588;-2.0417,3.5907,-.4738;-3.7468,2.5038,-1.9274; Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C12H16ClNOS)] 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 0 241.65249999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;3;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9414,-1.9473,-.1632;.5637,-1.2916,.8003;1.4984,1.1432,1.3958;2.9296,-.135,.1769;3.8908,.9801,.1236;3.228,-1.3682,-.5577;1.757,.0962,.8262;3.5075,2.0769,-.8729;2.8463,-1.3186,-2.039;-.8639,-.4231,1.5837;-1.6779,.3739,.6039;-2.6397,-.2084,-.2316;-1.4818,1.7568,.4919;-3.3844,.5434,-1.1351;-2.2151,2.5228,-.4089;-3.1687,1.916,-1.2237;3.9659,1.4059,1.1262;4.8624,.5503,-.1302;4.299,-1.5592,-.4457;2.7219,-2.2012,-.0664;3.4553,1.6913,-1.8932;2.5376,2.5004,-.6087;4.2509,2.879,-.848;3.4119,-.5494,-2.5693;3.0578,-2.2812,-2.5133;1.7811,-1.1069,-2.1514;-.4536,.2178,2.3614;-1.4473,-1.2196,2.0438;-.724,2.2164,1.1139;-4.1215,.0541,-1.7588;-2.0417,3.5907,-.4738;-3.7468,2.5038,-1.9274; 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 orbencarb CONF21 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 35 32 16 14 12 12 12 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 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 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 14.2400000 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 480 A 464 A 464 735 480 68 68 1347.4570918637 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 -0.0340561793 0.000000 3.693786 0.000000 5.629668 2.675173 0.000000 6.153782 2.706279 2.273269 0.000000 7.438457 4.085106 2.714495 1.473132 0.000000 6.209076 2.991398 3.621429 1.466132 2.533401 0.000000 5.218221 1.830505 1.219635 1.360132 2.414080 2.494673 0.000000 7.634568 4.776270 3.171015 2.515670 1.530648 3.470800 3.142332 0.000000 6.116536 3.643212 4.435714 2.513658 3.324495 1.530539 3.376064 3.650608 0.000000 3.112978 1.845592 2.840595 4.056216 5.167961 4.714085 2.777191 5.603048 5.262327 0.000000 2.751807 2.799530 3.362729 4.655161 5.622137 5.334043 3.453295 5.654190 5.506195 1.502578 0.000000 1.766209 3.535551 4.647456 5.584768 6.647245 5.990129 4.532408 6.589562 5.881862 2.548444 1.400696 0.000000 4.034863 3.684063 3.174115 4.810256 5.440880 5.748876 3.655021 5.182482 5.881890 2.515099 1.401293 2.392956 0.000000 2.710056 4.764489 5.532292 6.484415 7.396103 6.907296 5.520877 7.065274 6.565473 3.831239 2.442258 1.391428 2.781960 0.000000 4.535345 4.871681 4.353120 5.820158 6.320142 6.692424 4.815672 5.758617 6.559814 3.804442 2.435557 2.769648 1.391303 2.410923 0.000000 4.012677 5.321323 5.407463 6.584636 7.247542 7.221293 5.637030 6.687325 6.878058 4.320280 2.817926 2.403602 2.411299 1.392277 1.393398 0.000000 7.785694 4.354039 2.496066 2.085469 1.091775 3.327971 2.585425 2.157901 4.323757 5.184750 5.761125 6.934215 5.495698 7.738426 6.465895 7.528897 0.000000 8.193825 4.768374 3.741219 2.073560 1.092358 2.556326 3.280900 2.172083 3.346846 6.056046 6.583757 7.541075 6.487794 8.307763 7.352456 8.219444 1.764671 0.000000 7.256277 3.946688 4.305523 2.071558 2.634233 1.093625 3.289342 3.745755 2.169520 5.662579 6.368806 7.072205 6.729979 7.995607 7.687429 8.273354 3.372486 2.206190 0.000000 5.669830 2.497242 3.849642 2.090826 3.394569 1.091506 2.646827 4.423793 2.164680 4.329264 5.141838 5.722370 5.800739 6.779470 6.841527 7.279401 3.997574 3.486633 1.744457 0.000000 7.559832 4.951217 3.866215 2.810181 2.182409 3.346028 3.581011 1.092002 3.074396 5.934263 5.858453 6.596955 5.483460 6.976668 5.920132 6.661557 3.075476 2.527831 3.656913 4.361969 0.000000 7.071105 4.501283 2.634453 2.777830 2.163034 3.930090 2.906651 1.090780 4.089773 4.992410 4.874782 5.855317 4.233199 6.259124 4.756915 5.769007 2.499584 3.071917 4.428311 4.736388 1.773897 0.000000 8.688580 5.805721 3.952712 3.446775 2.163190 4.378274 4.094649 1.093874 4.583828 6.555771 6.598070 7.575788 5.993188 7.989650 6.490629 7.491238 2.479608 2.512352 4.456687 5.362553 1.770864 1.770849 0.000000 6.935988 4.474047 4.716796 2.818849 3.133767 2.179596 3.832031 3.128043 1.092095 5.962013 6.068561 6.496408 6.215926 7.031361 6.765218 7.154908 4.217374 3.043453 2.513186 3.077151 2.340914 3.729563 3.926935 0.000000 6.451717 4.263736 5.425757 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5.931685 2.684571 2.136578 3.370405 1.082731 3.864496 2.153131 3.395770 4.759458 5.960857 6.474433 5.725591 5.175495 3.699549 5.388705 6.190438 6.905551 5.289787 2.371412 3.632295 0.000000 2.818553 5.505568 6.536108 7.314431 8.282354 7.581603 6.421892 7.942192 7.107275 4.691663 3.414016 2.144086 3.864334 1.082504 3.398704 2.158911 8.692311 9.143811 8.673602 7.401538 7.752883 7.186859 8.882949 7.600865 7.587123 6.028481 5.518748 4.820114 4.946808 0.000000 5.619155 5.678752 4.692285 6.246407 6.508897 7.236507 5.322698 5.765780 7.102382 4.661579 3.411957 3.853448 2.146847 3.394984 1.083824 2.153373 6.589695 7.551711 8.168616 7.510213 5.986634 4.709229 6.343758 7.160524 8.040056 6.284505 4.683639 5.461678 2.479054 4.299331 0.000000 4.855208 6.358160 6.356657 7.481039 8.053632 8.094222 6.608378 7.342996 7.621855 5.404183 3.901813 3.384868 3.397259 2.145255 2.157002 1.083904 8.367538 9.009162 9.134456 8.212455 7.247944 6.421300 8.078971 7.809055 8.339139 6.606428 5.870687 5.909449 4.297638 2.483872 2.490371 0.000000 C12H16ClNOS 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 0 