Gaussian 16 GINC-BELVIS19 VALENTIN Optimization Clothianidin/ CONF3 gas EM64L-G16RevC.01 14-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 64 64 394 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(C6H8ClN5O2S)] C1[X(C6H8ClN5O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 241.6144999999999 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;1;5;6;7;8;9;3;4;2;16;17;18;19;20;21;22;23/rA:23nCl0S0O0O0N0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:3.6464,1.7672,-1.1202;1.0306,1.019,.0609;-2.4922,2.3892,-.4944;-3.4004,.6848,-1.4105;-1.1065,-1.4573,1.0973;-2.6153,-1.6467,-.6278;3.2644,-.0294,.7746;-1.8455,.4596,.2037;-2.6238,1.2012,-.6097;-.2303,-.6841,1.9572;1.0113,-.1979,1.286;-1.8951,-.8623,.1737;2.2843,-.6152,1.5163;-2.6574,-3.0829,-.5512;2.7419,.8329,-.0186;.0608,-1.3306,2.7862;-.7999,.1412,2.3794;-.8419,-2.4149,.9425;2.5568,-1.3657,2.2462;-3.1968,-1.1427,-1.2839;-2.941,-3.4317,.4438;-1.7067,-3.5454,-.8314;-3.4056,-3.4406,-1.2526; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5088016/Gau-22094.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5088016/" chk=/home/valentin/Almacen/Insecticides/G4/Clothianidin/gaussian/gas/CONF3/opt- #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 Clothianidin/ CONF3 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 2 2 2 2 2 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 10 10 10 11 13 14 14 14 15 11 15 9 9 10 12 18 12 14 20 13 15 9 12 11 16 17 13 19 21 22 23 1.7043 1.7269 1.7232 1.2008 1.2293 1.4508 1.3523 1.0055 1.3328 1.4389 1.0112 1.3616 1.2829 1.3481 1.3232 1.4928 1.0909 1.0881 1.3593 1.0818 1.0918 1.0936 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 10 12 12 12 14 13 9 3 3 4 5 5 5 11 11 16 2 2 10 5 5 6 7 7 11 6 6 6 21 21 22 1 1 2 2 5 5 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 12 18 18 14 20 20 15 12 4 8 8 11 16 17 16 17 17 10 13 13 6 8 8 11 19 19 21 22 23 22 23 23 2 7 7 88.1499 121.4979 116.0933 117.8583 124.8355 114.0531 121.011 109.442 120.9508 123.1878 115.0283 121.7825 114.1715 107.1999 108.5409 108.2253 111.2747 107.1206 123.8982 109.0311 127.0707 117.8317 113.718 128.4483 116.7271 118.9938 124.2774 112.0171 112.5246 108.3259 108.9171 107.7184 107.1072 119.848 123.5025 116.6487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 8 12 12 12 18 18 18 10 10 18 18 14 14 20 20 12 12 12 20 20 20 15 15 13 13 12 12 9 9 5 5 16 16 17 17 2 2 10 10 2 2 2 2 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 15 15 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 15 15 9 9 12 12 11 11 11 11 11 11 13 13 13 13 10 13 1 7 3 11 16 17 11 16 17 6 8 6 8 5 8 5 8 21 22 23 21 22 23 11 19 1 2 3 4 5 6 2 13 2 13 2 13 7 19 7 19 -179.6609 0.2935 179.391 -0.3008 179.5605 -76.6742 163.4718 48.0768 78.876 -40.978 -156.373 176.3168 -4.1523 21.179 -159.29 2.523 -176.9287 178.8969 -0.5548 55.2459 -67.8665 173.9153 -120.8903 115.9973 -2.2209 0.0459 -179.5031 -179.4748 0.2046 -179.9506 -0.3566 -176.7091 2.7613 69.3896 -110.5565 -171.3338 8.7202 -53.8944 126.1595 -0.262 179.2607 179.6906 -0.7867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 409 A 394 A 635 409 1245.9511584077 23 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= 394 RedAO= T EigKep= 5.90D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 13 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00482 0.00732 0.01189 0.01475 0.01639 0.02007 0.02177 0.02329 0.02474 0.02587 0.02625 0.02900 0.02965 0.04643 0.05973 0.06567 0.06752 0.07317 0.07799 0.10262 0.13558 0.15050 0.15488 0.15940 0.16032 0.16059 0.16101 0.21706 0.22267 0.23164 0.23508 0.24390 0.24894 0.25075 0.25446 0.25921 0.28064 0.31509 0.32552 0.33291 0.33936 0.34448 0.34602 0.34755 0.35202 0.35278 0.35630 0.35876 0.39872 0.40383 0.45587 0.46655 0.49270 0.51463 0.51924 0.55322 0.58631 0.65467 0.65794 0.88643 1.02336 1.35327 -8.38531265e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.27461 3.30907 3.30942 2.30351 2.36657 2.77545 2.57885 1.90498 2.53519 2.74507 1.92102 2.59987 2.43705 2.59029 2.52673 2.83558 2.06387 2.05718 2.57902 2.04611 2.06858 2.07142 2.05732 1.53182 2.12920 2.01980 2.04251 2.18220 1.97887 2.12045 1.91438 2.10001 2.14229 2.01059 2.13027 1.99288 1.86782 1.88112 1.89059 1.94253 1.88481 2.16207 1.90500 2.21611 2.06055 1.98922 2.23338 2.04039 2.07384 2.16891 1.94543 1.95329 1.88811 1.90567 1.88921 1.87983 2.09844 2.15155 2.03318 -3.13535 0.00283 3.13431 -0.00218 3.13205 -1.37521 2.81606 0.79258 1.30573 -0.78619 -2.80967 3.02051 -0.12898 0.34520 -2.80429 0.03499 -3.09744 3.11495 -0.01748 0.97360 -1.16625 3.04870 -2.10165 2.04169 -0.02654 0.00163 -3.13060 -3.13552 0.00080 -3.14137 -0.00864 -3.09623 0.03651 1.24737 -1.89019 -2.95672 0.18891 -0.88718 2.25846 -0.00320 3.12846 3.13484 -0.01668 0.00002 0.00002 0.00001 -0.00004 -0.00003 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00004 -0.00004 0.00002 0.00005 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -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 -0.00001 -0.00005 -0.00003 0.00000 -0.00006 0.00002 0.00008 0.00002 -0.00002 0.00003 -0.00002 -0.00007 -0.00000 0.00011 -0.00006 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00014 -0.00013 -0.00014 -0.00004 0.00004 -0.00005 -0.00004 -0.00009 0.00004 -0.00005 0.00001 0.00012 -0.00008 0.00001 -0.00011 0.00004 0.00001 0.00019 -0.00001 -0.00018 -0.00003 -0.00002 0.00005 0.00003 0.00004 -0.00006 -0.00003 -0.00003 -0.00002 0.00001 0.00007 0.00001 0.00003 -0.00005 0.00003 -0.00014 0.00011 -0.00005 -0.00011 -0.00001 0.00039 0.00050 0.00053 -0.00062 -0.00051 -0.00048 -0.00013 -0.00009 0.00089 0.00093 0.00028 0.00024 -0.00060 -0.00065 -0.00038 -0.00035 -0.00033 0.00057 0.00060 0.00062 0.00002 -0.00006 0.00001 0.00008 0.00043 0.00042 0.00020 0.00024 -0.00033 -0.00064 -0.00042 -0.00073 -0.00046 -0.00077 -0.00011 -0.00002 0.00017 0.00025 0.00007 0.00007 0.00006 -0.00003 0.00001 0.00005 -0.00000 0.00000 -0.00004 0.00005 0.00003 0.00010 -0.00006 0.00002 0.00009 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00003 0.00003 0.00000 0.00001 0.00002 -0.00003 -0.00005 -0.00002 0.00001 0.00006 -0.00001 0.00001 -0.00007 0.00002 0.00005 0.00003 0.00000 -0.00003 -0.00004 -0.00003 0.00006 0.00001 -0.00004 -0.00000 0.00002 0.00000 0.00001 -0.00007 0.00006 0.00001 -0.00012 -0.00004 0.00003 0.00004 0.00020 -0.00002 -0.00005 -0.00006 0.00008 0.00005 0.00004 -0.00016 -0.00020 -0.00025 -0.00029 0.00035 0.00040 0.00004 0.00009 -0.00016 -0.00016 -0.00015 0.00018 0.00017 0.00019 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00018 0.00024 0.00019 0.00011 0.00002 0.00010 0.00001 0.00014 0.00005 0.00004 0.00002 0.00011 0.00010 0.00006 0.00002 0.00003 -0.00003 -0.00006 0.00007 0.00008 0.00002 -0.00005 0.00008 0.00000 0.00004 -0.00006 0.00013 0.00003 -0.00002 -0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00013 -0.00013 -0.00012 -0.00006 0.00001 -0.00002 -0.00001 -0.00009 0.00005 -0.00003 -0.00002 0.00007 -0.00009 0.00002 -0.00005 0.00003 0.00002 0.00011 0.00001 -0.00013 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00007 -0.00002 0.00003 0.00007 0.00001 -0.00004 0.00001 0.00003 -0.00026 0.00007 -0.00002 -0.00007 0.00019 0.00037 0.00046 0.00047 -0.00054 -0.00046 -0.00045 -0.00029 -0.00029 0.00064 0.00064 0.00063 0.00064 -0.00056 -0.00056 -0.00054 -0.00052 -0.00048 0.00075 0.00077 0.00081 0.00002 -0.00005 -0.00001 0.00005 0.00043 0.00060 0.00043 0.00043 -0.00022 -0.00062 -0.00033 -0.00072 -0.00032 -0.00071 -0.00007 0.00000 0.00028 0.00035 3.27468 3.30910 3.30945 2.30348 2.36651 2.77551 2.57893 1.90500 2.53514 2.74514 1.92102 2.59991 2.43699 2.59042 2.52676 2.83557 2.06386 2.05717 2.57900 2.04611 2.06856 2.07140 2.05731 1.53179 2.12907 2.01967 2.04239 2.18214 1.97887 2.12043 1.91437 2.09992 2.14234 2.01056 2.13025 1.99296 1.86773 1.88113 1.89054 1.94255 1.88483 2.16218 1.90502 2.21599 2.06055 1.98921 2.23339 2.04038 2.07386 2.16891 1.94541 1.95322 1.88809 1.90570 1.88928 1.87984 2.09840 2.15156 2.03322 -3.13561 0.00290 3.13429 -0.00225 3.13224 -1.37484 2.81651 0.79305 1.30518 -0.78665 -2.81011 3.02022 -0.12928 0.34584 -2.80366 0.03562 -3.09681 3.11439 -0.01804 0.97306 -1.16677 3.04822 -2.10090 2.04245 -0.02574 0.00165 -3.13065 -3.13553 0.00085 -3.14094 -0.00804 -3.09580 0.03695 1.24715 -1.89080 -2.95705 0.18818 -0.88749 2.25774 -0.00327 3.12846 3.13512 -0.01633 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000012 0.001253 0.000425 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.174902e-08 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 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 10 10 10 11 13 14 14 14 15 11 15 9 9 10 12 18 12 14 20 13 15 9 12 11 16 17 13 19 21 22 23 1.7329 1.7511 1.7513 1.219 1.2523 1.4687 1.3647 1.0081 1.3416 1.4526 1.0166 1.3758 1.2896 1.3707 1.3371 1.5005 1.0922 1.0886 1.3648 1.0828 1.0946 1.0962 1.0887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 10 10 12 12 12 14 13 9 3 3 4 5 5 5 11 11 16 2 2 10 5 5 6 7 7 11 6 6 6 21 21 22 1 1 2 2 5 5 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 12 18 18 14 20 20 15 12 4 8 8 11 16 17 16 17 17 10 13 13 6 8 8 11 19 19 21 22 23 22 23 23 2 7 7 87.7668 121.9944 115.7258 117.0272 125.0308 113.3807 121.4926 109.6859 120.3215 122.7442 115.1984 122.0553 114.1838 107.0184 107.78 108.323 111.2987 107.9914 123.8773 109.1485 126.9739 118.061 113.974 127.9631 116.9056 118.8225 124.2695 111.4649 111.9151 108.181 109.1869 108.2436 107.7061 120.2318 123.2747 116.4928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 8 12 12 12 18 18 18 10 10 18 18 14 14 20 20 12 12 12 20 20 20 15 15 13 13 12 12 9 9 5 5 16 16 17 17 2 2 10 2 2 2 2 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 15 15 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 15 15 9 9 12 12 11 11 11 11 11 11 13 13 13 10 13 1 7 3 11 16 17 11 16 17 6 8 6 8 5 8 5 8 21 22 23 21 22 23 11 19 1 2 3 4 5 6 2 13 2 13 2 13 7 19 7 -179.6423 0.162 179.5828 -0.125 179.4535 -78.7937 161.3481 45.4115 74.8127 -45.0454 -160.9821 173.0624 -7.3903 19.7786 -160.6742 2.0048 -177.4705 178.4738 -1.0015 55.7832 -66.8213 174.6778 -120.4155 116.98 -1.5208 0.0935 -179.37 -179.6521 0.0458 -179.9871 -0.4951 -177.4011 2.0921 71.4689 -108.2997 -169.4078 10.8236 -50.8314 129.4 -0.1835 179.2477 179.6131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0214402462 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.6144999999999 AuxInfo=1/0/N:10;11;12;13;14;15;1;5;6;7;8;9;3;4;2;16;17;18;19;20;21;22;23/rA:23nCl0S0O0O0N0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:3.6464,1.7673,-1.1202;1.0306,1.019,.0609;-2.4922,2.3892,-.4944;-3.4004,.6848,-1.4106;-1.1065,-1.4573,1.0973;-2.6153,-1.6467,-.6278;3.2644,-.0294,.7746;-1.8455,.4596,.2037;-2.6238,1.2012,-.6097;-.2303,-.6841,1.9572;1.0113,-.1979,1.286;-1.8951,-.8623,.1737;2.2843,-.6152,1.5163;-2.6573,-3.0829,-.5512;2.7419,.8329,-.0186;.0608,-1.3306,2.7862;-.7999,.1412,2.3793;-.8419,-2.4149,.9425;2.5568,-1.3657,2.2462;-3.1968,-1.1427,-1.2839;-2.941,-3.4317,.4438;-1.7067,-3.5454,-.8313;-3.4056,-3.4406,-1.2526; 0.000000 2.966058 0.000000 6.201698 3.820453 0.000000 7.135340 4.680831 2.137515 0.000000 6.156736 3.431218 4.387358 4.017400 0.000000 7.148907 4.568675 4.039951 2.581640 2.299619 0.000000 2.638917 2.568721 6.371680 7.050103 4.609579 6.257282 0.000000 5.798591 2.933448 2.151436 2.252566 2.240363 2.391783 5.164904 0.000000 6.316371 3.719862 1.200756 1.229299 3.504788 2.847996 6.172636 1.348051 0.000000 5.523400 2.843594 4.535604 4.823365 1.450843 3.646491 3.746997 2.644202 3.983979 0.000000 4.073735 1.726883 4.705104 5.245377 2.471245 4.349069 2.316515 3.124978 4.331929 1.492795 0.000000 6.268702 3.480133 3.372703 2.677568 1.352327 1.332833 5.260691 1.323217 2.324421 2.446204 3.182117 0.000000 3.805570 2.522020 5.990378 6.524741 3.518901 5.446810 1.361574 4.464731 5.648799 2.553894 1.359276 4.396694 0.000000 7.974030 5.549877 5.474881 3.935245 2.786650 1.438874 6.793309 3.711973 4.284678 4.235203 5.015785 2.457185 5.897842 0.000000 1.704279 1.723240 5.481258 6.299742 4.615271 5.934588 1.282854 4.607930 5.410698 3.878004 2.399903 4.940859 2.159256 6.690977 0.000000 6.141110 3.726697 5.578289 5.801226 2.056933 4.349322 4.000365 3.675379 5.014906 1.090874 2.106431 3.296920 2.658674 4.647264 4.442542 0.000000 5.887326 3.081608 4.021900 4.628294 2.071912 3.941460 4.373002 2.434773 3.658465 1.088081 2.142678 2.659170 3.290845 4.736390 4.332806 1.752932 0.000000 6.472220 4.009340 5.278957 4.657315 1.005526 2.490150 4.751899 3.133061 4.319808 2.097461 2.909906 2.027487 3.652600 2.444019 4.931067 2.321591 2.932616 0.000000 4.726005 3.576558 6.863186 7.284557 3.840402 5.923675 2.110003 5.185032 6.448592 2.883791 2.162005 4.936398 1.081803 6.161330 3.161904 2.554038 3.681936 3.788379 0.000000 7.438030 4.934793 3.686976 1.843141 3.184071 1.011250 6.871978 2.570286 2.505367 4.417575 5.020528 1.974278 6.177561 2.142962 6.385306 5.216584 4.562099 3.481491 6.753939 0.000000 8.536321 5.977322 5.913024 4.538148 2.773193 2.107227 7.084645 4.049699 4.761733 4.145771 5.175679 2.787214 6.032165 1.091850 7.120099 4.348788 4.593059 2.385122 6.143542 2.879175 0.000000 7.547424 5.396524 5.995776 4.593264 2.905204 2.114696 6.297117 4.138931 4.839458 4.259418 4.803841 2.871325 5.479618 1.093608 6.294465 4.595199 4.972122 2.274284 5.692124 2.863205 1.778296 0.000000 8.767495 6.425891 5.949337 4.128354 3.839396 2.057366 7.761060 4.445895 4.750843 5.289886 6.038908 3.311088 6.929962 1.086116 7.587908 5.725300 5.727951 3.527414 7.217798 2.307521 1.758863 1.753404 0.000000 C6H8ClN5O2S 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 0 241.6144999999999 AuxInfo=1/0/N:10;11;12;13;14;15;1;5;6;7;8;9;3;4;2;16;17;18;19;20;21;22;23/rA:23nCl0S0O0O0N0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9505,1.0888,.9258;-1.2868,.492,-.2345;1.7169,2.7307,-.9836;3.1165,1.9369,.4236;1.4206,-1.6087,-.4085;2.9977,-.5934,.922;-3.1566,-1.2531,.0042;1.6192,.6132,-.6157;2.1887,1.8108,-.3729;.3211,-1.5688,-1.3543;-.9757,-1.1216,-.7655;2.0469,-.48,-.0051;-2.0848,-1.8789,-.5557;3.4461,-1.8362,1.4918;-2.8675,-.0221,.2203;.19,-2.581,-1.7393;.6104,-.9413,-2.1948;1.449,-2.4061,.2034;-2.1638,-2.9273,-.8104;3.4397,.2822,1.1683;3.772,-2.5434,.7264;2.6818,-2.3125,2.1123;4.2967,-1.6299,2.1349; 0.7665888 0.2864352 0.2381450 -101.57331 -88.89980 -19.14547 -19.14218 -14.56900 -14.38122 -14.37764 -14.34424 -14.32956 -10.32742 -10.28995 -10.24944 -10.24752 -10.22463 -10.22073 -9.48840 -7.98630 -7.25316 -7.24314 -7.24261 -5.94912 -5.94530 -5.94215 -1.25568 -1.06843 -1.04958 -1.00482 -0.96017 -0.94773 -0.88387 -0.83744 -0.78523 -0.76297 -0.72346 -0.71441 -0.63368 -0.59934 -0.59081 -0.57582 -0.56396 -0.55756 -0.52960 -0.52385 -0.51209 -0.50152 -0.49683 -0.46711 -0.46438 -0.44668 -0.44409 -0.42765 -0.41735 -0.38128 -0.35806 -0.35313 -0.33532 -0.32114 -0.31540 -0.30469 -0.30020 -0.29595 -0.28235 -0.27725 -0.25585 -0.06906 -0.04647 -0.03027 -0.00564 0.00129 0.00257 0.00697 0.01275 0.01746 0.02185 0.02228 0.02985 0.03871 0.04840 0.05464 0.05845 0.06337 0.06518 0.07431 0.08129 0.08532 0.09131 0.09180 0.09727 0.10002 0.11132 0.11602 0.12216 0.12540 0.13013 0.13297 0.14108 0.14510 0.14580 0.15288 0.15551 0.15843 0.16460 0.16555 0.17249 0.17365 0.17981 0.18294 0.18694 0.19163 0.19648 0.20168 0.20659 0.21248 0.21375 0.22000 0.22618 0.22888 0.23554 0.23577 0.23982 0.24763 0.24912 0.25245 0.25974 0.26383 0.26750 0.27257 0.28570 0.28848 0.29361 0.30384 0.30563 0.31103 0.31658 0.32183 0.32522 0.33310 0.33789 0.34113 0.34990 0.35619 0.36104 0.37116 0.37593 0.39016 0.39982 0.40295 0.40609 0.41385 0.42087 0.42823 0.43203 0.46407 0.47039 0.47966 0.48487 0.49284 0.51184 0.52094 0.52917 0.53748 0.55675 0.55861 0.56703 0.56978 0.59607 0.60268 0.60865 0.61381 0.62725 0.63928 0.65362 0.65974 0.66500 0.66751 0.68808 0.69158 0.70130 0.70578 0.71223 0.73413 0.75617 0.76400 0.77420 0.78952 0.80914 0.81116 0.83043 0.84199 0.85111 0.85203 0.85800 0.86268 0.86981 0.87400 0.88369 0.90074 0.90900 0.92349 0.92763 0.93219 0.94961 0.95813 0.96467 0.96799 0.97327 0.98462 0.99630 1.01727 1.02219 1.05582 1.05692 1.06501 1.07622 1.08874 1.10003 1.11383 1.13705 1.16478 1.17694 1.18018 1.19859 1.20785 1.22684 1.23489 1.25017 1.26686 1.28075 1.30171 1.32061 1.35587 1.36432 1.37194 1.40079 1.41652 1.42847 1.44030 1.45085 1.46551 1.47835 1.51467 1.52010 1.55601 1.56141 1.59117 1.59539 1.61735 1.62817 1.64046 1.66803 1.68564 1.69457 1.70369 1.71578 1.72395 1.72984 1.74411 1.74720 1.78054 1.78805 1.80703 1.82668 1.85189 1.87040 1.88323 1.91385 1.92014 1.93326 1.95253 1.96459 1.97406 2.00875 2.02760 2.04286 2.08053 2.09622 2.11871 2.13813 2.15169 2.18110 2.19881 2.23162 2.24244 2.26085 2.26769 2.30499 2.32366 2.33641 2.36349 2.37569 2.38803 2.41802 2.44407 2.45177 2.46950 2.47423 2.48645 2.50626 2.51523 2.52784 2.57160 2.60089 2.62328 2.65376 2.67329 2.69823 2.71284 2.72243 2.73948 2.76450 2.77489 2.79577 2.80081 2.81666 2.82870 2.83043 2.84082 2.86892 2.89393 2.90356 2.91032 2.92023 2.94952 2.98831 3.01644 3.03552 3.04364 3.13132 3.14053 3.16428 3.17987 3.25144 3.26829 3.36423 3.38094 3.40092 3.43144 3.46482 3.53411 3.56543 3.61394 3.64394 3.67259 3.69926 3.71964 3.78116 3.80994 3.81258 3.83314 3.86626 3.90795 3.92060 3.95155 3.97796 4.12747 4.27201 4.40365 4.43908 4.53782 4.76013 4.84047 4.85463 4.95787 5.00637 5.05108 5.08423 5.15468 5.23413 5.26488 5.89597 6.27276 7.97602 9.78388 17.28444 17.48533 17.50523 23.66191 23.73094 23.84395 23.90017 23.90777 24.12764 25.81529 25.98668 26.55760 35.38589 35.50016 35.60700 35.66983 35.67200 49.90847 50.02203 189.13941 215.77592 1-A. 3.4414 -7.2934 1.4685 8.1972 -106.7093 -103.2737 -98.2401 -19.8369 8.0730 2.5653 -3.9682 -0.5327 4.5009 -19.8369 8.0730 2.5653 88.6678 -45.3822 6.5600 -9.8366 -18.3318 22.9446 15.9526 -4.2772 7.9521 -13.3428 -4014.2852 -1363.8679 -489.0116 -230.2415 79.6897 -101.2214 27.7479 9.6613 -3.3472 -927.1697 -696.6351 -304.4379 -23.8098 24.3165 -20.2641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.6144999999999 AuxInfo=1/0/N:10;11;12;13;14;15;1;5;6;7;8;9;3;4;2;16;17;18;19;20;21;22;23/rA:23nCl0S0O0O0N0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:3.7952,1.6719,-1.1511;1.0977,1.0355,.0506;-2.6988,2.4227,-.4674;-3.5079,.6542,-1.4283;-1.1255,-1.4212,1.1317;-2.6241,-1.6422,-.6261;3.311,-.1201,.7652;-1.9499,.4961,.2501;-2.7628,1.2116,-.5902;-.2242,-.6307,1.9803;1.0379,-.1935,1.2965;-1.9385,-.8401,.2024;2.2986,-.6659,1.5202;-2.6031,-3.0942,-.5879;2.8266,.7694,-.033;.0464,-1.2591,2.8315;-.7857,.2224,2.3572;-.8428,-2.3737,.9615;2.5441,-1.4259,2.2512;-3.2247,-1.1366,-1.2718;-2.8852,-3.473,.3996;-1.6207,-3.4965,-.8609;-3.3255,-3.4635,-1.3138; 0.000000 3.020870 0.000000 6.572917 4.075058 0.000000 7.378880 4.852219 2.169241 0.000000 6.244281 3.485165 4.450640 4.066549 0.000000 7.243290 4.634564 4.068683 2.588051 2.320469 0.000000 2.667982 2.597128 6.641061 7.204787 4.637814 6.283107 0.000000 6.029254 3.101372 2.188036 2.295507 2.265603 2.407183 5.321886 0.000000 6.598037 3.917291 1.218963 1.252335 3.546491 2.857422 6.364151 1.370722 0.000000 5.591325 2.871787 4.630133 4.904257 1.468703 3.684482 3.772909 2.690939 4.055351 0.000000 4.131967 1.751087 4.890721 5.367250 2.492855 4.382323 2.335533 3.239983 4.469843 1.500526 0.000000 6.404404 3.571956 3.416515 2.712021 1.364670 1.341566 5.328415 1.337090 2.348883 2.478569 3.236311 0.000000 3.852382 2.548858 6.201970 6.644666 3.527801 5.458192 1.375793 4.584014 5.796278 2.564668 1.364760 4.440654 0.000000 7.998147 5.581892 5.519019 3.946512 2.817705 1.452626 6.756665 3.744194 4.308759 4.280561 5.022090 2.479356 5.862313 0.000000 1.732851 1.751271 5.783798 6.487371 4.666249 5.989731 1.289634 4.792678 5.634505 3.914203 2.427810 5.035014 2.179755 6.687030 0.000000 6.205252 3.755502 5.654671 5.868552 2.070946 4.385569 4.027938 3.705385 5.069960 1.092151 2.115363 3.320795 2.672778 4.698906 4.477688 0.000000 5.949186 3.086772 4.059547 4.682621 2.078128 3.969446 4.408418 2.422850 3.684387 1.088610 2.150190 2.664784 3.316965 4.793377 4.365817 1.764178 0.000000 6.507010 4.027166 5.337831 4.688509 1.008073 2.495694 4.729850 3.157172 4.353047 2.111543 2.898704 2.031944 3.618981 2.453236 4.932829 2.351572 2.948067 0.000000 4.768404 3.604670 7.049229 7.381921 3.836538 5.919088 2.121669 5.281575 6.572219 2.893007 2.167736 4.963303 1.082757 6.110425 3.180747 2.569618 3.716928 3.746043 0.000000 7.561776 5.014927 3.686739 1.819737 3.203883 1.016560 6.920846 2.570405 2.488375 4.453629 5.065089 1.978786 6.206711 2.164790 6.464144 5.249058 4.578816 3.491670 6.765697 0.000000 8.573330 6.025915 5.962040 4.556588 2.800486 2.114738 7.054674 4.080564 4.789617 4.202146 5.191337 2.804913 6.000576 1.094645 7.128079 4.405666 4.679374 2.386527 6.090673 2.892726 0.000000 7.491835 5.362751 6.029423 4.594715 2.919388 2.121382 6.193998 4.157345 4.852224 4.270263 4.757295 2.878895 5.389075 1.096151 6.217807 4.628074 4.988361 2.277500 5.596250 2.882849 1.785633 0.000000 8.780851 6.455036 5.979704 4.123326 3.871957 2.069359 7.716489 4.474014 4.764174 5.337955 6.045311 3.332448 6.891181 1.088685 7.576699 5.780389 5.789066 3.539572 7.163351 2.329522 1.769079 1.764275 0.000000 C6H8ClN5O2S 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 0 241.6144999999999 AuxInfo=1/0/N:10;11;12;13;14;15;1;5;6;7;8;9;3;4;2;16;17;18;19;20;21;22;23/rA:23nCl0S0O0O0N0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0474,1.1181,.9542;-1.332,.5558,-.2441;2.0182,2.7574,-.9755;3.2839,1.8376,.5271;1.3832,-1.618,-.4645;2.9655,-.6941,.9594;-3.2169,-1.2181,-.0309;1.742,.6112,-.6511;2.3873,1.7813,-.3454;.277,-1.5093,-1.4245;-1.0228,-1.0696,-.8174;2.0659,-.5227,-.021;-2.1347,-1.8347,-.6151;3.3052,-1.9697,1.5657;-2.9347,.0167,.2116;.1343,-2.5001,-1.8612;.5911,-.834,-2.2185;1.3546,-2.4186,.1473;-2.2151,-2.8785,-.8915;3.449,.162,1.2174;3.6291,-2.6968,.8142;2.467,-2.3886,2.1345;4.1281,-1.8075,2.2598; 0.7484317 0.2720184 0.2292860 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= 403 403 403 403 403 MxSgAt= 23 MxSgA2= 23. 