241.65249999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;3;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0687,-1.9106,.258;-.4493,-1.3856,-.7382;-1.4317,.9879,-1.485;-2.8369,-.238,-.1847;-3.8196,.8594,-.2003;-3.1106,-1.4277,.6271;-1.6695,-.0257,-.8496;-3.4571,2.0244,.7239;-2.7289,-1.2769,2.1016;.9606,-.5409,-1.5778;1.7595,.3323,-.6521;2.7331,-.177,.2167;1.5365,1.7155,-.6276;3.4636,.6449,1.0693;2.2553,2.5511,.2214;3.2212,2.0159,1.0712;-3.9037,1.2191,-1.2277;-4.7825,.4277,.0821;-4.1777,-1.6463,.5296;-2.5887,-2.2802,.1886;-3.3967,1.7053,1.7665;-2.4958,2.4491,.4316;-4.216,2.8086,.6497;-3.309,-.4868,2.5831;-2.9211,-2.2114,2.6363;-1.6679,-1.0378,2.1982;.5372,.0413,-2.3938;1.5591,-1.3534,-1.9877;.7695,2.1198,-1.276;4.2106,.2105,1.7213;2.0612,3.6174,.2188;3.7883,2.6582,1.7351; 0.6503947 0.2616092 0.2263714 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= 464 RedAO= T EigKep= 1.10D-06 NBF= 464 NBsUse= 464 1.00D-06 EigRej= -1.00D+00 NBFU= 464 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= 476 476 476 476 476 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1455.55237702628 -1455.55237703 1 1.451234299075e+03 -6.124438549229e+03 1.870228837443e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415107548 LenY= 1414876668 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. PT151.300S 2024-09-12T06:45:42.000 -101.55389 -88.85489 -19.10273 -14.35390 -10.29731 -10.24024 -10.22190 -10.21440 -10.20961 -10.20006 -10.18867 -10.18649 -10.18222 -10.18149 -10.17273 -10.16618 -9.46862 -7.94136 -7.23305 -7.22353 -7.22317 -5.90506 -5.90124 -5.89553 -1.05779 -0.95088 -0.89885 -0.84090 -0.81205 -0.78381 -0.76437 -0.74720 -0.73651 -0.68070 -0.65310 -0.63941 -0.61662 -0.59301 -0.54760 -0.52141 -0.50639 -0.49182 -0.48497 -0.46903 -0.46360 -0.44425 -0.44238 -0.43818 -0.43550 -0.42969 -0.41578 -0.40763 -0.39996 -0.38917 -0.38743 -0.37512 -0.37217 -0.36977 -0.36417 -0.35527 -0.34549 -0.33560 -0.31818 -0.26965 -0.26423 -0.26258 -0.25215 -0.24265 -0.03220 -0.02412 -0.00604 0.00086 0.00312 0.01127 0.01480 0.01918 0.02377 0.02729 0.03124 0.04010 0.04217 0.04654 0.04985 0.05431 0.05556 0.06425 0.06555 0.06992 0.07186 0.07610 0.07920 0.08600 0.08967 0.09112 0.09513 0.10059 0.10350 0.10723 0.11269 0.11548 0.12095 0.12384 0.12859 0.13036 0.13626 0.13923 0.14541 0.14767 0.15089 0.15572 0.16078 0.16397 0.16510 0.16798 0.17234 0.17372 0.17999 0.18124 0.18612 0.19268 0.19481 0.19630 0.19809 0.20037 0.20425 0.20553 0.21155 0.21821 0.21839 0.22132 0.22436 0.22792 0.23041 0.23484 0.23679 0.24214 0.24379 0.24667 0.25291 0.26077 0.26133 0.26611 0.26903 0.27197 0.27595 0.28060 0.28112 0.29204 0.29837 0.29951 0.30206 0.30894 0.31689 0.32371 0.32719 0.33573 0.34177 0.34638 0.34869 0.35419 0.36596 0.36994 0.37402 0.38157 0.39207 0.40323 0.40558 0.41726 0.42155 0.43263 0.44638 0.45446 0.46733 0.47757 0.48307 0.49405 0.50084 0.50213 0.51653 0.52507 0.53173 0.53862 0.54460 0.55101 0.55911 0.56655 0.56825 0.57637 0.58485 0.58958 0.59674 0.60695 0.61172 0.61650 0.62408 0.63707 0.63824 0.64850 0.65681 0.66654 0.67470 0.67577 0.67925 0.68542 0.68964 0.69740 0.70063 0.70827 0.71062 0.71715 0.71954 0.72400 0.73703 0.74030 0.74452 0.75045 0.76124 0.76508 0.78994 0.79676 0.80632 0.81619 0.82102 0.83121 0.83331 0.84031 0.85330 0.86771 0.86943 0.87743 0.88430 0.89111 0.90087 0.90487 0.91483 0.92256 0.92896 0.94546 0.96036 0.96947 0.98477 0.98852 0.99719 1.00501 1.01634 1.02940 1.04436 1.05286 1.06547 1.07215 1.09751 1.09926 1.11615 1.12912 1.13475 1.14439 1.16980 1.22193 1.22772 1.22978 1.25573 1.27125 1.28066 1.29759 1.30196 1.32226 1.33411 1.34215 1.36859 1.38211 1.40765 1.43704 1.44932 1.45862 1.47158 1.48200 1.48757 1.50426 1.51638 1.52052 1.53557 1.53634 1.55265 1.55416 1.56524 1.56657 1.57052 1.58814 1.59898 1.60124 1.60883 1.61374 1.63449 1.64765 1.65787 1.66924 1.67930 1.68699 1.69130 1.70171 1.71118 1.71721 1.73176 1.74248 1.74583 1.75937 1.77119 1.78582 1.79069 1.80758 1.82264 1.83116 1.83815 1.84607 1.86771 1.87366 1.89083 1.89807 1.90793 1.91775 1.92604 1.93195 1.93961 1.96078 1.97265 2.00150 2.01061 2.01618 2.04526 2.05776 2.06413 2.07219 2.07390 2.10007 2.11574 2.13243 2.15037 2.18363 2.20575 2.21811 2.22966 2.26920 2.27555 2.28826 2.32045 2.32173 2.33029 2.33060 2.34830 2.36238 2.38253 2.40401 2.42917 2.44777 2.45456 2.47088 2.48065 2.50382 2.51543 2.53247 2.53772 2.54782 2.56317 2.56686 2.57521 2.58286 2.60976 2.61353 2.62121 2.63165 2.64629 2.66733 2.67461 2.68927 2.69426 2.70696 2.72515 2.72580 2.73962 2.75167 2.75542 2.77012 2.78254 2.79861 2.80590 2.81336 2.83520 2.83739 2.83876 2.85355 2.85685 2.88131 2.88802 2.91560 2.91913 2.92951 2.93559 2.94405 2.96111 3.02715 3.08919 3.13803 3.16339 3.19673 3.23067 3.24812 3.26889 3.27588 3.35185 3.36638 3.40348 3.46487 3.48942 3.53116 3.56276 3.60101 3.66706 3.71407 3.77687 3.78182 3.79944 3.81563 3.82294 3.83388 3.84274 3.84800 3.96956 4.00205 4.02851 4.07126 4.15154 4.18039 4.25183 4.28776 4.83528 4.86884 4.90945 5.12066 5.27240 5.77039 7.99307 9.80141 17.37298 17.51547 17.55493 23.52811 23.81514 23.87187 23.89008 23.89099 23.91376 23.96317 23.97629 23.98493 24.04202 24.08295 24.17915 25.89590 26.23267 26.69806 35.54022 50.00842 189.17458 215.79812 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 Cl S O N C C C 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 0.387139 0.216099 -0.276676 0.225942 -0.225312 -0.233057 -0.582062 -0.365539 -0.414770 -0.700984 0.057319 0.963898 -0.397501 -0.664367 -0.295084 -0.159130 0.171377 0.131455 0.149930 0.160415 0.124078 0.169773 0.139281 0.134388 0.143694 0.163934 0.199358 0.208195 0.161648 0.146660 0.128965 0.130933 0.00000 -2.1631 0.5814 1.6996 2.8117 -99.7014 -109.5671 -111.9690 5.8665 -1.9944 2.3372 7.3777 -2.4879 -4.8898 5.8665 -1.9944 2.3372 -63.8044 5.7455 -3.1653 -2.4345 4.8555 25.4705 8.4201 -6.9000 6.4721 10.8823 -4438.6867 -1494.7742 -809.3441 -2.6408 80.7083 0.1662 -4.2526 3.8256 -1.1862 -1000.2559 -884.2071 -401.1737 23.2049 7.1938 0.2192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 ALCAMI 2024-09-12T00:00:00.000 0 Wavefunction orbencarb CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.552377 RMSD=5.250e-09 Dipole=0.8477094,0.2024813,-0.6812143 Quadrupole=5.6576618,-2.2475188,-3.410143,-4.2943918,-1.1607087,-1.862914 PG=C01 [X(C12H16Cl1N1O1S1)] 0 -2.9414177848 -1.9472894449 -0.1631810082 0 0.563702328 -1.2916339039 0.8003059752 0 1.4983698032 1.1431830352 1.3958019914 0 2.9296003316 -0.134969755 0.1769275092 0 3.8907521469 0.9801383492 0.1236364875 0 3.2279937509 -1.3681938379 -0.5576905896 0 1.7569970517 0.0962155548 0.8261692285 0 3.5074961118 2.0769479712 -0.872860104 0 2.8463190209 -1.3186067162 -2.0390469239 0 -0.8639391966 -0.4230807552 1.5836736572 0 -1.6779319873 0.373854321 0.6038514807 0 -2.6397247209 -0.208381821 -0.2315558379 0 -1.4817993577 1.7568297699 0.491903159 0 -3.3843517801 0.5434039964 -1.1351164071 0 -2.2150584095 2.5227660652 -0.4088727645 0 -3.1686776668 1.9160158447 -1.2237491304 0 3.9658835511 1.4058898752 1.1261647511 0 4.8624003641 0.5503291797 -0.1301536796 0 4.2989657218 -1.5592308684 -0.4457059094 0 2.7218974662 -2.2011782377 -0.0663774306 0 3.4553485975 1.6913298052 -1.8931779438 0 2.5376033296 2.5004444221 -0.6087378007 0 4.2508961205 2.879005565 -0.847956074 0 3.4118997766 -0.5494082179 -2.5692585577 0 3.0577605184 -2.2811539339 -2.5132970301 0 1.7810958246 -1.1068742062 -2.1513552693 0 -0.4535887344 0.2177931398 2.3613954623 0 -1.4473339936 -1.2195798367 2.0438152495 0 -0.7240426227 2.2163705289 1.113942555 0 -4.121500082 0.0541023669 -1.7588246648 0 -2.0417013874 3.5906666702 -0.4737584323 0 -3.7468373921 2.5037611107 -1.9274074219 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C12H16ClNOS)] 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 0 241.65249999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;3;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9414,-1.9473,-.1632;.5637,-1.2916,.8003;1.4984,1.1432,1.3958;2.9296,-.135,.1769;3.8908,.9801,.1236;3.228,-1.3682,-.5577;1.757,.0962,.8262;3.5075,2.0769,-.8729;2.8463,-1.3186,-2.039;-.8639,-.4231,1.5837;-1.6779,.3739,.6039;-2.6397,-.2084,-.2316;-1.4818,1.7568,.4919;-3.3844,.5434,-1.1351;-2.2151,2.5228,-.4089;-3.1687,1.916,-1.2237;3.9659,1.4059,1.1262;4.8624,.5503,-.1302;4.299,-1.5592,-.4457;2.7219,-2.2012,-.0664;3.4553,1.6913,-1.8932;2.5376,2.5004,-.6087;4.2509,2.879,-.848;3.4119,-.5494,-2.5693;3.0578,-2.2812,-2.5133;1.7811,-1.1069,-2.1514;-.4536,.2178,2.3614;-1.4473,-1.2196,2.0438;-.724,2.2164,1.1139;-4.1215,.0541,-1.7588;-2.0417,3.5907,-.4738;-3.7468,2.5038,-1.9274; 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 orbencarb CONF21 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 35 32 16 14 12 12 12 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 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 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 14.2400000 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 480 A 464 A 464 735 480 68 68 1347.4570918637 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 -0.0340561793 0.000000 3.693786 0.000000 5.629668 2.675173 0.000000 6.153782 2.706279 2.273269 0.000000 7.438457 4.085106 2.714495 1.473132 0.000000 6.209076 2.991398 3.621429 1.466132 2.533401 0.000000 5.218221 1.830505 1.219635 1.360132 2.414080 2.494673 0.000000 7.634568 4.776270 3.171015 2.515670 1.530648 3.470800 3.142332 0.000000 6.116536 3.643212 4.435714 2.513658 3.324495 1.530539 3.376064 3.650608 0.000000 3.112978 1.845592 2.840595 4.056216 5.167961 4.714085 2.777191 5.603048 5.262327 0.000000 2.751807 2.799530 3.362729 4.655161 5.622137 5.334043 3.453295 5.654190 5.506195 1.502578 0.000000 1.766209 3.535551 4.647456 5.584768 6.647245 5.990129 4.532408 6.589562 5.881862 2.548444 1.400696 0.000000 4.034863 3.684063 3.174115 4.810256 5.440880 5.748876 3.655021 5.182482 5.881890 2.515099 1.401293 2.392956 0.000000 2.710056 4.764489 5.532292 6.484415 7.396103 6.907296 5.520877 7.065274 6.565473 3.831239 2.442258 1.391428 2.781960 0.000000 4.535345 4.871681 4.353120 5.820158 6.320142 6.692424 4.815672 5.758617 6.559814 3.804442 2.435557 2.769648 1.391303 2.410923 0.000000 4.012677 5.321323 5.407463 6.584636 7.247542 7.221293 5.637030 6.687325 6.878058 4.320280 2.817926 2.403602 2.411299 1.392277 1.393398 0.000000 7.785694 4.354039 2.496066 2.085469 1.091775 3.327971 2.585425 2.157901 4.323757 5.184750 5.761125 6.934215 5.495698 7.738426 6.465895 7.528897 0.000000 8.193825 4.768374 3.741219 2.073560 1.092358 2.556326 3.280900 2.172083 3.346846 6.056046 6.583757 7.541075 6.487794 8.307763 7.352456 8.219444 1.764671 0.000000 7.256277 3.946688 4.305523 2.071558 2.634233 1.093625 3.289342 3.745755 2.169520 5.662579 6.368806 7.072205 6.729979 7.995607 7.687429 8.273354 3.372486 2.206190 0.000000 5.669830 2.497242 3.849642 2.090826 3.394569 1.091506 2.646827 4.423793 2.164680 4.329264 5.141838 5.722370 5.800739 6.779470 6.841527 7.279401 3.997574 3.486633 1.744457 0.000000 7.559832 4.951217 3.866215 2.810181 2.182409 3.346028 3.581011 1.092002 3.074396 5.934263 5.858453 6.596955 5.483460 6.976668 5.920132 6.661557 3.075476 2.527831 3.656913 4.361969 0.000000 7.071105 4.501283 2.634453 2.777830 2.163034 3.930090 2.906651 1.090780 4.089773 4.992410 4.874782 5.855317 4.233199 6.259124 4.756915 5.769007 2.499584 3.071917 4.428311 4.736388 1.773897 0.000000 8.688580 5.805721 3.952712 3.446775 2.163190 4.378274 4.094649 1.093874 4.583828 