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= 394 RedAO= T EigKep= 6.14D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 403 402 402 403 403 MxSgAt= 23 MxSgA2= 23. 1 1.35394545e+00 -2.86944981e+00 5.77746401e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 16 8 8 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.009248340 0.008438267 -0.010045601 -0.011282228 0.009030685 -0.006972940 0.002505967 0.031927404 0.001925244 -0.018971018 -0.011947509 -0.020065309 0.000027747 -0.007358301 0.003516178 -0.003827525 -0.000187620 -0.005707154 0.012042684 -0.004682416 0.002487423 0.008392987 0.000769648 0.010894128 0.004646846 -0.006315352 0.005541460 0.003960682 0.002173255 0.008327821 -0.003513812 -0.002935405 0.004737869 -0.000986107 -0.003431826 0.000148900 -0.000004223 -0.007529809 0.007622795 -0.001287732 -0.007800773 -0.000954638 0.000514919 0.001565688 -0.000999969 0.000568158 -0.001027409 0.000756032 -0.000910403 0.000808073 -0.000517276 0.000009902 -0.001985480 -0.000434393 -0.000015983 -0.000703868 0.000722012 -0.001582451 0.002011858 -0.001581402 -0.000257020 0.000047255 0.002248446 0.002215244 -0.000297326 -0.000263863 -0.001494973 -0.000569037 -0.001385763 0.031927404 0.006997909 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1516.18700585452 -1516.18700795176 -0.000002097235 -1516.18700794408 0.000000007674 -1516.18700797836 -0.000000034276 -1516.18700798622 -0.000000007856 -1516.18700798713 -0.000000000917 -1516.18700798714 -0.000000000002 -1516.18700798715 -0.000000000012 -1516.18700798713 0.000000000015 -1516.18700799 9 1.512119198494e+03 -6.030493216032e+03 1.775447429753e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887094574 LenY= 1886926852 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) PT24548S 2023-05-14T13:52:34.000 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 Cl S O O N N N N N C C C C C C H H H H H H H H 0.523612 0.039810 -0.000332 -0.075012 -0.143128 -0.395404 0.020199 0.110466 -0.471204 -0.771370 0.687553 0.113245 -0.361344 -0.278319 -0.571017 0.170529 0.205320 0.241931 0.124251 0.327220 0.171282 0.161092 0.170619 -0.00000 -101.57707 -88.90568 -19.14796 -19.14593 -14.56805 -14.38329 -14.37828 -14.34897 -14.33697 -10.33078 -10.29923 -10.25380 -10.24964 -10.23254 -10.22746 -9.49137 -7.99118 -7.25632 -7.24611 -7.24560 -5.95412 -5.95041 -5.94694 -1.23691 -1.05662 -1.04025 -1.00060 -0.95445 -0.93883 -0.87993 -0.83571 -0.78222 -0.76188 -0.72374 -0.71050 -0.63153 -0.60000 -0.58715 -0.57509 -0.56041 -0.54670 -0.52643 -0.52197 -0.50950 -0.49955 -0.49396 -0.46761 -0.46473 -0.44496 -0.44422 -0.43081 -0.41599 -0.38300 -0.35803 -0.35275 -0.33765 -0.31947 -0.31366 -0.30613 -0.30368 -0.29682 -0.28198 -0.27945 -0.26026 -0.07510 -0.05322 -0.03064 -0.01113 -0.00530 -0.00028 0.00409 0.00862 0.01353 0.01899 0.02087 0.02695 0.03591 0.04687 0.05231 0.05473 0.06304 0.06368 0.07090 0.07888 0.08336 0.08801 0.09068 0.09515 0.09874 0.10787 0.11361 0.11973 0.12277 0.12577 0.12858 0.13876 0.13992 0.14332 0.14967 0.15030 0.15626 0.16294 0.16386 0.16798 0.17130 0.17419 0.18028 0.18403 0.18756 0.18934 0.19793 0.20265 0.20975 0.21066 0.21765 0.22399 0.22496 0.23224 0.23450 0.24033 0.24188 0.24782 0.24995 0.25776 0.26456 0.26558 0.26927 0.28133 0.28511 0.29081 0.29744 0.30310 0.30654 0.30862 0.31808 0.32007 0.32805 0.33137 0.33230 0.34335 0.35001 0.35339 0.36688 0.36889 0.38216 0.39066 0.39589 0.39934 0.40942 0.41483 0.42254 0.43290 0.46086 0.46917 0.47580 0.48158 0.48631 0.50538 0.51027 0.52165 0.53027 0.54912 0.55031 0.56248 0.56352 0.59738 0.59879 0.60645 0.60985 0.62287 0.63506 0.64604 0.65413 0.66050 0.66295 0.68619 0.69083 0.69798 0.70135 0.70575 0.72742 0.75482 0.76045 0.77008 0.78936 0.80409 0.81098 0.82842 0.83982 0.84990 0.85132 0.85224 0.86320 0.86661 0.87401 0.88033 0.89881 0.90578 0.91992 0.92654 0.93173 0.94352 0.94829 0.95694 0.96100 0.96745 0.97862 0.99485 1.01083 1.01688 1.04843 1.05161 1.06115 1.07201 1.08782 1.09411 1.10321 1.13332 1.15866 1.17139 1.17897 1.19468 1.20355 1.21732 1.22699 1.24144 1.26599 1.26970 1.29633 1.31880 1.34411 1.35700 1.36118 1.39565 1.41045 1.42256 1.43620 1.44460 1.46317 1.46703 1.50924 1.51550 1.55107 1.55740 1.58408 1.58723 1.60906 1.61663 1.62832 1.66131 1.67559 1.68883 1.69801 1.70574 1.71710 1.72281 1.73512 1.74085 1.77591 1.77674 1.79417 1.81248 1.83524 1.85830 1.86830 1.89545 1.90943 1.91535 1.93923 1.95466 1.96477 1.99786 2.02044 2.03488 2.06634 2.08576 2.10166 2.11975 2.14324 2.17625 2.18568 2.22303 2.23333 2.25271 2.25695 2.29511 2.30619 2.32518 2.34890 2.36745 2.37356 2.40969 2.43128 2.43869 2.45365 2.46200 2.47639 2.49814 2.50369 2.51604 2.56641 2.58879 2.61007 2.64345 2.65763 2.68036 2.70121 2.70494 2.72749 2.74527 2.75700 2.78220 2.80158 2.80528 2.82043 2.82617 2.83273 2.85625 2.87228 2.88921 2.89693 2.90495 2.93495 2.97545 2.99385 3.00916 3.04059 3.11259 3.11759 3.13933 3.15565 3.22149 3.24437 3.32113 3.34144 3.36041 3.40840 3.44426 3.50604 3.53367 3.58469 3.61439 3.65079 3.67977 3.71007 3.76000 3.77990 3.79686 3.81062 3.84418 3.90238 3.91097 3.94607 3.96033 4.09440 4.25168 4.38637 4.41274 4.51002 4.73449 4.80725 4.82985 4.93161 4.99828 5.04206 5.06711 5.13136 5.19322 5.23849 5.84600 6.23150 7.94409 9.76849 17.27801 17.46411 17.48851 23.64170 23.70513 23.81226 23.88010 23.88759 24.09747 25.80817 25.96182 26.52616 35.33948 35.48070 35.58108 35.64225 35.64866 49.89486 49.99305 189.10496 215.75919 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 Cl S O O N N N N N C C C C C C H H H H H H H H 0.540914 0.062613 -0.000940 -0.076376 -0.125053 -0.389506 0.031346 0.103937 -0.461016 -0.824069 0.714607 0.070403 -0.364436 -0.276669 -0.593049 0.174065 0.210878 0.237628 0.129117 0.329463 0.171621 0.162559 0.171964 -0.00000 1.01327221e+00 -2.96133952e+00 5.57284974e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5755 -7.5270 1.4165 8.0805 -109.9545 -102.8273 -98.2719 -20.8380 8.1902 2.2299 -6.2699 0.8572 5.4127 -20.8380 8.1902 2.2299 77.1059 -46.0228 7.9933 -12.5530 -24.0351 23.2382 15.4611 -6.4850 8.5514 -14.6746 -4246.0612 -1368.0255 -522.7503 -248.3100 66.3261 -106.1794 27.3422 13.4138 -3.8697 -965.6232 -732.5683 -309.9248 -26.5680 29.0348 -25.0629 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1516.187008 5.377E-9 2.329E-5 -12.1845462,7.6997401,4.4848061,13.3777643,-2.4012393,0.590493 C01 [X(C6H8Cl1N5O2S1)] -0.2988455 -3.0538376 0.8316165 0.000004886 0.000015194 -0.000017316 -0.000013090 0.000017478 -0.000016700 -0.000000768 -0.000042871 -0.000002098 0.000018884 0.000001316 0.000026547 -0.000008536 -0.000015379 0.000004519 0.000042206 0.000042474 -0.000018259 0.000005726 0.000050709 -0.000049950 0.000010342 0.000031190 0.000019788 -0.000033685 0.000053954 -0.000039227 0.000016908 0.000025605 0.000012250 0.000009540 -0.000018805 -0.000004986 -0.000021899 -0.000065249 -0.000016472 -0.000041106 -0.000017499 0.000039127 -0.000010995 -0.000030846 0.000015552 0.000029506 -0.000048121 0.000044078 -0.000002299 -0.000004122 0.000000605 0.000003104 -0.000001369 0.000001106 0.000002112 -0.000001777 0.000001686 0.000002968 -0.000002018 -0.000002853 -0.000011603 0.000004800 0.000003034 -0.000000671 0.000001732 0.000000510 -0.000002037 0.000004862 -0.000000485 0.000000506 -0.000001258 -0.000000455 241.6144999999999 AuxInfo=1/0/N:10;11;12;13;14;15;1;5;6;7;8;9;3;4;2;16;17;18;19;20;21;22;23/rA:23nCl0S0O0O0N0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:3.7952,1.6719,-1.1511;1.0977,1.0355,.0506;-2.6988,2.4227,-.4674;-3.5079,.6542,-1.4283;-1.1255,-1.4212,1.1317;-2.6241,-1.6422,-.6261;3.311,-.1201,.7652;-1.9499,.4961,.2501;-2.7628,1.2116,-.5902;-.2242,-.6307,1.9803;1.0379,-.1935,1.2965;-1.9385,-.8401,.2024;2.2986,-.6659,1.5202;-2.6031,-3.0942,-.5879;2.8266,.7694,-.033;.0464,-1.2591,2.8315;-.7857,.2224,2.3572;-.8428,-2.3737,.9615;2.5441,-1.4259,2.2512;-3.2247,-1.1366,-1.2718;-2.8852,-3.473,.3996;-1.6207,-3.4965,-.8609;-3.3255,-3.4635,-1.3138; Gaussian 16 GINC-BELVIS19 VALENTIN Optimization Clothianidin/ CONF3 gas EM64L-G16RevC.01 63 C1[X(C6H8ClN5O2S)] 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 0 241.6144999999999 AuxInfo=1/0/N:10;11;12;13;14;15;1;5;6;7;8;9;3;4;2;16;17;18;19;20;21;22;23/rA:23nCl0S0O0O0N0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:3.7952,1.6719,-1.1511;1.0977,1.0355,.0506;-2.6988,2.4227,-.4674;-3.5079,.6542,-1.4283;-1.1255,-1.4212,1.1317;-2.6241,-1.6422,-.6261;3.311,-.1201,.7652;-1.9499,.4961,.2501;-2.7628,1.2116,-.5902;-.2242,-.6307,1.9803;1.0379,-.1935,1.2965;-1.9385,-.8401,.2024;2.2986,-.6659,1.5202;-2.6031,-3.0942,-.5879;2.8266,.7694,-.033;.0464,-1.2591,2.8315;-.7857,.2224,2.3572;-.8428,-2.3737,.9615;2.5441,-1.4259,2.2512;-3.2247,-1.1366,-1.2718;-2.8852,-3.473,.3996;-1.6207,-3.4965,-.8609;-3.3255,-3.4635,-1.3138; Optimization Clothianidin/ CONF3 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 35 32 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G4/Clothianidin/gaussian/gas/CONF3/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 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 10 10 10 11 13 14 14 14 15 11 15 9 9 10 12 18 12 14 