6.555771 6.598070 7.575788 5.993188 7.989650 6.490629 7.491238 2.479608 2.512352 4.456687 5.362553 1.770864 1.770849 0.000000 6.935988 4.474047 4.716796 2.818849 3.133767 2.179596 3.832031 3.128043 1.092095 5.962013 6.068561 6.496408 6.215926 7.031361 6.765218 7.154908 4.217374 3.043453 2.513186 3.077151 2.340914 3.729563 3.926935 0.000000 6.451717 4.263736 5.425757 3.443812 4.275900 2.164918 4.300687 4.678285 1.093672 5.968026 6.260389 6.477968 6.778211 7.167867 7.436993 7.618904 5.259721 4.117450 2.517280 2.471157 4.040204 5.173161 5.551953 1.768471 0.000000 5.192424 3.198201 4.210109 2.772104 3.739232 2.168310 3.211488 3.840798 1.091854 4.627551 4.663539 4.902711 5.082726 5.517065 5.672723 5.873549 4.672196 4.040547 3.074660 2.535694 3.271043 3.995588 4.866827 1.773396 1.771950 0.000000 4.153356 2.397968 2.366191 4.042562 4.945911 4.958878 2.694140 5.441237 5.710850 1.088098 2.147634 3.418218 2.630751 4.573947 4.011242 4.807175 4.740159 5.880318 5.798656 4.672175 5.962591 4.793685 6.286029 6.312048 6.506684 5.207060 0.000000 2.762731 2.365539 3.831415 4.880492 6.084489 5.352439 3.671746 6.627551 5.925793 1.089261 2.160024 2.760730 3.356878 4.118951 4.539849 4.844787 6.085893 6.904453 6.271606 4.774824 6.928897 6.062536 7.591480 6.733627 6.495390 5.294801 1.776071 0.000000 4.887112 3.750033 2.484007 4.444762 4.879068 5.591248 3.276191 4.676830 5.931685 2.684571 2.136578 3.370405 1.082731 3.864496 2.153131 3.395770 4.759458 5.960857 6.474433 5.725591 5.175495 3.699549 5.388705 6.190438 6.905551 5.289787 2.371412 3.632295 0.000000 2.818553 5.505568 6.536108 7.314431 8.282354 7.581603 6.421892 7.942192 7.107275 4.691663 3.414016 2.144086 3.864334 1.082504 3.398704 2.158911 8.692311 9.143811 8.673602 7.401538 7.752883 7.186859 8.882949 7.600865 7.587123 6.028481 5.518748 4.820114 4.946808 0.000000 5.619155 5.678752 4.692285 6.246407 6.508897 7.236507 5.322698 5.765780 7.102382 4.661579 3.411957 3.853448 2.146847 3.394984 1.083824 2.153373 6.589695 7.551711 8.168616 7.510213 5.986634 4.709229 6.343758 7.160524 8.040056 6.284505 4.683639 5.461678 2.479054 4.299331 0.000000 4.855208 6.358160 6.356657 7.481039 8.053632 8.094222 6.608378 7.342996 7.621855 5.404183 3.901813 3.384868 3.397259 2.145255 2.157002 1.083904 8.367538 9.009162 9.134456 8.212455 7.247944 6.421300 8.078971 7.809055 8.339139 6.606428 5.870687 5.909449 4.297638 2.483872 2.490371 0.000000 C12H16ClNOS 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 0 241.65249999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;3;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0687,-1.9106,.258;-.4493,-1.3856,-.7382;-1.4317,.9879,-1.485;-2.8369,-.238,-.1847;-3.8196,.8594,-.2003;-3.1106,-1.4277,.6271;-1.6695,-.0257,-.8496;-3.4571,2.0244,.7239;-2.7289,-1.2769,2.1016;.9606,-.5409,-1.5778;1.7595,.3323,-.6521;2.7331,-.177,.2167;1.5365,1.7155,-.6276;3.4636,.6449,1.0693;2.2553,2.5511,.2214;3.2212,2.0159,1.0712;-3.9037,1.2191,-1.2277;-4.7825,.4277,.0821;-4.1777,-1.6463,.5296;-2.5887,-2.2802,.1886;-3.3967,1.7053,1.7665;-2.4958,2.4491,.4316;-4.216,2.8086,.6497;-3.309,-.4868,2.5831;-2.9211,-2.2114,2.6363;-1.6679,-1.0378,2.1982;.5372,.0413,-2.3938;1.5591,-1.3534,-1.9877;.7695,2.1198,-1.276;4.2106,.2105,1.7213;2.0612,3.6174,.2188;3.7883,2.6582,1.7351; 0.6503947 0.2616092 0.2263714 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= 464 RedAO= T EigKep= 1.10D-06 NBF= 464 NBsUse= 464 1.00D-06 EigRej= -1.00D+00 NBFU= 464 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= 476 476 476 476 476 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1455.55237702628 -1455.55237703 1 1.451234299075e+03 -6.124438549229e+03 1.870228837443e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415107548 LenY= 1414876668 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 4.9509 250.43 0.0429 0.000 65 69 0.15727 67 69 0.15313 68 69 0.65724 -1455.37043381 2 Singlet-A 5.0242 246.77 0.0030 0.000 65 69 0.14830 65 70 -0.14891 66 69 -0.23390 66 70 0.15428 67 69 -0.40155 67 70 -0.19221 68 70 0.41143 3 Singlet-A 5.3869 230.16 0.0091 0.000 65 70 0.23803 67 69 0.24563 67 70 0.28088 68 70 0.53562 4 Singlet-A 5.5719 222.52 0.0757 0.000 64 69 -0.16618 65 69 0.23373 66 69 -0.29227 67 69 0.39470 67 70 -0.37543 68 69 -0.10830 5 Singlet-A 5.5888 221.84 0.0041 0.000 64 69 -0.21620 65 69 0.46879 66 69 0.43319 68 69 -0.10098 6 Singlet-A 5.6859 218.06 0.0180 0.000 64 69 0.55668 65 69 0.22305 68 71 0.22345 68 72 -0.13998 7 Singlet-A 5.7246 216.58 0.0255 0.000 64 69 -0.21202 67 70 0.13873 68 69 0.10063 68 71 0.45158 68 72 -0.38202 8 Singlet-A 5.7959 213.92 0.0413 0.000 68 71 0.41998 68 72 0.46765 68 73 -0.17075 68 76 -0.11491 9 Singlet-A 5.9012 210.10 0.0118 0.000 65 70 0.34995 66 70 0.33463 67 71 -0.21894 67 72 0.24098 67 73 0.12536 68 73 -0.27048 10 Singlet-A 5.9116 209.73 0.0015 0.000 65 70 0.34863 66 70 0.33427 67 71 0.21465 67 72 -0.26273 67 73 -0.14675 68 73 0.24850 PT10193.900S 2024-09-12T07:07:23.000 -101.55389 -88.85489 -19.10273 -14.35390 -10.29731 -10.24024 -10.22190 -10.21440 -10.20961 -10.20006 -10.18867 -10.18649 -10.18222 -10.18149 -10.17273 -10.16618 -9.46862 -7.94136 -7.23305 -7.22353 -7.22317 -5.90506 -5.90124 -5.89553 -1.05779 -0.95088 -0.89885 -0.84090 -0.81205 -0.78381 -0.76437 -0.74720 -0.73651 -0.68070 -0.65310 -0.63941 -0.61662 -0.59301 -0.54760 -0.52141 -0.50639 -0.49182 -0.48497 -0.46903 -0.46360 -0.44425 -0.44238 -0.43818 -0.43550 -0.42969 -0.41578 -0.40763 -0.39996 -0.38917 -0.38743 -0.37512 -0.37217 -0.36977 -0.36417 -0.35527 -0.34549 -0.33560 -0.31818 -0.26965 -0.26423 -0.26258 -0.25215 -0.24265 -0.03220 -0.02412 -0.00604 0.00086 0.00312 0.01127 0.01480 0.01918 0.02377 0.02729 0.03124 0.04010 0.04217 0.04654 0.04985 0.05431 0.05556 0.06425 0.06555 0.06992 0.07186 0.07610 0.07920 0.08600 0.08967 0.09112 0.09513 0.10059 0.10350 0.10723 0.11269 0.11548 0.12095 0.12384 0.12859 0.13036 0.13626 0.13923 0.14541 0.14767 0.15089 0.15572 0.16078 0.16397 0.16510 0.16798 0.17234 0.17372 0.17999 0.18124 0.18612 0.19268 0.19481 0.19630 0.19809 0.20037 0.20425 0.20553 0.21155 0.21821 0.21839 0.22132 0.22436 0.22792 0.23041 0.23484 0.23679 0.24214 0.24379 0.24667 0.25291 0.26077 0.26133 0.26611 0.26903 0.27197 0.27595 0.28060 0.28112 0.29204 0.29837 0.29951 0.30206 0.30894 0.31689 0.32371 0.32719 0.33573 0.34177 0.34638 0.34869 0.35419 0.36596 0.36994 0.37402 0.38157 0.39207 0.40323 0.40558 0.41726 0.42155 0.43263 0.44638 0.45446 0.46733 0.47757 0.48307 0.49405 0.50084 0.50213 0.51653 0.52507 0.53173 0.53862 0.54460 0.55101 0.55911 0.56655 0.56825 0.57637 0.58485 0.58958 0.59674 0.60695 0.61172 0.61650 0.62408 0.63707 0.63824 0.64850 0.65681 0.66654 0.67470 0.67577 0.67925 0.68542 0.68964 0.69740 0.70063 0.70827 0.71062 0.71715 0.71954 0.72400 0.73703 0.74030 0.74452 0.75045 0.76124 0.76508 0.78994 0.79676 0.80632 0.81619 0.82102 0.83121 0.83331 0.84031 0.85330 0.86771 0.86943 0.87743 0.88430 0.89111 0.90087 0.90487 0.91483 0.92256 0.92896 0.94546 0.96036 0.96947 0.98477 0.98852 0.99719 1.00501 1.01634 1.02940 1.04436 1.05286 1.06547 1.07215 1.09751 1.09926 1.11615 1.12912 1.13475 1.14439 1.16980 1.22193 1.22772 1.22978 1.25573 1.27125 1.28066 1.29759 1.30196 1.32226 1.33411 1.34215 1.36859 1.38211 1.40765 1.43704 1.44932 1.45862 1.47158 1.48200 1.48757 1.50426 1.51638 1.52052 1.53557 1.53634 1.55265 1.55416 1.56524 1.56657 1.57052 1.58814 1.59898 1.60124 1.60883 1.61374 1.63449 1.64765 1.65787 1.66924 1.67930 1.68699 1.69130 1.70171 1.71118 1.71721 1.73176 1.74248 1.74583 1.75937 1.77119 1.78582 1.79069 1.80758 1.82264 1.83116 1.83815 1.84607 1.86771 1.87366 1.89083 1.89807 1.90793 1.91775 1.92604 1.93195 1.93961 1.96078 1.97265 2.00150 2.01061 2.01618 2.04526 2.05776 2.06413 2.07219 2.07390 2.10007 2.11574 2.13243 2.15037 2.18363 2.20575 2.21811 2.22966 2.26920 2.27555 2.28826 2.32045 2.32173 2.33029 2.33060 2.34830 2.36238 2.38253 2.40401 2.42917 2.44777 2.45456 2.47088 2.48065 2.50382 2.51543 2.53247 2.53772 2.54782 2.56317 2.56686 2.57521 2.58286 2.60976 2.61353 2.62121 2.63165 2.64629 2.66733 2.67461 2.68927 2.69426 2.70696 2.72515 2.72580 2.73962 2.75167 2.75542 2.77012 2.78254 2.79861 2.80590 2.81336 2.83520 2.83739 2.83876 2.85355 2.85685 2.88131 2.88802 2.91560 2.91913 2.92951 2.93559 2.94405 2.96111 3.02715 3.08919 3.13803 3.16339 3.19673 3.23067 3.24812 3.26889 3.27588 3.35185 3.36638 3.40348 3.46487 3.48942 3.53116 3.56276 3.60101 3.66706 3.71407 3.77687 3.78182 3.79944 3.81563 3.82294 3.83388 3.84274 3.84800 3.96956 4.00205 4.02851 4.07126 4.15154 4.18039 4.25183 4.28776 4.83528 4.86884 4.90945 5.12066 5.27240 5.77039 7.99307 9.80141 17.37298 17.51547 17.55493 23.52811 23.81514 23.87187 23.89008 23.89099 23.91376 23.96317 23.97629 23.98493 24.04202 24.08295 24.17915 25.89590 26.23267 26.69806 35.54022 50.00842 189.17458 215.79812 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 Cl S O N C C C 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 0.387139 0.216099 -0.276676 0.225942 -0.225312 -0.233057 -0.582062 -0.365539 -0.414770 -0.700984 0.057319 0.963898 -0.397501 -0.664367 -0.295084 -0.159130 0.171377 0.131455 0.149930 0.160415 0.124078 0.169773 0.139281 0.134388 0.143694 0.163934 0.199358 0.208195 0.161648 0.146660 0.128965 0.130933 -0.00000 -2.1631 0.5814 1.6996 2.8117 -99.7014 -109.5671 -111.9690 5.8665 -1.9944 2.3372 7.3777 -2.4879 -4.8898 5.8665 -1.9944 2.3372 -63.8044 5.7455 -3.1653 -2.4345 4.8555 25.4705 8.4201 -6.9000 6.4721 10.8823 -4438.6867 -1494.7742 -809.3441 -2.6408 80.7083 0.1662 -4.2526 3.8256 -1.1862 -1000.2559 -884.2071 -401.1737 23.2049 7.1938 0.2192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 ALCAMI 2024-09-12T00:00:00.000 0 Electronic spectrum orbencarbCONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.552377 RMSD=4.597e-09 PG=C01 [X(C12H16Cl1N1O1S1)] 0 -2.9414177848 -1.9472894449 -0.1631810082 0 0.563702328 -1.2916339039 0.8003059752 0 1.4983698032 1.1431830352 1.3958019914 0 2.9296003316 -0.134969755 0.1769275092 0 3.8907521469 0.9801383492 0.1236364875 0 3.2279937509 -1.3681938379 -0.5576905896 0 1.7569970517 0.0962155548 0.8261692285 0 3.5074961118 2.0769479712 -0.872860104 0 2.8463190209 -1.3186067162 -2.0390469239 0 -0.8639391966 -0.4230807552 1.5836736572 0 -1.6779319873 0.373854321 0.6038514807 0 -2.6397247209 -0.208381821 -0.2315558379 0 -1.4817993577 1.7568297699 0.491903159 0 -3.3843517801 0.5434039964 -1.1351164071 0 -2.2150584095 2.5227660652 -0.4088727645 0 -3.1686776668 1.9160158447 -1.2237491304 0 3.9658835511 1.4058898752 1.1261647511 0 4.8624003641 0.5503291797 -0.1301536796 0 4.2989657218 -1.5592308684 -0.4457059094 0 2.7218974662 -2.2011782377 -0.0663774306 0 3.4553485975 1.6913298052 -1.8931779438 0 2.5376033296 2.5004444221 -0.6087378007 0 4.2508961205 2.879005565 -0.847956074 0 3.4118997766 -0.5494082179 -2.5692585577 0 3.0577605184 -2.2811539339 -2.5132970301 0 1.7810958246 -1.1068742062 -2.1513552693 0 -0.4535887344 0.2177931398 2.3613954623 0 -1.4473339936 -1.2195798367 2.0438152495 0 -0.7240426227 2.2163705289 1.113942555 0 -4.121500082 0.0541023669 -1.7588246648 0 -2.0417013874 3.5906666702 -0.4737584323 0 -3.7468373921 2.5037611107 -1.9274074219 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C12H16ClNOS)] 