20 13 15 9 12 11 16 17 13 19 21 22 23 1.7329 1.7511 1.7513 1.219 1.2523 1.4687 1.3647 1.0081 1.3416 1.4526 1.0166 1.3758 1.2896 1.3707 1.3371 1.5005 1.0922 1.0886 1.3648 1.0828 1.0946 1.0962 1.0887 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 10 10 12 12 12 14 13 9 3 3 4 5 5 5 11 11 16 2 2 10 5 5 6 7 7 11 6 6 6 21 21 22 1 1 2 2 5 5 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 12 18 18 14 20 20 15 12 4 8 8 11 16 17 16 17 17 10 13 13 6 8 8 11 19 19 21 22 23 22 23 23 2 7 7 87.7668 121.9944 115.7258 117.0272 125.0308 113.3807 121.4926 109.6859 120.3215 122.7442 115.1984 122.0553 114.1838 107.0184 107.78 108.323 111.2987 107.9914 123.8773 109.1485 126.9739 118.061 113.974 127.9631 116.9056 118.8225 124.2695 111.4649 111.9151 108.181 109.1869 108.2436 107.7061 120.2318 123.2747 116.4928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 11 11 8 12 12 12 18 18 18 10 10 18 18 14 14 20 20 12 12 12 20 20 20 15 15 13 13 12 12 9 9 5 5 16 16 17 17 2 2 10 10 2 2 2 2 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 15 15 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 15 15 9 9 12 12 11 11 11 11 11 11 13 13 13 13 10 13 1 7 3 11 16 17 11 16 17 6 8 6 8 5 8 5 8 21 22 23 21 22 23 11 19 1 2 3 4 5 6 2 13 2 13 2 13 7 19 7 19 -179.6423 0.162 179.5828 -0.125 179.4535 -78.7937 161.3481 45.4115 74.8127 -45.0454 -160.9821 173.0624 -7.3903 19.7786 -160.6742 2.0048 -177.4705 178.4738 -1.0015 55.7832 -66.8213 174.6778 -120.4155 116.98 -1.5208 0.0935 -179.37 -179.6521 0.0458 -179.9871 -0.4951 -177.4011 2.0921 71.4689 -108.2997 -169.4078 10.8236 -50.8314 129.4 -0.1835 179.2477 179.6131 -0.9557 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00122 0.00250 0.00365 0.00423 0.00461 0.00750 0.01139 0.01407 0.01540 0.02334 0.03883 0.04260 0.04282 0.04979 0.05377 0.05596 0.06148 0.06228 0.06268 0.07724 0.09068 0.11373 0.11533 0.11923 0.12893 0.14049 0.14599 0.16819 0.17094 0.17491 0.17738 0.19916 0.20127 0.20694 0.21254 0.21696 0.24244 0.26556 0.26961 0.28132 0.28356 0.29841 0.31167 0.32314 0.32837 0.33474 0.34574 0.34714 0.36039 0.36979 0.37323 0.38060 0.42661 0.43890 0.44180 0.47026 0.47598 0.51407 0.54696 0.57021 0.60061 0.74495 1.20537 Angle between quadratic step and forces= 78.81 degrees. 1 2 3 0.00088497 0.00000115 0.00000000 0.00000086 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.27461 3.30907 3.30942 2.30351 2.36657 2.77545 2.57885 1.90498 2.53519 2.74507 1.92102 2.59987 2.43705 2.59029 2.52673 2.83558 2.06387 2.05718 2.57902 2.04611 2.06858 2.07142 2.05732 1.53182 2.12920 2.01980 2.04251 2.18220 1.97887 2.12045 1.91438 2.10001 2.14229 2.01059 2.13027 1.99288 1.86782 1.88112 1.89059 1.94253 1.88481 2.16207 1.90500 2.21611 2.06055 1.98922 2.23338 2.04039 2.07384 2.16891 1.94543 1.95329 1.88811 1.90567 1.88921 1.87983 2.09844 2.15155 2.03318 -3.13535 0.00283 3.13431 -0.00218 3.13205 -1.37521 2.81606 0.79258 1.30573 -0.78619 -2.80967 3.02051 -0.12898 0.34520 -2.80429 0.03499 -3.09744 3.11495 -0.01748 0.97360 -1.16625 3.04870 -2.10165 2.04169 -0.02654 0.00163 -3.13060 -3.13552 0.00080 -3.14137 -0.00864 -3.09623 0.03651 1.24737 -1.89019 -2.95672 0.18891 -0.88718 2.25846 -0.00320 3.12846 3.13484 -0.01668 0.00002 0.00002 0.00001 -0.00004 -0.00003 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00004 -0.00004 0.00002 0.00005 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 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 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00010 0.00009 -0.00008 -0.00006 0.00011 0.00005 0.00002 -0.00005 0.00012 0.00002 0.00015 -0.00012 0.00015 0.00011 -0.00001 0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00004 -0.00000 -0.00005 -0.00007 -0.00011 -0.00008 -0.00010 -0.00006 -0.00009 0.00001 -0.00006 0.00005 -0.00002 -0.00003 0.00003 -0.00007 0.00001 0.00002 0.00000 0.00000 0.00001 0.00004 -0.00005 0.00004 -0.00002 -0.00002 -0.00005 -0.00004 0.00008 0.00005 -0.00013 -0.00001 0.00003 0.00013 -0.00007 -0.00013 0.00008 0.00005 -0.00032 0.00004 -0.00004 -0.00003 0.00030 0.00024 0.00024 0.00027 -0.00041 -0.00041 -0.00038 -0.00073 -0.00033 -0.00006 0.00034 0.00240 0.00193 -0.00210 -0.00256 -0.00116 -0.00114 -0.00097 0.00368 0.00370 0.00387 0.00003 -0.00005 0.00002 0.00001 0.00127 0.00155 0.00073 0.00118 -0.00012 -0.00055 -0.00018 -0.00061 -0.00016 -0.00059 -0.00005 0.00003 0.00033 0.00041 0.00012 0.00010 0.00009 -0.00008 -0.00006 0.00011 0.00005 0.00002 -0.00005 0.00012 0.00002 0.00015 -0.00012 0.00015 0.00011 -0.00001 0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00004 -0.00000 -0.00005 -0.00007 -0.00011 -0.00008 -0.00010 -0.00006 -0.00009 0.00001 -0.00006 0.00005 -0.00002 -0.00003 0.00003 -0.00007 0.00001 0.00002 0.00000 0.00000 0.00001 0.00004 -0.00005 0.00004 -0.00002 -0.00002 -0.00005 -0.00004 0.00008 0.00005 -0.00013 -0.00001 0.00003 0.00013 -0.00007 -0.00013 0.00008 0.00005 -0.00032 0.00004 -0.00004 -0.00003 0.00030 0.00024 0.00024 0.00027 -0.00041 -0.00041 -0.00038 -0.00073 -0.00033 -0.00006 0.00034 0.00240 0.00193 -0.00210 -0.00256 -0.00116 -0.00114 -0.00097 0.00368 0.00370 0.00387 0.00003 -0.00005 0.00002 0.00001 0.00127 0.00155 0.00073 0.00118 -0.00012 -0.00055 -0.00018 -0.00061 -0.00016 -0.00059 -0.00005 0.00003 0.00033 0.00041 3.27473 3.30917 3.30951 2.30342 2.36651 2.77555 2.57890 1.90500 2.53514 2.74519 1.92104 2.60002 2.43693 2.59043 2.52684 2.83557 2.06387 2.05716 2.57898 2.04611 2.06858 2.07139 2.05732 1.53177 2.12914 2.01968 2.04243 2.18210 1.97880 2.12036 1.91439 2.09994 2.14234 2.01057 2.13023 1.99291 1.86775 1.88112 1.89062 1.94253 1.88481 2.16208 1.90504 2.21607 2.06060 1.98920 2.23336 2.04034 2.07381 2.16900 1.94548 1.95315 1.88811 1.90570 1.88934 1.87976 2.09832 2.15163 2.03323 -3.13567 0.00287 3.13427 -0.00221 3.13236 -1.37497 2.81630 0.79285 1.30532 -0.78660 -2.81005 3.01978 -0.12931 0.34514 -2.80396 0.03739 -3.09551 3.11286 -0.02004 0.97244 -1.16739 3.04773 -2.09797 2.04539 -0.02268 0.00166 -3.13065 -3.13550 0.00081 -3.14010 -0.00709 -3.09551 0.03769 1.24724 -1.89074 -2.95691 0.18830 -0.88734 2.25787 -0.00325 3.12850 3.13517 -0.01627 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000012 0.003263 0.000885 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.021458e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 409 A 394 A 394 635 409 64 64 1226.7608858376 23 23 23 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 -0.0213060399 0.000000 3.020870 0.000000 6.572917 4.075058 0.000000 7.378880 4.852219 2.169241 0.000000 6.244281 3.485165 4.450640 4.066549 0.000000 7.243290 4.634564 4.068683 2.588051 2.320469 0.000000 2.667982 2.597128 6.641061 7.204787 4.637814 6.283107 0.000000 6.029254 3.101372 2.188036 2.295507 2.265603 2.407183 5.321886 0.000000 6.598037 3.917291 1.218963 1.252335 3.546491 2.857422 6.364151 1.370722 0.000000 5.591325 2.871787 4.630133 4.904257 1.468703 3.684482 3.772909 2.690939 4.055351 0.000000 4.131967 1.751087 4.890721 5.367250 2.492855 4.382323 2.335533 3.239983 4.469843 1.500526 0.000000 6.404404 3.571956 3.416515 2.712021 1.364670 1.341566 5.328415 1.337090 2.348883 2.478569 3.236311 0.000000 3.852382 2.548858 6.201970 6.644666 3.527801 5.458192 1.375793 4.584014 5.796278 2.564668 1.364760 4.440654 0.000000 7.998147 5.581892 5.519019 3.946512 2.817705 1.452626 6.756665 3.744194 4.308759 4.280561 5.022090 2.479356 5.862313 0.000000 1.732851 1.751271 5.783798 6.487371 4.666249 5.989731 1.289634 4.792678 5.634505 3.914203 2.427810 5.035014 2.179755 6.687030 0.000000 6.205252 3.755502 5.654671 5.868552 2.070946 4.385569 4.027938 3.705385 5.069960 1.092151 2.115363 3.320795 2.672778 4.698906 4.477688 0.000000 5.949186 3.086772 4.059547 4.682621 2.078128 3.969446 4.408418 2.422850 3.684387 1.088610 2.150190 2.664784 3.316965 4.793377 4.365817 1.764178 0.000000 6.507010 4.027166 5.337831 4.688509 1.008073 2.495694 4.729850 3.157172 4.353047 2.111543 2.898704 2.031944 3.618981 2.453236 4.932829 2.351572 2.948067 0.000000 4.768404 3.604670 7.049229 7.381921 3.836538 5.919088 2.121669 5.281575 6.572219 2.893007 2.167736 4.963303 1.082757 6.110425 3.180747 2.569618 3.716928 3.746043 0.000000 7.561776 5.014927 3.686739 1.819737 3.203883 1.016560 6.920846 2.570405 2.488375 4.453629 5.065089 1.978786 6.206711 2.164790 6.464144 5.249058 4.578816 3.491670 6.765697 0.000000 8.573330 6.025915 5.962040 4.556588 2.800486 2.114738 7.054674 4.080564 4.789617 4.202146 5.191337 2.804913 6.000576 1.094645 7.128079 4.405666 4.679374 2.386527 6.090673 2.892726 0.000000 7.491835 5.362751 6.029423 4.594715 2.919388 2.121382 6.193998 4.157345 4.852224 4.270263 4.757295 2.878895 5.389075 1.096151 6.217807 4.628074 4.988361 2.277500 5.596250 2.882849 1.785633 0.000000 8.780851 6.455036 5.979704 4.123326 3.871957 2.069359 7.716489 4.474014 4.764174 5.337955 6.045311 3.332448 6.891181 1.088685 7.576699 5.780389 5.789066 3.539572 7.163351 2.329522 1.769079 1.764275 0.000000 C6H8ClN5O2S 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 0 241.6144999999999 AuxInfo=1/0/N:10;11;12;13;14;15;1;5;6;7;8;9;3;4;2;16;17;18;19;20;21;22;23/rA:23nCl0S0O0O0N0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0474,1.1181,.9542;-1.332,.5558,-.2441;2.0182,2.7574,-.9755;3.2839,1.8376,.5271;1.3832,-1.618,-.4645;2.9655,-.6941,.9594;-3.2169,-1.2181,-.0309;1.742,.6112,-.6511;2.3873,1.7813,-.3454;.277,-1.5093,-1.4245;-1.0228,-1.0696,-.8174;2.0659,-.5227,-.021;-2.1347,-1.8347,-.6151;3.3052,-1.9697,1.5657;-2.9347,.0167,.2116;.1343,-2.5001,-1.8612;.5911,-.834,-2.2185;1.3546,-2.4186,.1473;-2.2151,-2.8785,-.8915;3.449,.162,1.2174;3.6291,-2.6968,.8142;2.467,-2.3886,2.1345;4.1281,-1.8075,2.2598; 0.7484317 0.2720184 0.2292860 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= 394 RedAO= T EigKep= 6.14D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 403 403 403 403 403 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1516.18700798718 -1516.18700799 1 1.512119197179e+03 -6.030493210696e+03 1.775447425732e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887094574 LenY= 1886926852 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7114 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1887436800 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= 69 IRICut= 172 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= 69 NMatS0= 69 NMatT0= 0 NMatD0= 69 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.06% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.93D-14 1.39D-09 XBig12= 2.04D+02 7.59D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.93D-14 1.39D-09 XBig12= 7.01D+01 1.72D+00. 69 vectors produced by pass 2 Test12= 2.93D-14 1.39D-09 XBig12= 1.16D+00 1.15D-01. 69 vectors produced by pass 3 Test12= 2.93D-14 1.39D-09 XBig12= 1.10D-02 1.37D-02. 69 vectors produced by pass 4 Test12= 2.93D-14 1.39D-09 XBig12= 3.81D-05 6.87D-04. 66 vectors produced by pass 5 Test12= 2.93D-14 1.39D-09 XBig12= 6.77D-08 2.08D-05. 36 vectors produced by pass 6 Test12= 2.93D-14 1.39D-09 XBig12= 9.87D-11 1.09D-06. 3 vectors produced by pass 7 Test12= 2.93D-14 1.39D-09 XBig12= 1.39D-13 5.52D-08. 1 vectors produced by pass 8 Test12= 2.93D-14 1.39D-09 XBig12= 1.87D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 451 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.811 -2.412 168.208 1.645 1.127 114.134 247.754 2.634 281.875 4.157 -0.259 186.993 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17178.400S 2023-05-14T14:28:58.000 -101.57707 -88.90568 -19.14796 -19.14593 -14.56805 -14.38329 -14.37828 -14.34897 -14.33697 -10.33078 -10.29923 -10.25380 -10.24964 -10.23254 -10.22746 -9.49137 -7.99118 -7.25632 -7.24611 -7.24560 -5.95412 -5.95041 -5.94694 -1.23691 -1.05662 -1.04025 -1.00060 -0.95445 -0.93883 -0.87993 -0.83571 -0.78222 -0.76188 -0.72374 -0.71050 -0.63153 -0.60000 -0.58715 -0.57509 -0.56041 -0.54670 -0.52643 -0.52197 -0.50950 -0.49955 -0.49396 -0.46761 -0.46473 -0.44496 -0.44422 -0.43081 -0.41599 -0.38300 -0.35803 -0.35275 -0.33765 -0.31947 -0.31366 -0.30613 -0.30368 -0.29682 -0.28198 -0.27945 -0.26026 -0.07510 -0.05322 -0.03064 -0.01113 -0.00530 -0.00028 0.00409 0.00862 0.01353 0.01899 0.02087 0.02695 0.03591 0.04687 0.05231 0.05473 0.06304 0.06368 0.07090 0.07888 0.08336 0.08801 0.09068 0.09515 0.09874 0.10787 0.11361 0.11973 0.12277 0.12577 0.12858 0.13876 0.13992 0.14332 0.14967 0.15030 0.15626 0.16294 0.16386 0.16798 0.17130 0.17419 0.18028 0.18403 0.18756 0.18934 0.19793 0.20265 0.20975 0.21066 0.21765 0.22399 0.22496 0.23224 0.23450 0.24033 0.24188 0.24782 0.24995 0.25776 0.26456 0.26558 0.26927 0.28133 0.28511 0.29081 0.29744 0.30310 0.30654 0.30862 0.31808 0.32007 0.32805 0.33137 0.33230 0.34335 0.35001 0.35339 0.36688 0.36889 0.38216 0.39066 0.39589 0.39934 0.40942 0.41483 0.42254 0.43290 0.46086 0.46917 0.47580 0.48158 0.48631 0.50538 0.51027 0.52165 0.53027 0.54912 0.55031 0.56248 0.56352 0.59738 0.59879 0.60645 0.60985 0.62287 0.63506 0.64604 0.65413 0.66050 0.66295 0.68619 0.69083 0.69798 0.70135 0.70575 0.72742 0.75482 0.76045 0.77008 0.78936 0.80409 0.81098 0.82842 0.83981 0.84990 0.85132 0.85224 0.86320 0.86661 0.87401 0.88033 0.89881 0.90578 0.91992 0.92654 0.93173 0.94352 0.94829 0.95694 0.96100 0.96745 0.97862 0.99485 1.01083 1.01688 1.04843 1.05161 1.06115 1.07201 1.08782 1.09411 1.10321 1.13332 1.15866 1.17139 1.17897 1.19468 1.20355 1.21732 1.22699 1.24144 1.26599 1.26970 1.29633 1.31880 1.34411 1.35700 1.36118 1.39565 1.41045 1.42256 1.43620 1.44460 1.46317 1.46703 1.50924 1.51550 1.55107 1.55740 1.58408 1.58723 1.60906 1.61663 1.62832 1.66131 1.67559 1.68883 1.69801 1.70574 1.71710 1.72281 1.73512 1.74085 1.77591 1.77674 1.79417 1.81248 1.83524 1.85830 1.86830 1.89545 1.90943 1.91535 1.93923 1.95466 1.96477 1.99786 2.02044 2.03488 2.06634 2.08576 2.10166 2.11975 2.14324 2.17625 2.18568 2.22303 2.23333 2.25271 2.25695 2.29511 2.30619 2.32518 2.34890 2.36745 2.37356 2.40969 2.43128 2.43869 2.45365 2.46200 2.47639 2.49814 2.50369 2.51604 2.56641 2.58879 2.61007 2.64345 2.65763 2.68036 2.70121 2.70494 2.72749 2.74527 2.75700 2.78220 2.80158 2.80528 2.82043 2.82617 2.83273 2.85625 2.87228 2.88921 2.89693 2.90495 2.93495 2.97545 2.99385 3.00916 3.04059 3.11259 3.11759 3.13933 3.15565 3.22149 3.24437 3.32113 3.34144 3.36041 3.40840 3.44426 3.50604 3.53367 3.58469 3.61439 3.65079 3.67977 3.71007 3.76000 3.77990 3.79686 3.81062 3.84418 3.90238 3.91097 3.94607 3.96033 4.09440 4.25168 4.38637 4.41274 4.51002 4.73449 4.80725 4.82985 4.93161 4.99828 5.04206 5.06711 5.13136 5.19322 5.23849 5.84600 6.23150 7.94409 9.76849 17.27801 17.46411 17.48851 23.64170 23.70513 23.81226 23.88010 23.88759 24.09747 25.80817 25.96182 26.52616 35.33948 35.48070 35.58108 35.64225 35.64866 49.89486 49.99305 189.10496 215.75919 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 Cl S O O N N N N N C C C C C C H H H H H H H H 0.540914 0.062613 -0.000940 -0.076376 -0.125053 -0.389506 0.031347 0.103937 -0.461016 -0.824069 0.714606 0.070403 -0.364435 -0.276669 -0.593050 0.174065 0.210878 0.237628 0.129117 0.329463 0.171621 0.162559 0.171964 -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 Cl S O O N N N N N C C C C C C 0.540914 0.062613 -0.000940 -0.076376 0.112575 -0.060042 0.031347 0.103937 -0.461016 -0.439126 0.714606 0.070403 -0.235318 0.229475 -0.593050 -0.00000 1.01326929e+00 -2.96134155e+00 5.57286485e-01 1.76810791e+02 -2.41157205e+00 1.68207956e+02 1.64539039e+00 1.12670691e+00 1.14134166e+02 -3.9636 -2.7684 0.0016 0.0017 0.0021 1.7748 29.5552 34.6434 42.0214 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5532 34.6420 42.0212 47.3296 96.4577 128.8784 142.2340 174.1090 200.7910 223.1659 250.5349 254.3548 311.8066 363.4398 392.5964 415.4329 447.9434 467.4806 531.9005 572.0836 606.1604 643.9321 658.8556 671.4366 692.8231 727.9912 748.7019 782.9472 789.8020 872.0632 875.3296 954.4229 1035.2973 1052.3657 1064.1356 1145.4318 1161.1527 1176.9180 1191.6511 1194.4261 1257.2413 1268.5775 1332.8335 1374.1450 1387.3620 1418.3920 1466.3496 1470.2068 1481.0940 1496.8174 1520.2638 1525.1281 1568.3758 1607.0875 1647.9126 3005.4445 3059.2094 3068.3680 3128.4146 3134.3049 3194.9273 3479.7593 3631.0637 6.6182 8.9910 10.2448 9.6290 6.9199 3.9513 11.3863 1.4931 3.1794 3.5962 5.0490 5.6194 8.9518 3.1965 6.7236 1.5979 5.2025 4.9031 4.2789 3.6604 5.6842 7.5564 1.2877 4.3690 3.7024 9.5048 7.3998 13.5482 9.9702 1.4506 4.6715 2.6049 9.8309 2.5993 4.2417 1.2820 3.1725 4.1268 2.1294 2.2719 6.6030 1.5460 1.5586 1.4962 2.1265 1.6213 8.7268 1.1168 1.1867 1.0416 1.2694 2.5300 5.9768 3.6782 2.9355 1.0407 1.1023 1.0651 1.1003 1.0975 1.0937 1.0788 1.0767 0.0034 0.0064 0.0107 0.0127 0.0379 0.0387 0.1357 0.0267 0.0755 0.1055 0.1867 0.2142 0.5128 0.2488 0.6106 0.1625 0.6150 0.6313 0.7132 0.7058 1.2305 1.8461 0.3293 1.1605 1.0471 2.9679 2.4439 4.8932 3.6643 0.6500 2.1089 1.3981 6.2083 1.6960 2.8300 0.9910 2.5202 3.3679 1.7815 1.9097 6.1494 1.4659 1.6313 1.6646 2.4115 1.9218 11.0555 1.4223 1.5338 1.3750 1.7285 3.4672 8.6621 5.5971 4.6968 5.5383 6.0783 5.9084 6.3445 6.3525 6.5778 7.6968 8.3640 6.0740 0.0148 0.0201 2.9965 1.3061 0.8339 1.8063 0.8448 3.5318 1.7328 0.4309 0.3772 9.9422 0.4361 3.5019 84.3116 6.9513 36.4592 17.1494 10.5411 5.3882 1.9191 25.5084 19.3825 25.3005 29.4184 10.4282 16.3794 3.9195 12.3008 20.4782 19.9800 157.4734 29.0957 49.9204 0.8139 205.1980 14.0763 35.2749 2.2884 395.1128 4.6082 17.3032 83.7011 49.4376 34.3512 76.4433 40.6102 11.6049 14.5479 109.1952 481.0682 23.2327 340.0225 469.1775 38.7965 21.3900 21.1866 0.1339 7.5993 7.2224 188.5670 34.8715 -0.01 -0.12 0.13 -0.02 -0.01 0.06 0.26 0.00 -0.18 0.08 -0.00 -0.03 -0.04 0.06 -0.02 -0.12 0.05 0.08 -0.01 -0.03 -0.08 0.08 0.04 -0.08 0.14 0.01 -0.10 0.00 0.08 -0.06 -0.02 0.04 -0.08 -0.03 0.05 -0.01 -0.02 0.02 -0.14 -0.27 0.06 0.20 -0.02 -0.05 0.03 0.03 0.09 -0.11 0.02 0.12 -0.02 -0.11 0.08 0.01 -0.01 0.04 -0.22 -0.09 0.03 0.08 -0.23 -0.01 0.28 -0.36 0.15 0.13 -0.34 0.06 0.28 0.22 0.05 0.09 0.10 -0.00 -0.13 -0.18 -0.01 0.02 -0.29 0.04 0.14 0.04 -0.06 -0.14 -0.15 0.01 0.03 0.12 0.01 0.09 -0.02 -0.05 -0.11 -0.17 -0.00 0.02 0.03 -0.06 -0.12 0.05 -0.03 -0.09 -0.05 -0.03 -0.06 0.07 -0.01 0.03 -0.24 0.04 0.15 0.14 0.02 0.03 0.00 -0.07 -0.10 0.02 -0.08 -0.14 0.04 -0.07 -0.14 0.04 -0.02 0.08 -0.22 0.03 0.10 -0.11 0.00 0.24 -0.32 0.06 0.04 -0.35 0.08 0.27 -0.02 0.01 0.01 -0.01 -0.00 0.02 0.34 -0.10 -0.35 -0.39 0.11 0.39 -0.01 -0.00 0.02 0.06 -0.02 -0.05 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 -0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.02 0.01 0.01 0.18 -0.04 -0.17 -0.02 0.01 0.01 -0.01 -0.00 0.02 -0.01 -0.00 0.02 -0.04 0.02 0.05 -0.02 0.01 0.01 -0.10 0.03 0.11 0.08 0.01 -0.27 0.27 -0.10 -0.07 0.28 -0.07 -0.29 0.08 0.04 0.03 0.15 -0.10 0.27 -0.18 -0.05 -0.07 -0.09 0.06 -0.08 0.01 -0.05 0.08 0.03 0.05 0.00 -0.13 0.12 -0.35 -0.06 -0.05 -0.00 -0.11 -0.01 -0.05 0.02 -0.09 0.06 0.01 -0.04 0.00 -0.00 -0.02 0.03 -0.13 0.08 -0.31 0.09 0.08 0.04 0.02 0.03 -0.05 0.01 -0.11 0.11 0.04 -0.13 0.03 0.03 -0.03 0.10 -0.24 0.15 -0.52 0.00 0.07 -0.03 0.08 0.06 0.05 0.12 0.08 0.09 0.11 0.13 0.00 -0.11 0.03 -0.13 0.03 -0.03 0.19 -0.01 0.04 0.05 -0.07 0.01 0.09 0.10 -0.01 -0.17 0.15 -0.05 -0.20 -0.00 -0.01 0.06 0.14 -0.01 -0.17 0.02 0.01 -0.01 -0.03 0.03 -0.01 0.03 -0.02 0.15 0.13 -0.02 -0.18 0.02 -0.01 0.11 -0.18 0.01 0.10 -0.01 -0.01 0.08 -0.07 0.05 -0.05 -0.15 0.07 -0.02 0.21 -0.06 -0.24 0.01 -0.00 0.07 0.08 -0.04 -0.11 -0.17 -0.19 0.29 -0.35 0.26 0.03 -0.27 -0.01 0.20 0.00 -0.03 0.09 -0.06 0.04 -0.11 -0.05 -0.02 0.03 -0.03 0.02 0.04 -0.04 -0.00 0.11 0.25 -0.04 -0.17 -0.04 0.03 -0.07 0.06 -0.04 -0.01 -0.00 -0.01 0.02 0.00 -0.02 0.06 -0.03 0.02 -0.04 0.09 -0.03 -0.02 -0.04 0.03 -0.06 0.00 0.04 0.13 -0.04 0.03 -0.06 0.01 -0.04 0.09 0.06 -0.07 0.04 0.00 -0.01 0.09 -0.03 0.02 -0.03 0.17 -0.01 -0.12 -0.37 -0.27 0.27 0.00 0.44 0.44 0.21 -0.01 -0.11 -0.19 -0.13 0.03 0.03 0.26 0.04 -0.18 -0.20 -0.15 -0.09 -0.02 -0.10 0.09 -0.12 -0.04 -0.01 -0.08 0.11 0.17 0.08 -0.01 -0.02 -0.17 0.03 -0.10 -0.13 -0.07 0.10 0.13 -0.03 0.16 0.27 0.00 0.04 -0.13 0.05 0.21 0.19 -0.01 0.06 -0.08 0.08 0.04 0.10 0.02 -0.07 0.18 -0.08 0.21 0.12 0.01 -0.04 -0.13 -0.05 0.30 0.19 -0.04 -0.03 -0.07 0.10 0.17 -0.02 0.06 0.06 -0.18 -0.00 0.00 -0.04 0.14 -0.01 0.00 0.04 -0.03 0.01 -0.03 0.00 -0.00 0.02 -0.01 -0.00 0.03 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.04 0.02 -0.04 0.07 -0.02 -0.06 0.02 -0.01 0.00 -0.01 -0.03 0.03 -0.02 -0.01 0.02 0.04 -0.02 -0.02 -0.03 0.01 -0.00 0.07 0.03 0.01 -0.04 0.02 -0.03 -0.02 -0.04 0.06 -0.03 -0.05 -0.00 0.13 -0.06 -0.07 -0.04 0.00 0.01 0.03 0.02 -0.04 0.59 0.19 0.09 -0.08 -0.24 -0.41 -0.30 0.18 0.42 0.04 0.00 -0.02 0.00 -0.01 0.00 0.02 -0.02 -0.09 0.02 0.03 -0.05 -0.01 0.04 0.02 0.15 -0.06 -0.11 0.02 -0.02 0.00 -0.19 0.06 0.22 -0.05 0.03 