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 0 241.65249999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;3;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9414,-1.9473,-.1632;.5637,-1.2916,.8003;1.4984,1.1432,1.3958;2.9296,-.135,.1769;3.8908,.9801,.1236;3.228,-1.3682,-.5577;1.757,.0962,.8262;3.5075,2.0769,-.8729;2.8463,-1.3186,-2.039;-.8639,-.4231,1.5837;-1.6779,.3739,.6039;-2.6397,-.2084,-.2316;-1.4818,1.7568,.4919;-3.3844,.5434,-1.1351;-2.2151,2.5228,-.4089;-3.1687,1.916,-1.2237;3.9659,1.4059,1.1262;4.8624,.5503,-.1302;4.299,-1.5592,-.4457;2.7219,-2.2012,-.0664;3.4553,1.6913,-1.8932;2.5376,2.5004,-.6087;4.2509,2.879,-.848;3.4119,-.5494,-2.5693;3.0578,-2.2812,-2.5133;1.7811,-1.1069,-2.1514;-.4536,.2178,2.3614;-1.4473,-1.2196,2.0438;-.724,2.2164,1.1139;-4.1215,.0541,-1.7588;-2.0417,3.5907,-.4738;-3.7468,2.5038,-1.9274; 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 orbencarb CONF21 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 35 32 16 14 12 12 12 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 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 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 14.2400000 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 880 A 784 A 784 1135 880 68 68 1347.4570918637 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 -0.0340561793 0.000000 3.693786 0.000000 5.629668 2.675173 0.000000 6.153782 2.706279 2.273269 0.000000 7.438457 4.085106 2.714495 1.473132 0.000000 6.209076 2.991398 3.621429 1.466132 2.533401 0.000000 5.218221 1.830505 1.219635 1.360132 2.414080 2.494673 0.000000 7.634568 4.776270 3.171015 2.515670 1.530648 3.470800 3.142332 0.000000 6.116536 3.643212 4.435714 2.513658 3.324495 1.530539 3.376064 3.650608 0.000000 3.112978 1.845592 2.840595 4.056216 5.167961 4.714085 2.777191 5.603048 5.262327 0.000000 2.751807 2.799530 3.362729 4.655161 5.622137 5.334043 3.453295 5.654190 5.506195 1.502578 0.000000 1.766209 3.535551 4.647456 5.584768 6.647245 5.990129 4.532408 6.589562 5.881862 2.548444 1.400696 0.000000 4.034863 3.684063 3.174115 4.810256 5.440880 5.748876 3.655021 5.182482 5.881890 2.515099 1.401293 2.392956 0.000000 2.710056 4.764489 5.532292 6.484415 7.396103 6.907296 5.520877 7.065274 6.565473 3.831239 2.442258 1.391428 2.781960 0.000000 4.535345 4.871681 4.353120 5.820158 6.320142 6.692424 4.815672 5.758617 6.559814 3.804442 2.435557 2.769648 1.391303 2.410923 0.000000 4.012677 5.321323 5.407463 6.584636 7.247542 7.221293 5.637030 6.687325 6.878058 4.320280 2.817926 2.403602 2.411299 1.392277 1.393398 0.000000 7.785694 4.354039 2.496066 2.085469 1.091775 3.327971 2.585425 2.157901 4.323757 5.184750 5.761125 6.934215 5.495698 7.738426 6.465895 7.528897 0.000000 8.193825 4.768374 3.741219 2.073560 1.092358 2.556326 3.280900 2.172083 3.346846 6.056046 6.583757 7.541075 6.487794 8.307763 7.352456 8.219444 1.764671 0.000000 7.256277 3.946688 4.305523 2.071558 2.634233 1.093625 3.289342 3.745755 2.169520 5.662579 6.368806 7.072205 6.729979 7.995607 7.687429 8.273354 3.372486 2.206190 0.000000 5.669830 2.497242 3.849642 2.090826 3.394569 1.091506 2.646827 4.423793 2.164680 4.329264 5.141838 5.722370 5.800739 6.779470 6.841527 7.279401 3.997574 3.486633 1.744457 0.000000 7.559832 4.951217 3.866215 2.810181 2.182409 3.346028 3.581011 1.092002 3.074396 5.934263 5.858453 6.596955 5.483460 6.976668 5.920132 6.661557 3.075476 2.527831 3.656913 4.361969 0.000000 7.071105 4.501283 2.634453 2.777830 2.163034 3.930090 2.906651 1.090780 4.089773 4.992410 4.874782 5.855317 4.233199 6.259124 4.756915 5.769007 2.499584 3.071917 4.428311 4.736388 1.773897 0.000000 8.688580 5.805721 3.952712 3.446775 2.163190 4.378274 4.094649 1.093874 4.583828 6.555771 6.598070 7.575788 5.993188 7.989650 6.490629 7.491238 2.479608 2.512352 4.456687 5.362553 1.770864 1.770849 0.000000 6.935988 4.474047 4.716796 2.818849 3.133767 2.179596 3.832031 3.128043 1.092095 5.962013 6.068561 6.496408 6.215926 7.031361 6.765218 7.154908 4.217374 3.043453 2.513186 3.077151 2.340914 3.729563 3.926935 0.000000 6.451717 4.263736 5.425757 3.443812 4.275900 2.164918 4.300687 4.678285 1.093672 5.968026 6.260389 6.477968 6.778211 7.167867 7.436993 7.618904 5.259721 4.117450 2.517280 2.471157 4.040204 5.173161 5.551953 1.768471 0.000000 5.192424 3.198201 4.210109 2.772104 3.739232 2.168310 3.211488 3.840798 1.091854 4.627551 4.663539 4.902711 5.082726 5.517065 5.672723 5.873549 4.672196 4.040547 3.074660 2.535694 3.271043 3.995588 4.866827 1.773396 1.771950 0.000000 4.153356 2.397968 2.366191 4.042562 4.945911 4.958878 2.694140 5.441237 5.710850 1.088098 2.147634 3.418218 2.630751 4.573947 4.011242 4.807175 4.740159 5.880318 5.798656 4.672175 5.962591 4.793685 6.286029 6.312048 6.506684 5.207060 0.000000 2.762731 2.365539 3.831415 4.880492 6.084489 5.352439 3.671746 6.627551 5.925793 1.089261 2.160024 2.760730 3.356878 4.118951 4.539849 4.844787 6.085893 6.904453 6.271606 4.774824 6.928897 6.062536 7.591480 6.733627 6.495390 5.294801 1.776071 0.000000 4.887112 3.750033 2.484007 4.444762 4.879068 5.591248 3.276191 4.676830 5.931685 2.684571 2.136578 3.370405 1.082731 3.864496 2.153131 3.395770 4.759458 5.960857 6.474433 5.725591 5.175495 3.699549 5.388705 6.190438 6.905551 5.289787 2.371412 3.632295 0.000000 2.818553 5.505568 6.536108 7.314431 8.282354 7.581603 6.421892 7.942192 7.107275 4.691663 3.414016 2.144086 3.864334 1.082504 3.398704 2.158911 8.692311 9.143811 8.673602 7.401538 7.752883 7.186859 8.882949 7.600865 7.587123 6.028481 5.518748 4.820114 4.946808 0.000000 5.619155 5.678752 4.692285 6.246407 6.508897 7.236507 5.322698 5.765780 7.102382 4.661579 3.411957 3.853448 2.146847 3.394984 1.083824 2.153373 6.589695 7.551711 8.168616 7.510213 5.986634 4.709229 6.343758 7.160524 8.040056 6.284505 4.683639 5.461678 2.479054 4.299331 0.000000 4.855208 6.358160 6.356657 7.481039 8.053632 8.094222 6.608378 7.342996 7.621855 5.404183 3.901813 3.384868 3.397259 2.145255 2.157002 1.083904 8.367538 9.009162 9.134456 8.212455 7.247944 6.421300 8.078971 7.809055 8.339139 6.606428 5.870687 5.909449 4.297638 2.483872 2.490371 0.000000 C12H16ClNOS 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 0 241.65249999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;3;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0687,-1.9106,.258;-.4493,-1.3856,-.7382;-1.4317,.9879,-1.485;-2.8369,-.238,-.1847;-3.8196,.8594,-.2003;-3.1106,-1.4277,.6271;-1.6695,-.0257,-.8496;-3.4571,2.0244,.7239;-2.7289,-1.2769,2.1016;.9606,-.5409,-1.5778;1.7595,.3323,-.6521;2.7331,-.177,.2167;1.5365,1.7155,-.6276;3.4636,.6449,1.0693;2.2553,2.5511,.2214;3.2212,2.0159,1.0712;-3.9037,1.2191,-1.2277;-4.7825,.4277,.0821;-4.1777,-1.6463,.5296;-2.5887,-2.2802,.1886;-3.3967,1.7053,1.7665;-2.4958,2.4491,.4316;-4.216,2.8086,.6497;-3.309,-.4868,2.5831;-2.9211,-2.2114,2.6363;-1.6679,-1.0378,2.1982;.5372,.0413,-2.3938;1.5591,-1.3534,-1.9877;.7695,2.1198,-1.276;4.2106,.2105,1.7213;2.0612,3.6174,.2188;3.7883,2.6582,1.7351; 0.6503947 0.2616092 0.2263714 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= 784 RedAO= T EigKep= 1.28D-06 NBF= 784 NBsUse= 782 1.00D-06 EigRej= 9.03D-07 NBFU= 782 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= 866 866 866 866 866 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1455.55670295475 -1455.60348985025 -0.046786895500 -1455.60324445056 0.000245399685 -1455.60382443180 -0.000579981231 -1455.60383870404 -0.000014272241 -1455.60384462254 -0.000005918500 -1455.60384545621 -0.000000833670 -1455.60384548337 -0.000000027167 -1455.60384549695 -0.000000013578 -1455.60384549764 -0.000000000688 -1455.60384549768 -0.000000000044 -1455.60384549776 -0.000000000078 -1455.60384550 12 1.451031150335e+03 -6.124538459880e+03 1.870480428362e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414013564 LenY= 1413238284 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. PT15908.200S 2024-09-12T07:43:20.000 -101.55219 -88.85443 -19.10132 -14.35255 -10.29398 -10.23847 -10.21994 -10.21251 -10.20716 -10.19869 -10.18704 -10.18491 -10.18077 -10.18001 -10.17127 -10.16468 -9.46701 -7.93981 -7.23073 -7.22233 -7.22192 -5.90316 -5.89973 -5.89474 -1.05343 -0.94813 -0.89615 -0.83865 -0.80951 -0.78237 -0.76242 -0.74546 -0.73467 -0.67872 -0.65160 -0.63782 -0.61489 -0.59132 -0.54611 -0.51971 -0.50475 -0.49031 -0.48339 -0.46780 -0.46240 -0.44298 -0.44111 -0.43668 -0.43389 -0.42810 -0.41457 -0.40684 -0.39930 -0.38824 -0.38643 -0.37419 -0.37106 -0.36872 -0.36278 -0.35422 -0.34470 -0.33534 -0.31738 -0.26853 -0.26392 -0.26220 -0.25177 -0.24241 -0.03274 -0.02512 -0.00691 -0.00047 0.00164 0.01001 0.01361 0.01751 0.02243 0.02544 0.02946 0.03674 0.04059 0.04480 0.04800 0.05216 0.05334 0.06274 0.06318 0.06834 0.07034 0.07406 0.07774 0.08523 0.08648 0.08975 0.09284 0.09798 0.10092 0.10630 0.11141 0.11274 0.11922 0.12264 0.12723 0.12896 0.13359 0.13645 0.14320 0.14544 0.14685 0.15214 0.15852 0.15996 0.16073 0.16536 0.16739 0.16837 0.17554 0.17733 0.18181 0.18422 0.18740 0.19017 0.19139 0.19487 0.19708 0.19932 0.20471 0.20705 0.21170 0.21409 0.21638 0.22027 0.22164 0.22748 0.23009 0.23421 0.23608 0.24058 0.24217 0.24885 0.25216 0.25271 0.25937 0.26271 0.26308 0.26865 0.27398 0.28052 0.28454 0.28616 0.29353 0.29891 0.30005 0.30447 0.31124 0.31344 0.31668 0.32461 0.32602 0.32961 0.33354 0.33734 0.34015 0.34487 0.35289 0.35512 0.35832 0.36246 0.36556 0.37336 0.37766 0.38255 0.38636 0.39250 0.39902 0.40112 0.41117 0.41220 0.42200 0.42514 0.43084 0.43445 0.43554 0.44128 0.45004 0.45288 0.45980 0.46221 0.46907 0.47369 0.47741 0.48154 0.48303 0.48819 0.49463 0.49796 0.50459 0.51063 0.52180 0.52460 0.53069 0.53846 0.54439 0.54938 0.55003 0.55410 0.55676 0.56593 0.57108 0.57352 0.57853 0.58634 0.59044 0.59241 0.59453 0.60012 0.60368 0.60894 0.61602 0.61858 0.62403 0.62614 0.63338 0.63473 0.63625 0.64468 0.64647 0.65384 0.65635 0.66142 0.66772 0.67130 0.67899 0.68143 0.68501 0.68898 0.69621 0.70495 0.70860 0.71398 0.71613 0.72626 0.72699 0.73343 0.74669 0.74780 0.75270 0.75723 0.76311 0.76413 0.77330 0.77843 0.78812 0.79768 0.80182 0.80572 0.81326 0.81708 0.83174 0.83761 0.84392 0.85081 0.86587 0.87345 0.87871 0.88381 0.89379 0.90982 0.91757 0.92267 0.92704 0.93896 0.94977 0.95605 0.96237 0.97148 0.97492 0.97825 0.98943 0.99386 1.00355 1.00752 1.01159 1.02322 1.03446 1.03800 1.03956 1.05127 1.06415 1.07615 1.08446 1.08697 1.08950 1.10067 1.10315 1.10892 1.11755 1.11804 1.12388 1.13486 1.13827 1.14345 1.14544 1.15378 1.15865 1.15963 1.16844 1.17248 1.18387 1.18699 1.18834 1.19250 1.19890 1.20753 1.20817 1.21420 1.21730 1.22819 1.23130 1.23462 1.23718 1.24196 1.24340 1.25351 1.25972 1.26469 1.26739 1.27399 1.27806 1.28203 1.28657 1.29682 1.30326 1.30802 1.31442 1.31930 1.32328 1.32962 1.33637 1.34205 1.34911 1.34945 1.35758 1.36477 1.37236 1.37937 1.38210 1.38770 1.39418 1.40019 1.40649 1.40933 1.41078 1.42293 1.42469 1.43298 1.43865 1.45148 1.46178 1.46818 1.47803 1.48211 1.48735 1.49665 1.50466 1.50826 1.51474 1.51954 1.52662 1.53189 1.54854 1.55893 1.56175 1.57216 1.58263 1.59447 1.60678 1.62140 1.62866 1.63537 1.64793 1.66180 1.67912 1.68656 1.69563 1.70325 1.71841 1.72914 1.73636 1.74475 1.74844 1.77731 1.78643 1.80584 1.80728 1.82366 1.83046 1.83360 1.87165 1.88164 1.88611 1.89594 1.90829 1.91747 1.92006 1.92443 1.93206 1.94413 1.96005 1.96723 1.98921 1.99542 2.00253 2.01957 2.02116 2.03713 2.04789 2.04878 2.06054 2.06577 2.07473 2.07999 2.09113 2.09481 2.11346 2.12917 2.14117 2.15030 2.16327 2.16905 2.17708 2.20377 2.21000 2.22333 2.23319 2.23864 2.24738 2.25316 2.26241 2.26692 2.28491 2.31102 2.33349 2.33983 2.35241 2.36546 2.37382 2.41163 2.42595 2.42836 2.44798 2.45294 2.51157 2.51731 2.52078 2.55763 2.58275 2.58435 2.61503 2.62760 2.63436 2.64723 2.65681 2.66431 2.67986 2.69562 2.72413 2.73605 2.74733 2.76406 2.76894 2.78203 2.78527 2.78998 2.80373 2.81705 2.82229 2.83355 2.84087 2.84929 2.86450 2.86883 2.88157 2.88333 2.88943 2.90317 2.90858 2.91685 2.92174 2.92639 2.93639 2.94008 2.95463 2.97895 2.99301 3.00018 3.02210 3.03955 3.04262 3.04868 3.05107 3.06470 3.07214 3.07942 3.09209 3.11582 3.12369 3.12695 3.13535 3.14464 3.16074 3.17391 3.17692 3.18606 3.19686 3.19958 3.20043 3.22057 3.24388 3.24631 3.25060 3.26278 3.26859 3.27334 3.28757 3.29033 3.29783 3.31728 3.31850 3.33505 3.34827 3.35055 3.36178 3.36928 3.38595 3.39167 3.41654 3.42678 3.44125 3.44712 3.45009 3.46711 3.48845 3.51432 3.51708 3.53066 3.54374 3.56426 3.56727 3.58875 3.59920 3.61196 3.62342 3.62657 3.64147 3.66040 3.68176 3.69122 3.70830 3.71451 3.73682 3.74056 3.74870 3.75701 3.77738 3.79066 3.80218 3.83007 3.83504 3.86520 3.87267 3.88649 3.90030 3.93917 3.95242 3.95633 3.98770 4.04125 4.06256 4.07062 4.10341 4.10808 4.12407 4.12924 4.15445 4.16181 4.17686 4.18116 4.19972 4.20953 4.22493 4.25215 4.26737 4.26997 4.29580 4.31078 4.31510 4.32475 4.32921 4.33139 4.33985 4.34133 4.34706 4.35843 4.36754 4.37301 4.39874 4.41651 4.42554 4.43160 4.44720 4.44999 4.46741 4.47242 4.47315 4.50090 4.51478 4.52121 4.53862 4.56518 4.58780 4.59269 4.59667 4.60983 4.61566 4.63192 4.64442 4.67039 4.67781 4.68757 4.69506 4.70542 4.72574 4.74349 4.75223 4.76009 4.78706 4.79989 4.83025 4.87695 4.89652 4.91641 4.92774 4.95488 4.96730 4.97480 5.02340 5.08066 5.14696 5.17451 5.18062 5.19766 5.20708 5.23662 5.27825 5.28069 5.31231 5.31867 5.36825 5.42782 5.44839 5.50126 5.50802 5.51692 5.54194 5.58309 5.65650 5.68373 5.72688 5.75731 5.76273 5.79351 5.81145 5.81834 5.82400 5.84510 5.86016 5.90553 5.91789 5.92896 5.94832 5.99027 5.99378 6.19285 6.32236 6.59668 6.62282 6.84574 7.08520 7.10781 7.14057 7.15110 7.18432 7.20332 7.20465 7.21400 7.21922 7.23071 7.24700 7.28386 7.29718 7.31018 7.33415 7.36317 7.37128 7.37306 7.39186 7.40160 7.43190 7.43833 7.44360 7.45693 7.47427 7.53818 7.55423 7.60464 7.63493 7.64362 7.66779 7.70254 7.73015 7.75693 7.83768 7.85869 7.86271 7.90204 7.91321 7.93494 7.93732 7.95371 7.96403 7.97473 7.97956 8.07461 8.09232 8.19781 8.22928 8.27021 8.27784 8.28455 8.30355 8.31220 8.31613 8.39187 8.42458 8.46981 8.53800 8.60766 9.36885 10.05374 10.58727 10.63195 10.87869 11.21283 11.36681 14.45764 14.50895 14.70197 14.82590 15.08743 17.52985 17.97446 18.04561 23.95029 24.27896 24.30470 24.38551 24.46702 24.48251 24.92164 24.97594 25.11376 25.34850 25.39965 25.77886 26.14944 27.12773 28.30930 36.12767 50.46315 189.58695 216.07215 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 Cl S O N C C C 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 -0.330603 -0.356838 -0.647250 -0.219074 -0.071090 -0.227323 0.394068 -0.357877 -0.366800 -0.566621 1.108185 0.656080 -0.342067 -0.652959 -0.342222 -0.173866 0.160123 0.132191 0.145509 0.177584 0.144647 0.187617 0.143213 0.145980 0.143461 0.176797 0.193447 0.181834 0.154600 0.141203 0.133192 0.134858 -0.00000 -2.1399 0.5244 1.6619 2.7597 -99.7447 -109.3994 -111.6406 5.7799 -2.0477 2.2517 7.1835 -2.4712 -4.7124 5.7799 -2.0477 2.2517 -62.6754 4.6517 -3.6075 -2.7082 4.4426 24.0067 8.0757 -7.0072 5.9599 10.3736 -4436.0459 -1496.8429 -807.6622 -2.5023 77.6998 -1.1519 -4.5556 4.0206 -1.3900 -1001.0581 -883.2822 -400.4571 21.8952 7.0272 -0.5462 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 ALCAMI 2024-09-12T00:00:00.000 0 Single Point orbencarb CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.6038455 RMSD=4.348e-09 Dipole=0.8389974,0.1808744,-0.6649958 Quadrupole=5.5109955,-2.2242163,-3.2867792,-4.2359748,-1.2058648,-1.7930916 PG=C01 [X(C12H16Cl1N1O1S1)] 0 -2.9414177848 -1.9472894449 -0.1631810082 0 0.563702328 -1.2916339039 0.8003059752 0 1.4983698032 1.1431830352 1.3958019914 0 2.9296003316 -0.134969755 0.1769275092 0 3.8907521469 0.9801383492 0.1236364875 0 3.2279937509 -1.3681938379 -0.5576905896 0 1.7569970517 0.0962155548 0.8261692285 0 3.5074961118 2.0769479712 -0.872860104 0 2.8463190209 -1.3186067162 -2.0390469239 0 -0.8639391966 -0.4230807552 1.5836736572 0 -1.6779319873 0.373854321 0.6038514807 0 -2.6397247209 -0.208381821 -0.2315558379 0 -1.4817993577 1.7568297699 0.491903159 0 -3.3843517801 0.5434039964 -1.1351164071 0 -2.2150584095 2.5227660652 -0.4088727645 0 -3.1686776668 1.9160158447 -1.2237491304 0 3.9658835511 1.4058898752 1.1261647511 0 4.8624003641 0.5503291797 -0.1301536796 0 4.2989657218 -1.5592308684 -0.4457059094 0 2.7218974662 -2.2011782377 -0.0663774306 0 3.4553485975 1.6913298052 -1.8931779438 0 2.5376033296 2.5004444221 -0.6087378007 0 4.2508961205 2.879005565 -0.847956074 0 3.4118997766 -0.5494082179 -2.5692585577 0 3.0577605184 -2.2811539339 -2.5132970301 0 1.7810958246 -1.1068742062 -2.1513552693 0 -0.4535887344 0.2177931398 2.3613954623 0 -1.4473339936 -1.2195798367 2.0438152495 0 -0.7240426227 2.2163705289 1.113942555 0 -4.121500082 0.0541023669 -1.7588246648 0 -2.0417013874 3.5906666702 -0.4737584323 0 -3.7468373921 2.5037611107 -1.9274074219