0.02 0.02 0.04 0.00 0.01 0.00 -0.01 -0.01 0.02 0.05 0.02 -0.01 -0.00 -0.10 -0.07 0.01 0.01 -0.02 -0.00 0.05 0.04 -0.02 0.02 0.06 0.03 0.17 -0.09 -0.15 0.03 -0.01 -0.01 0.11 -0.07 -0.01 0.25 -0.06 0.15 -0.37 -0.08 -0.39 -0.44 -0.08 0.41 -0.00 0.02 -0.00 -0.02 -0.00 0.01 0.09 -0.04 0.02 0.03 -0.12 0.01 0.04 -0.05 -0.17 -0.02 0.04 -0.06 -0.01 -0.01 0.02 -0.15 0.00 0.10 -0.02 -0.06 0.05 -0.04 0.02 -0.10 -0.01 0.00 -0.02 -0.05 -0.05 -0.03 -0.01 0.00 -0.01 0.15 0.20 0.15 -0.01 -0.00 0.01 -0.06 0.06 -0.16 -0.07 0.08 -0.07 0.14 -0.15 -0.28 -0.02 0.01 -0.02 -0.16 0.14 -0.10 0.16 0.07 0.28 0.25 0.23 0.32 0.22 0.43 0.03 -0.05 -0.04 0.08 0.04 0.02 -0.05 0.07 0.05 -0.01 0.02 -0.01 -0.02 0.21 -0.05 -0.14 -0.05 0.03 0.02 -0.05 0.10 -0.13 -0.11 0.06 0.07 -0.01 0.04 0.02 0.01 -0.17 0.10 0.08 -0.08 0.21 0.01 0.04 -0.03 0.01 0.01 0.10 -0.11 -0.03 -0.06 -0.05 0.11 -0.17 -0.08 -0.25 0.29 -0.16 -0.31 -0.09 0.32 -0.05 -0.12 -0.01 -0.01 0.16 -0.07 0.01 0.11 -0.35 -0.06 -0.14 -0.07 0.08 0.09 0.05 -0.17 -0.22 -0.09 -0.09 -0.02 0.16 0.04 -0.01 0.10 0.07 0.09 -0.02 -0.14 0.03 -0.15 -0.00 0.16 0.00 0.06 -0.15 0.09 0.08 0.07 -0.10 0.03 -0.07 -0.01 -0.02 0.01 -0.04 -0.19 0.04 -0.00 0.03 -0.10 -0.10 0.03 -0.04 0.01 0.06 -0.02 -0.04 0.11 -0.07 0.12 0.06 0.07 -0.09 -0.30 0.30 0.07 -0.42 -0.12 -0.14 0.08 0.26 -0.03 0.06 -0.00 -0.01 0.08 -0.19 0.15 0.10 0.01 -0.12 0.06 -0.21 -0.19 0.18 0.10 0.19 0.00 -0.04 -0.18 0.12 0.10 0.06 0.02 0.07 -0.08 -0.25 0.01 -0.00 -0.03 0.11 -0.01 0.10 -0.08 0.02 -0.15 -0.14 -0.10 -0.02 -0.13 -0.05 -0.09 -0.04 0.03 0.04 0.14 0.11 0.14 0.17 -0.04 0.03 -0.04 0.20 -0.00 0.03 -0.08 0.10 -0.10 -0.09 -0.13 -0.14 -0.10 0.04 0.19 0.07 -0.03 0.10 -0.19 0.13 0.31 0.41 -0.02 0.02 -0.02 0.11 -0.11 -0.05 0.11 -0.11 -0.12 0.09 -0.17 -0.13 0.06 -0.03 0.00 -0.05 0.01 0.10 -0.04 -0.03 -0.01 -0.02 0.01 -0.03 -0.07 -0.00 -0.09 0.04 0.05 0.00 0.01 -0.03 -0.03 0.08 -0.05 -0.00 -0.01 -0.03 -0.02 -0.04 -0.02 -0.02 0.21 -0.01 -0.00 -0.08 0.13 -0.03 0.00 0.01 -0.01 -0.05 0.13 0.01 0.03 -0.01 0.00 0.09 -0.14 0.13 0.36 -0.41 -0.05 0.57 0.29 -0.21 0.06 0.06 -0.05 -0.07 0.20 0.01 0.02 -0.06 0.04 0.03 0.01 -0.00 0.02 -0.03 -0.02 0.05 0.02 -0.14 0.15 0.08 -0.01 -0.11 -0.05 0.02 -0.03 0.02 -0.07 -0.22 -0.01 0.19 0.00 0.06 0.09 0.15 0.04 0.04 -0.02 0.02 -0.06 -0.03 -0.03 -0.06 -0.09 -0.03 0.24 0.07 -0.00 0.07 -0.07 -0.10 0.09 0.07 0.04 0.01 -0.02 -0.11 -0.09 0.06 -0.10 -0.02 -0.01 0.11 0.37 0.14 -0.20 0.28 0.24 0.16 0.06 0.07 0.14 -0.08 -0.00 -0.14 0.07 0.14 0.08 -0.19 0.11 -0.20 -0.17 0.11 -0.19 -0.09 -0.17 -0.05 0.02 -0.02 -0.02 0.01 0.01 -0.00 0.01 0.01 -0.01 -0.04 -0.09 -0.02 -0.03 0.12 0.03 0.01 0.00 0.06 -0.01 0.01 0.01 0.01 0.01 -0.04 -0.04 -0.02 -0.03 -0.02 0.02 0.03 -0.02 0.01 0.00 0.02 0.03 0.03 -0.02 0.01 -0.01 0.01 -0.03 0.01 0.02 -0.00 0.02 0.02 -0.02 0.11 -0.06 -0.03 -0.03 0.69 -0.34 -0.56 -0.02 0.01 -0.01 0.10 -0.03 -0.02 -0.05 -0.03 -0.02 0.04 -0.00 0.07 0.09 -0.07 -0.06 -0.04 0.05 0.04 0.01 -0.03 0.01 0.07 0.26 0.00 -0.12 -0.10 -0.09 -0.01 0.03 0.01 -0.00 -0.20 0.03 0.03 -0.03 -0.04 -0.07 0.06 -0.07 -0.07 0.12 -0.11 0.04 -0.02 -0.03 0.05 -0.00 -0.03 0.00 0.03 -0.01 0.08 -0.03 0.03 0.14 -0.18 0.19 -0.04 -0.00 -0.06 0.04 -0.04 0.02 0.06 -0.06 -0.06 -0.27 0.21 0.24 0.11 -0.05 0.08 -0.04 -0.24 0.15 0.26 -0.22 0.28 0.21 -0.24 0.24 0.11 0.06 0.17 -0.07 0.11 0.08 0.03 -0.05 0.06 -0.02 -0.07 -0.00 0.06 0.10 0.03 -0.17 0.05 0.06 -0.05 0.00 -0.05 0.08 -0.07 -0.09 0.04 -0.01 -0.00 0.04 -0.02 0.04 0.03 -0.06 -0.11 0.07 0.03 -0.11 -0.08 -0.03 -0.00 0.21 -0.08 0.11 -0.02 0.04 -0.04 -0.11 -0.00 -0.20 0.00 -0.12 0.02 0.09 -0.17 -0.18 0.36 -0.30 -0.39 0.34 -0.14 0.30 0.02 0.01 -0.17 -0.02 0.01 -0.01 0.00 0.05 0.00 0.01 0.07 -0.07 -0.04 0.05 0.02 0.01 0.01 -0.08 0.04 0.06 0.02 0.02 0.10 -0.01 -0.08 -0.11 0.07 -0.09 -0.06 -0.07 0.06 -0.05 -0.08 -0.02 -0.02 -0.04 0.01 0.04 0.01 0.00 0.03 0.10 0.11 -0.05 0.25 -0.10 -0.08 -0.03 0.05 -0.01 -0.14 -0.01 0.00 -0.01 0.07 -0.10 0.18 -0.02 0.16 -0.19 0.00 0.26 0.30 0.32 -0.34 -0.22 0.01 0.07 -0.43 -0.03 -0.06 -0.17 0.04 -0.04 0.05 0.05 -0.01 0.06 0.01 0.12 -0.06 -0.03 0.04 0.02 0.05 -0.01 -0.06 -0.08 -0.13 -0.04 0.01 -0.09 0.04 -0.04 0.21 -0.09 0.02 -0.01 0.01 0.02 -0.06 -0.09 0.04 0.06 0.04 0.01 -0.05 0.02 -0.13 0.02 -0.00 0.03 0.02 0.15 0.03 0.10 -0.00 0.06 -0.04 -0.04 0.03 -0.01 0.03 0.02 -0.09 0.09 -0.18 -0.13 0.36 -0.31 -0.23 -0.29 -0.36 0.41 0.17 0.12 -0.00 -0.18 -0.02 -0.02 0.11 0.05 -0.01 0.04 0.03 -0.03 0.02 0.01 0.03 0.04 -0.01 0.02 0.02 0.06 0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.00 0.00 0.01 0.13 -0.15 0.33 0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 0.02 0.05 0.01 -0.00 0.12 0.01 0.00 -0.01 -0.07 0.04 -0.24 0.00 -0.00 0.00 -0.15 0.05 -0.35 -0.09 0.01 0.09 -0.10 0.00 0.03 -0.02 0.03 0.02 -0.18 0.17 -0.72 0.02 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.05 0.03 0.21 0.16 -0.02 0.07 0.10 0.03 -0.05 0.02 -0.04 0.05 -0.13 -0.04 0.08 0.09 0.11 -0.17 -0.23 -0.06 -0.00 -0.08 0.03 -0.04 0.02 -0.03 -0.16 0.04 0.05 -0.19 0.06 -0.11 0.06 -0.08 0.07 -0.02 -0.17 0.02 -0.01 0.02 -0.02 -0.10 -0.23 0.01 -0.18 0.10 -0.07 -0.12 0.10 0.12 -0.06 -0.12 -0.02 0.24 -0.24 0.19 0.36 0.06 -0.26 -0.13 0.07 -0.12 -0.11 0.08 -0.11 -0.01 -0.22 0.04 0.00 -0.00 -0.00 -0.02 -0.05 -0.01 0.02 0.01 -0.00 -0.02 0.01 0.00 0.01 -0.02 -0.04 -0.00 0.02 0.04 0.03 0.03 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.01 0.02 0.03 0.02 -0.03 0.00 0.06 0.02 0.04 0.00 0.00 -0.00 0.00 0.01 0.03 0.00 -0.08 -0.01 0.06 -0.04 -0.05 -0.06 -0.12 0.03 0.02 0.02 0.04 -0.02 0.68 -0.14 -0.67 -0.03 -0.04 0.02 -0.03 0.06 -0.01 -0.02 -0.03 0.03 -0.00 0.01 0.00 -0.02 0.19 0.05 -0.04 -0.04 -0.02 0.01 -0.03 0.03 -0.01 0.06 0.01 -0.02 -0.02 -0.01 -0.03 -0.01 0.01 0.03 0.05 -0.01 0.01 -0.00 0.01 0.14 -0.14 -0.17 0.06 -0.27 0.04 -0.08 0.07 0.05 -0.07 -0.14 -0.02 0.01 -0.02 0.01 0.02 -0.02 -0.01 0.40 -0.11 -0.32 0.05 0.08 -0.02 -0.05 0.10 0.05 -0.30 -0.10 -0.13 0.40 -0.14 -0.40 0.03 -0.07 0.07 0.02 0.02 0.04 -0.01 0.06 0.02 0.00 0.00 0.00 0.05 0.00 -0.00 -0.05 -0.09 -0.05 0.04 -0.02 0.06 0.09 0.04 0.03 -0.19 -0.09 -0.07 -0.06 -0.04 0.02 -0.05 0.10 -0.01 0.02 0.01 0.06 0.10 0.05 0.20 -0.07 0.06 -0.11 0.04 0.05 -0.19 -0.03 0.00 0.00 -0.00 -0.03 0.01 -0.04 -0.03 -0.01 0.14 0.09 0.10 0.15 0.08 0.24 0.21 0.13 0.17 0.09 -0.06 0.21 0.28 -0.26 -0.41 0.12 -0.13 0.16 0.13 -0.06 0.17 0.00 0.30 -0.06 -0.02 0.02 0.01 -0.07 0.03 0.03 0.04 0.04 -0.00 -0.03 0.01 -0.02 -0.17 0.03 0.09 -0.07 0.08 0.18 0.20 0.07 -0.06 -0.11 -0.00 0.17 -0.05 -0.00 0.01 -0.12 -0.03 -0.03 -0.03 -0.12 0.01 0.50 -0.17 -0.43 0.02 -0.15 -0.04 -0.02 0.02 0.00 0.14 0.06 -0.03 -0.06 -0.01 -0.11 -0.12 0.05 0.04 -0.07 0.04 0.10 -0.12 -0.14 -0.05 0.25 0.03 -0.23 -0.11 0.11 -0.12 -0.03 -0.01 -0.04 0.02 -0.16 -0.00 -0.03 0.03 0.02 -0.07 0.03 0.05 -0.02 -0.01 -0.01 0.01 -0.02 0.01 0.12 -0.05 -0.08 0.02 -0.02 -0.06 0.33 0.08 -0.09 0.05 0.01 -0.06 0.02 0.01 -0.00 -0.17 0.07 0.25 -0.20 -0.09 -0.13 -0.16 0.07 0.14 -0.01 -0.29 -0.11 0.00 -0.01 -0.00 0.22 0.09 -0.07 -0.13 0.12 0.12 -0.24 0.11 0.26 0.08 0.02 0.01 -0.03 -0.40 0.30 -0.12 -0.00 0.13 0.03 -0.03 0.03 0.01 -0.00 0.02 -0.00 0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.14 -0.02 -0.23 0.17 -0.11 -0.15 -0.03 -0.04 0.02 0.02 -0.00 -0.02 0.00 0.00 -0.00 0.25 -0.02 -0.13 -0.58 0.21 0.59 -0.02 -0.02 -0.02 0.01 -0.00 0.01 0.02 -0.01 0.00 0.01 0.01 0.01 -0.00 0.02 -0.01 -0.01 -0.00 0.00 -0.03 0.01 -0.08 0.01 0.01 0.02 -0.11 0.03 0.10 -0.00 0.02 -0.04 -0.10 0.03 0.09 -0.01 0.04 -0.03 -0.00 0.00 -0.02 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.02 0.00 0.23 -0.16 0.22 0.03 0.33 -0.11 0.05 0.18 -0.01 0.04 0.04 0.04 -0.01 0.00 0.00 -0.34 -0.17 -0.33 -0.12 -0.20 0.10 0.05 0.09 0.00 -0.01 -0.03 0.00 -0.01 0.07 -0.04 -0.03 -0.05 -0.00 0.05 -0.14 0.08 0.02 0.00 -0.00 0.13 -0.05 0.28 -0.07 -0.11 -0.21 -0.10 0.25 0.07 -0.09 -0.05 -0.01 0.10 -0.01 0.11 0.04 -0.12 0.06 0.04 -0.13 0.07 0.05 -0.15 0.09 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.03 0.01 -0.01 0.02 -0.01 -0.01 -0.00 0.01 -0.02 -0.01 0.04 -0.02 0.06 0.00 -0.01 0.00 -0.05 0.06 -0.16 -0.00 0.01 -0.00 -0.01 -0.00 0.01 0.03 -0.00 -0.05 -0.04 0.02 -0.00 -0.04 0.02 -0.01 0.34 -0.24 0.88 -0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.10 0.05 0.09 -0.12 0.06 -0.14 0.01 0.11 -0.04 -0.11 -0.12 -0.09 -0.02 0.01 0.01 0.18 -0.10 0.20 -0.08 -0.10 -0.05 0.13 0.10 0.06 -0.01 -0.03 -0.01 0.02 -0.09 0.05 -0.03 -0.07 0.02 -0.06 0.12 -0.09 0.01 0.01 -0.00 0.12 -0.09 0.50 0.05 -0.24 -0.26 -0.15 0.11 -0.04 -0.17 -0.02 -0.12 -0.15 -0.07 -0.16 0.05 0.04 0.04 0.04 0.07 0.03 -0.07 0.38 -0.14 -0.00 0.00 0.00 0.00 0.01 0.00 -0.06 0.05 -0.07 0.08 -0.04 0.09 -0.02 -0.04 0.01 0.01 -0.00 0.01 -0.03 0.00 0.01 -0.08 -0.06 -0.06 0.04 0.09 0.01 0.12 0.18 -0.03 0.00 -0.01 0.05 0.00 -0.08 0.01 -0.06 -0.09 -0.02 0.00 0.02 -0.00 0.06 0.00 -0.02 -0.13 -0.06 0.58 0.16 -0.36 -0.47 -0.18 -0.15 -0.14 -0.13 -0.13 0.13 -0.02 0.03 -0.03 -0.03 0.03 -0.03 -0.02 0.02 -0.04 0.00 -0.05 0.01 -0.08 0.05 0.04 -0.06 -0.02 0.02 0.02 -0.04 0.03 -0.04 0.01 -0.04 0.04 -0.03 0.05 -0.01 0.00 -0.01 -0.26 -0.14 0.06 0.04 0.06 0.01 -0.00 -0.03 0.01 -0.04 -0.01 -0.07 0.03 0.07 0.03 -0.00 0.05 -0.01 -0.07 0.12 0.06 -0.01 -0.01 -0.01 0.69 -0.14 -0.30 -0.18 0.04 -0.13 0.10 -0.01 -0.01 0.13 -0.01 0.09 0.34 0.12 -0.07 0.05 -0.05 0.06 0.04 -0.04 0.04 0.03 -0.02 0.05 -0.01 0.08 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.01 0.11 -0.00 0.12 0.01 -0.12 0.03 0.03 0.00 -0.01 -0.06 -0.07 -0.04 0.02 0.03 0.02 -0.11 0.00 -0.15 -0.02 0.02 0.04 0.07 0.04 0.06 -0.01 -0.01 -0.01 -0.09 0.10 -0.11 -0.03 0.01 0.01 -0.13 -0.01 -0.11 -0.06 0.03 -0.10 0.17 0.01 0.14 0.02 -0.02 0.03 0.22 -0.37 0.28 0.19 -0.04 0.14 0.14 0.02 0.18 -0.10 0.59 -0.21 0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.03 -0.08 0.06 -0.08 0.01 -0.08 0.06 -0.16 0.14 -0.03 0.09 -0.05 0.04 0.02 -0.01 0.10 0.22 0.04 -0.02 -0.08 -0.00 -0.01 0.10 -0.17 -0.04 0.08 0.10 -0.04 0.09 -0.07 -0.06 -0.12 -0.02 0.03 -0.11 0.05 -0.06 0.03 0.03 -0.47 0.03 0.13 0.36 -0.24 -0.32 0.24 -0.17 0.13 -0.17 -0.15 0.10 -0.01 0.08 -0.03 0.02 -0.10 0.04 0.01 -0.08 0.04 0.03 -0.09 0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 0.01 0.01 0.01 -0.05 0.01 0.04 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.10 -0.03 -0.10 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.01 -0.00 0.02 0.02 0.02 0.00 0.00 -0.00 -0.11 0.04 0.06 -0.08 -0.54 0.33 -0.23 0.63 -0.09 -0.19 0.00 0.24 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.10 -0.05 0.11 0.01 0.10 0.14 0.10 0.10 -0.08 0.05 -0.11 0.04 -0.02 -0.02 0.01 -0.07 0.03 -0.10 -0.08 -0.07 -0.08 -0.01 -0.10 -0.04 0.04 0.03 0.01 -0.09 0.05 -0.03 0.02 0.02 0.01 -0.09 0.05 0.01 -0.01 -0.00 0.18 -0.06 -0.06 -0.11 0.08 -0.03 0.25 0.21 0.25 0.06 0.02 -0.01 -0.38 0.42 -0.50 -0.02 0.02 -0.07 0.00 -0.15 0.00 0.04 -0.10 0.01 -0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.03 0.07 -0.06 0.01 -0.10 0.03 0.08 -0.01 -0.04 -0.02 -0.02 -0.02 0.01 0.02 0.01 0.15 -0.15 -0.05 -0.20 0.28 0.17 -0.02 -0.01 -0.00 -0.12 -0.11 0.01 0.04 0.11 0.02 0.03 0.01 -0.01 0.24 -0.05 -0.31 0.42 0.02 0.19 0.04 0.13 0.03 0.11 -0.11 -0.07 0.03 -0.13 0.02 -0.21 0.18 -0.16 -0.12 0.10 -0.22 0.05 -0.32 0.10 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 -0.01 0.01 -0.01 0.01 -0.05 -0.00 -0.05 0.03 0.14 -0.00 -0.05 0.04 0.03 0.01 -0.06 0.03 -0.00 0.01 -0.00 0.06 -0.05 0.01 -0.06 0.07 0.04 0.01 0.02 0.00 0.03 -0.10 -0.04 -0.07 -0.13 -0.04 0.01 0.06 0.01 0.08 -0.01 -0.08 0.08 -0.01 0.05 -0.08 -0.02 -0.07 0.43 -0.10 -0.19 0.05 0.13 0.05 0.31 -0.23 0.23 0.19 -0.14 0.33 -0.08 0.47 -0.17 0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.04 0.00 0.04 -0.02 -0.08 -0.01 -0.14 0.08 0.08 -0.01 0.03 -0.01 -0.00 -0.01 -0.00 -0.04 0.02 -0.02 0.00 -0.04 -0.01 -0.00 -0.01 0.00 0.13 -0.12 -0.08 0.04 0.07 0.03 -0.00 0.11 0.03 -0.01 -0.01 0.03 -0.08 0.01 -0.04 0.08 0.02 0.07 0.74 -0.12 -0.31 -0.05 -0.06 -0.05 -0.18 0.13 -0.13 -0.11 0.07 -0.19 0.05 -0.28 0.10 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.06 -0.02 0.17 0.07 0.14 -0.07 -0.07 -0.06 0.08 -0.14 0.12 -0.02 0.00 0.01 -0.01 0.32 -0.09 -0.24 -0.27 -0.16 0.04 -0.04 0.06 0.02 0.02 -0.00 0.12 -0.03 0.11 0.01 -0.02 -0.01 -0.05 0.06 -0.07 0.01 0.00 -0.00 -0.16 0.05 -0.08 0.13 -0.05 0.09 -0.41 -0.23 -0.27 -0.10 -0.03 0.02 -0.08 0.11 -0.07 0.08 0.02 0.02 0.02 0.11 0.06 -0.08 0.38 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 -0.00 -0.02 0.01 -0.06 0.03 -0.00 0.00 0.00 0.07 -0.03 -0.03 0.00 0.07 -0.02 0.01 0.00 0.01 0.02 0.03 -0.02 -0.10 -0.05 0.02 0.01 -0.02 0.00 -0.06 0.09 0.05 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.58 -0.14 0.18 -0.37 0.02 -0.18 -0.21 -0.19 -0.15 0.51 0.10 -0.16 0.00 -0.00 0.01 0.01 -0.01 0.01 -0.00 0.01 0.00 -0.00 0.04 -0.01 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.02 -0.01 0.02 0.00 0.02 -0.02 0.02 -0.04 0.01 -0.00 0.01 0.05 -0.05 -0.03 0.00 -0.03 0.01 -0.02 -0.03 -0.01 -0.00 0.03 0.01 -0.02 -0.13 -0.01 -0.02 0.02 -0.02 -0.09 0.07 0.05 -0.00 0.01 -0.00 -0.02 0.03 0.01 -0.38 0.10 -0.03 0.60 -0.18 0.07 0.20 0.14 0.14 0.52 0.08 -0.17 0.05 -0.05 0.06 0.01 -0.00 0.02 0.02 -0.01 0.01 0.00 -0.04 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.03 0.05 -0.00 0.05 -0.02 0.01 0.01 0.00 0.05 -0.01 0.01 -0.00 0.01 -0.12 0.04 -0.01 0.02 0.01 0.01 -0.06 -0.09 -0.03 0.04 -0.00 -0.02 -0.03 0.02 -0.03 0.00 -0.00 -0.00 0.66 -0.17 0.22 0.53 -0.08 0.14 0.18 0.13 0.15 -0.14 -0.01 0.06 0.00 0.05 0.00 0.10 -0.06 0.09 0.08 -0.04 0.10 -0.03 -0.05 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.10 -0.04 0.06 0.01 0.05 -0.03 -0.06 -0.00 -0.01 0.04 -0.02 -0.01 0.01 0.01 0.04 -0.07 0.06 -0.06 -0.14 -0.02 0.01 0.03 -0.00 -0.01 0.02 0.01 -0.08 0.10 -0.11 0.02 -0.00 -0.01 0.03 0.04 0.02 0.01 -0.02 -0.01 0.28 -0.03 0.06 -0.23 -0.00 -0.13 0.15 0.02 0.11 -0.08 -0.00 0.03 0.42 -0.44 0.52 -0.03 -0.03 0.06 0.03 -0.06 -0.03 0.04 -0.22 0.07 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 0.01 -0.02 -0.00 -0.07 0.02 -0.07 -0.01 0.01 0.00 -0.01 -0.05 0.01 -0.01 0.00 -0.01 -0.09 0.00 0.01 0.00 -0.01 0.01 0.09 0.11 0.05 0.02 0.00 -0.01 0.05 -0.06 0.06 -0.00 -0.01 -0.00 0.30 -0.03 -0.06 0.50 -0.19 0.07 -0.30 -0.22 -0.29 -0.04 0.00 0.03 0.05 -0.12 0.08 -0.20 0.14 -0.22 -0.21 0.13 -0.22 0.05 0.30 -0.04 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.03 -0.02 -0.01 0.00 -0.01 0.02 0.03 0.02 -0.00 0.03 -0.01 -0.05 -0.44 -0.10 0.00 0.02 -0.00 0.03 -0.04 0.04 -0.07 -0.03 0.02 0.25 0.11 -0.07 -0.03 -0.05 -0.02 -0.17 -0.10 0.03 0.01 -0.02 0.02 0.05 0.55 0.14 0.20 -0.07 0.04 -0.22 0.15 0.12 -0.18 -0.08 -0.14 -0.16 -0.14 0.02 0.13 -0.13 0.16 -0.07 0.04 -0.08 -0.08 0.05 -0.07 0.01 0.15 -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 0.01 -0.02 0.01 0.02 -0.02 -0.07 -0.01 -0.01 -0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.03 0.02 -0.00 -0.02 -0.00 -0.21 -0.25 0.57 0.03 0.51 0.40 -0.01 0.01 -0.01 0.03 0.00 -0.01 0.07 -0.07 0.08 -0.05 0.12 -0.15 -0.10 0.14 -0.04 -0.00 0.20 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.03 -0.01 0.03 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 -0.02 0.02 0.02 0.02 0.02 -0.00 0.00 0.00 -0.04 -0.04 -0.02 0.00 0.00 -0.00 0.01 -0.08 0.02 -0.00 -0.01 -0.00 0.08 0.10 -0.18 -0.15 -0.16 -0.21 0.28 0.16 0.23 -0.01 0.00 -0.00 0.01 0.01 0.00 -0.01 0.38 -0.41 -0.19 0.42 0.07 -0.08 0.40 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.04 0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 0.02 -0.00 -0.03 -0.03 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.47 -0.00 -0.22 0.34 -0.22 0.31 -0.44 0.12 0.50 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.03 0.02 0.02 -0.00 0.02 -0.02 -0.03 -0.01 -0.03 -0.02 -0.03 -0.00 -0.02 -0.00 0.00 -0.03 0.01 -0.04 0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.07 0.01 0.00 0.00 -0.00 -0.03 -0.01 -0.03 0.00 0.02 0.00 0.05 -0.05 0.10 0.03 0.06 0.06 -0.02 -0.04 -0.02 -0.02 -0.00 0.01 -0.04 -0.01 -0.04 0.46 0.32 -0.11 0.12 0.40 0.47 -0.08 -0.44 0.17 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.04 0.10 -0.07 -0.04 0.01 -0.04 0.09 0.09 0.05 -0.02 0.04 -0.03 0.01 0.04 0.01 -0.01 0.05 -0.03 0.10 -0.14 0.14 -0.02 -0.03 0.02 0.01 -0.00 -0.01 -0.03 -0.12 -0.00 -0.01 -0.00 0.00 -0.01 -0.02 -0.02 -0.01 -0.05 -0.01 -0.18 0.09 -0.22 0.15 -0.12 0.02 -0.46 -0.18 -0.34 0.07 -0.00 -0.03 0.12 -0.13 0.14 0.26 0.17 -0.06 0.10 0.21 0.31 -0.07 -0.26 0.12 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.03 0.02 0.02 -0.00 0.02 -0.00 -0.00 0.00 0.01 0.00 0.00 0.06 0.17 0.03 0.01 -0.01 0.01 -0.04 0.05 -0.05 -0.09 0.01 0.03 0.39 0.16 -0.11 -0.02 0.00 -0.02 -0.36 -0.17 0.09 0.00 -0.00 0.00 -0.05 -0.19 -0.03 0.21 -0.03 0.02 -0.16 0.08 0.06 0.00 -0.01 -0.01 0.60 -0.19 -0.27 0.04 -0.03 0.05 -0.00 0.02 -0.02 -0.01 0.02 -0.00 0.00 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 0.11 -0.08 -0.05 0.01 -0.05 -0.11 -0.11 -0.07 -0.02 -0.06 -0.01 0.00 0.00 -0.00 -0.04 -0.03 -0.03 0.13 -0.16 0.17 0.00 0.02 -0.01 0.04 0.02 -0.01 0.15 0.19 0.11 -0.03 -0.02 0.01 -0.01 0.02 -0.01 -0.00 -0.00 -0.00 0.16 -0.08 0.17 -0.08 0.09 0.01 0.38 0.12 0.27 0.04 -0.02 -0.02 -0.37 0.32 -0.45 0.01 -0.08 0.09 0.06 -0.09 0.01 -0.01 -0.10 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.03 0.01 -0.01 -0.00 -0.00 -0.07 -0.01 -0.06 -0.11 0.10 -0.14 0.00 0.00 -0.00 -0.03 0.09 -0.05 -0.00 0.03 -0.01 0.02 0.00 0.00 0.00 0.00 -0.00 0.15 -0.17 0.21 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 0.02 -0.02 -0.07 -0.01 -0.05 0.38 0.26 0.32 0.01 -0.00 -0.00 0.36 -0.39 0.44 0.00 -0.03 0.05 0.04 -0.05 0.00 0.01 -0.16 0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.05 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.17 0.35 0.38 0.61 0.29 -0.41 -0.21 -0.05 -0.17 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.06 -0.02 -0.06 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.23 0.53 0.56 -0.45 -0.22 0.29 -0.07 -0.02 -0.09 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.12 0.82 0.35 -0.12 -0.27 0.30 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.03 0.08 -0.04 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.37 -0.16 -0.26 -0.56 0.66 0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 -0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.08 0.14 0.15 0.10 0.05 -0.09 0.73 0.15 0.61 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.09 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.08 0.96 0.25 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.06 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.51 0.80 0.31 -0.00 0.01 0.01 0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.80 -0.60 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 17 16 8 8 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 16 8 8 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 34.96885 31.97207 15.99491 15.99491 14.00307 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 249.00872 2411.36397 6634.63010 7871.13505 0.99976 -0.01403 0.01712 0.01422 0.99984 -0.01104 -0.01696 0.01128 0.99979 asymmetric 1 0.03592 0.01305 0.01100 0.74843 0.27202 0.22929 422855.3 42.52 49.84 60.46 68.10 138.78 185.43 204.64 250.50 288.89 321.09 360.46 365.96 448.62 522.91 564.86 597.72 644.49 672.60 765.29 823.10 872.13 926.47 947.95 966.05 996.82 1047.42 1077.22 1126.49 1136.35 1254.70 1259.40 1373.20 1489.56 1514.12 1531.05 1648.02 1670.64 1693.32 1714.52 1718.51 1808.89 1825.20 1917.65 1977.09 1996.10 2040.75 2109.75 2115.30 2130.96 2153.59 2187.32 2194.32 2256.54 2312.24 2370.98 4324.16 4401.52 4414.70 4501.09 4509.57 4596.79 5006.60 5224.29 0.161057 0.175788 0.176732 0.116308 -1516.025951 -1516.011220 -1516.010276 -1516.070700 110.309 52.253 127.173 0.000 0.000 0.000 0.889 2.981 42.437 0.889 2.981 33.198 108.531 46.291 51.537 1 0.593 1.984 5.859 2 0.594 1.983 5.544 3 0.595 1.980 5.161 4 0.595 1.979 4.926 5 0.603 1.952 3.525 6 0.611 1.924 2.963 7 0.616 1.911 2.774 8 0.627 1.874 2.391 9 0.638 1.839 2.126 10 0.649 1.806 1.933 11 0.663 1.762 1.727 12 0.665 1.755 1.700 13 0.700 1.651 1.353 14 0.737 1.548 1.107 15 0.760 1.486 0.990 16 0.779 1.437 0.908 17 0.807 1.365 0.802 18 0.825 1.322 0.745 19 0.887 1.179 0.583 20 0.928 1.092 0.500 21 0.965 1.019 0.439 0.317623e-53 -53.498088 -123.183899 0.382783e+21 20.582952 47.394000 0.511956e-68 -68.290767 -157.245303 1 0.700597e+01 0.845468 1.946763 2 0.597493e+01 0.776333 1.787573 3 0.492299e+01 0.692229 1.593916 4 0.436883e+01 0.640365 1.474495 5 0.212907e+01 0.328191 0.755687 6 0.158228e+01 0.199284 0.458869 7 0.142872e+01 0.154946 0.356776 8 0.115590e+01 0.062920 0.144879 9 0.992747e+00 -0.003161 -0.007279 10 0.885168e+00 -0.052974 -0.121978 11 0.778822e+00 -0.108562 -0.249973 12 0.765725e+00 -0.115927 -0.266932 13 0.605805e+00 -0.217667 -0.501197 14 0.503162e+00 -0.298292 -0.686842 15 0.456440e+00 -0.340617 -0.784299 16 0.424136e+00 -0.372495 -0.857701 17 0.383470e+00 -0.416268 -0.958494 18 0.361580e+00 -0.441796 -1.017273 19 0.300142e+00 -0.522674 -1.203501 20 0.268472e+00 -0.571102 -1.315010 21 0.244774e+00 -0.611234 -1.407418 0.616982e+06 5.790273 13.332596 1 0.752379e+01 0.876437 2.018070 2 0.649582e+01 0.812634 1.871159 3 0.544831e+01 0.736262 1.695306 4 0.489735e+01 0.689961 1.588694 5 0.268700e+01 0.429267 0.988424 6 0.215940e+01 0.334334 0.769832 7 0.201368e+01 0.303991 0.699964 8 0.175941e+01 0.245366 0.564977 9 0.161155e+01 0.207244 0.477197 10 0.151662e+01 0.180878 0.416486 11 0.142551e+01 0.153969 0.354527 12 0.141451e+01 0.150607 0.346786 13 0.128549e+01 0.109070 0.251143 14 0.120935e+01 0.082551 0.190080 15 0.117701e+01 0.070779 0.162974 16 0.115566e+01 0.062830 0.144673 17 0.113012e+01 0.053124 0.122323 18 0.111704e+01 0.048069 0.110683 19 0.108317e+01 0.034696 0.079890 20 0.106752e+01 0.028375 0.065337 21 0.105670e+01 0.023952 0.055151 0.100000e+01 0.000000 0.000000 0.154446e+09 8.188776 18.855353 0.401702e+07 6.603904 15.206051 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5755 -7.5270 1.4165 8.0805 -109.9545 -102.8273 -98.2719 -20.8379 8.1902 2.2299 -6.2699 0.8572 5.4127 -20.8379 8.1902 2.2299 77.1058 -46.0228 7.9933 -12.5530 -24.0352 23.2382 15.4611 -6.4850 8.5514 -14.6746 -4246.0609 -1368.0254 -522.7503 -248.3098 66.3261 -106.1793 27.3422 13.4138 -3.8697 -965.6231 -732.5683 -309.9248 -26.5680 29.0348 -25.0629 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1516.187008 6.075E-9 2.329E-5 0.1610571 0.175788 -1516.0112199 -1516.0102758 -1516.0706996 -12.1845267,7.699731,4.4847957,13.3777551,-2.4012326,0.5904902 C01 [X(C6H8Cl1N5O2S1)] -0.298842 -3.0538393 0.8316162 -0.4482083 -0.275621 0.3176299 -0.2959863 -0.2282913 0.2445029 0.3991793 0.2778433 -0.3317807 -0.0491534 0.0315423 0.0784363 0.1341966 0.0505865 0.1059272 -0.0275891 0.1293875 0.0366871 -0.3762376 0.0680021 -0.0910848 0.1839046 -1.4767968 -0.0249 -0.1261125 0.0000324 -0.3326467 -0.7965205 -0.0331849 -0.4412648 -0.1606161 -0.6713289 -0.1919857 -0.6128977 -0.0579348 -0.7508872 -0.9849541 -0.1277304 -0.1825322 0.1596855 -0.516186 0.3367926 -0.6125268 0.1938166 -0.8275675 -0.6404061 -0.310754 -0.1949034 -0.2017907 -1.1078486 -0.1601204 -0.3685644 -0.4260805 -0.5888236 -0.6568261 0.0680778 -0.0634796 0.0330658 -0.5396744 0.3406565 0.0883113 0.3385083 -0.5161217 -0.8666144 0.4488708 -0.3234497 0.6602315 -1.659825 0.4478416 -0.3910846 0.3867668 -0.5358163 1.2206255 -0.4825514 0.7956677 -0.4256408 2.26368 -0.0491341 1.0855638 -0.407233 1.084074 0.8124608 0.2401949 0.0273312 0.3856074 0.249478 0.1083275 0.2648043 0.0362882 0.4304204 -0.1670818 -0.1059458 0.0088528 -0.1590286 0.0139571 -0.2234839 0.092747 -0.1725928 -0.0969016 1.0724688 0.2899546 0.5682629 -0.4712478 1.9029445 -0.3235338 0.8321813 0.3909576 0.9480424 0.1629778 0.0299658 -0.0411626 0.0086885 0.0561426 -0.1412124 -0.07341 -0.1315743 0.1079857 0.2199471 -0.0295675 -0.0506584 0.1105771 0.66036 0.0556233 -0.083999 -0.0096911 0.1930625 1.0410799 0.1609256 -0.3221929 0.2203972 0.5152203 -0.5413591 -0.4796521 -0.5811343 0.602522 -0.0308007 -0.0085507 -0.0658223 -0.0233864 -0.0025627 0.1138722 -0.0322872 0.0546801 -0.0286795 -0.0324862 -0.017491 0.0512605 -0.0471933 0.0143654 -0.0555481 0.0132858 -0.0059445 0.0909342 0.1562452 0.0951638 -0.0823443 -0.0015244 0.1995374 -0.0696623 -0.0416925 -0.0740325 0.1899493 0.0812525 0.0147641 0.0020225 -0.0040581 0.0452721 0.1084025 0.0225555 0.1059497 0.0382702 0.2746287 -0.1066503 0.0035718 -0.0711056 0.3353008 -0.0438159 0.0205258 -0.0964303 0.263701 0.0766652 0.0040403 0.0346227 -0.0189731 -0.061278 -0.0101619 0.0725845 0.1014099 -0.0683913 -0.0882704 0.1072591 0.0533759 -0.0103769 -0.0714964 -0.0220636 0.0460608 0.0071173 0.064136 0.0192079 -0.0607141 -0.0821391 -0.0054261 0.0284434 -0.004965 -0.0879835 -0.0601096 0.027831 173.4943239|8.4849153|158.8821534|8.121728|-21.3327076|126.7764364 0.000004870 0.000015232 -0.000017345 -0.000013131 0.000017555 -0.000016785 -0.000000772 -0.000042916 -0.000002103 0.000018894 0.000001319 0.000026564 -0.000008512 -0.000015386 0.000004546 0.000042203 0.000042452 -0.000018260 0.000005615 0.000050701 -0.000049924 0.000010296 0.000031234 0.000019749 -0.000033652 0.000053984 -0.000039202 0.000016863 0.000025564 0.000012234 0.000009582 -0.000018827 -0.000004927 -0.000021909 -0.000065250 -0.000016498 -0.000040922 -0.000017480 0.000039039 -0.000010987 -0.000030838 0.000015552 0.000029529 -0.000048249 0.000044200 -0.000002289 -0.000004128 0.000000619 0.000003081 -0.000001326 0.000001123 0.000002116 -0.000001787 0.000001687 0.000002937 -0.000001995 -0.000002872 -0.000011605 0.000004804 0.000003032 -0.000000672 0.000001732 0.000000512 -0.000002039 0.000004863 -0.000000484 0.000000506 -0.000001258 -0.000000456 241.6144999999999 AuxInfo=1/0/N:10;11;12;13;14;15;1;5;6;7;8;9;3;4;2;16;17;18;19;20;21;22;23/rA:23nCl0S0O0O0N0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:3.7952,1.6719,-1.1511;1.0977,1.0355,.0506;-2.6988,2.4227,-.4674;-3.5079,.6542,-1.4283;-1.1255,-1.4212,1.1317;-2.6241,-1.6422,-.6261;3.311,-.1201,.7652;-1.9499,.4961,.2501;-2.7628,1.2116,-.5902;-.2242,-.6307,1.9803;1.0379,-.1935,1.2965;-1.9385,-.8401,.2024;2.2986,-.6659,1.5202;-2.6031,-3.0942,-.5879;2.8266,.7694,-.033;.0464,-1.2591,2.8315;-.7857,.2224,2.3572;-.8428,-2.3737,.9615;2.5441,-1.4259,2.2512;-3.2247,-1.1366,-1.2718;-2.8852,-3.473,.3996;-1.6207,-3.4965,-.8609;-3.3255,-3.4635,-1.3138; Gaussian 16 14-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C6H8ClN5O2S)] 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 0 241.6144999999999 AuxInfo=1/0/N:10;11;12;13;14;15;1;5;6;7;8;9;3;4;2;16;17;18;19;20;21;22;23/rA:23nCl0S0O0O0N0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:3.7952,1.6719,-1.1511;1.0977,1.0355,.0506;-2.6988,2.4227,-.4674;-3.5079,.6542,-1.4283;-1.1255,-1.4212,1.1317;-2.6241,-1.6422,-.6261;3.311,-.1201,.7652;-1.9499,.4961,.2501;-2.7628,1.2116,-.5902;-.2242,-.6307,1.9803;1.0379,-.1935,1.2965;-1.9385,-.8401,.2024;2.2986,-.6659,1.5202;-2.6031,-3.0942,-.5879;2.8266,.7694,-.033;.0464,-1.2591,2.8315;-.7857,.2224,2.3572;-.8428,-2.3737,.9615;2.5441,-1.4259,2.2512;-3.2247,-1.1366,-1.2718;-2.8852,-3.473,.3996;-1.6207,-3.4965,-.8609;-3.3255,-3.4635,-1.3138; oldchk=/home/valentin/Almacen/Insecticides/G4/Clothianidin/gaussian/gas/CONF3/o #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 Clothianidin/ CONF3 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 35 32 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 409 A 394 A 394 635 409 64 64 1226.7608858376 23 23 23 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 -0.0213060399 0.000000 3.020870 0.000000 6.572917 4.075058 0.000000 7.378880 4.852219 2.169241 0.000000 6.244281 3.485165 4.450640 4.066549 0.000000 7.243290 4.634564 4.068683 2.588051 2.320469 0.000000 2.667982 2.597128 6.641061 7.204787 4.637814 6.283107 0.000000 6.029254 3.101372 2.188036 2.295507 2.265603 2.407183 5.321886 0.000000 6.598037 3.917291 1.218963 1.252335 3.546491 2.857422 6.364151 1.370722 0.000000 5.591325 2.871787 4.630133 4.904257 1.468703 3.684482 3.772909 2.690939 4.055351 0.000000 4.131967 1.751087 4.890721 5.367250 2.492855 4.382323 2.335533 3.239983 4.469843 1.500526 0.000000 6.404404 3.571956 3.416515 2.712021 1.364670 1.341566 5.328415 1.337090 2.348883 2.478569 3.236311 0.000000 3.852382 2.548858 6.201970 6.644666 3.527801 5.458192 1.375793 4.584014 5.796278 2.564668 1.364760 4.440654 0.000000 7.998147 5.581892 5.519019 3.946512 2.817705 1.452626 6.756665 3.744194 4.308759 4.280561 5.022090 2.479356 5.862313 0.000000 1.732851 1.751271 5.783798 6.487371 4.666249 5.989731 1.289634 4.792678 5.634505 3.914203 2.427810 5.035014 2.179755 6.687030 0.000000 6.205252 3.755502 5.654671 5.868552 2.070946 4.385569 4.027938 3.705385 5.069960 1.092151 2.115363 3.320795 2.672778 4.698906 4.477688 0.000000 5.949186 3.086772 4.059547 4.682621 2.078128 3.969446 4.408418 2.422850 3.684387 1.088610 2.150190 2.664784 3.316965 4.793377 4.365817 1.764178 0.000000 6.507010 4.027166 5.337831 4.688509 1.008073 2.495694 4.729850 3.157172 4.353047 2.111543 2.898704 2.031944 3.618981 2.453236 4.932829 2.351572 2.948067 0.000000 4.768404 3.604670 7.049229 7.381921 3.836538 5.919088 2.121669 5.281575 6.572219 2.893007 2.167736 4.963303 1.082757 6.110425 3.180747 2.569618 3.716928 3.746043 0.000000 7.561776 5.014927 3.686739 1.819737 3.203883 1.016560 6.920846 2.570405 2.488375 4.453629 5.065089 1.978786 6.206711 2.164790 6.464144 5.249058 4.578816 3.491670 6.765697 0.000000 8.573330 6.025915 5.962040 4.556588 2.800486 2.114738 7.054674 4.080564 4.789617 4.202146 5.191337 2.804913 6.000576 1.094645 7.128079 4.405666 4.679374 2.386527 6.090673 2.892726 0.000000 7.491835 5.362751 6.029423 4.594715 2.919388 2.121382 6.193998 4.157345 4.852224 4.270263 4.757295 2.878895 5.389075 1.096151 6.217807 4.628074 4.988361 2.277500 5.596250 2.882849 1.785633 0.000000 8.780851 6.455036 5.979704 4.123326 3.871957 2.069359 7.716489 4.474014 4.764174 5.337955 6.045311 3.332448 6.891181 1.088685 7.576699 5.780389 5.789066 3.539572 7.163351 2.329522 1.769079 1.764275 0.000000 C6H8ClN5O2S 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 0 241.6144999999999 AuxInfo=1/0/N:10;11;12;13;14;15;1;5;6;7;8;9;3;4;2;16;17;18;19;20;21;22;23/rA:23nCl0S0O0O0N0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0474,1.1181,.9542;-1.332,.5558,-.2441;2.0182,2.7574,-.9755;3.2839,1.8376,.5271;1.3832,-1.618,-.4645;2.9655,-.6941,.9594;-3.2169,-1.2181,-.0309;1.742,.6112,-.6511;2.3873,1.7813,-.3454;.277,-1.5093,-1.4245;-1.0228,-1.0696,-.8174;2.0659,-.5227,-.021;-2.1347,-1.8347,-.6151;3.3052,-1.9697,1.5657;-2.9347,.0167,.2116;.1343,-2.5001,-1.8612;.5911,-.834,-2.2185;1.3546,-2.4186,.1473;-2.2151,-2.8785,-.8915;3.449,.162,1.2174;3.6291,-2.6968,.8142;2.467,-2.3886,2.1345;4.1281,-1.8075,2.2598; 0.7484317 0.2720184 0.2292860 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= 394 RedAO= T EigKep= 6.14D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 403 403 403 403 403 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1516.18700798716 -1516.18700798722 -0.000000000053 -1516.18700799 2 1.512119198204e+03 -6.030493206510e+03 1.775447420520e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887094574 LenY= 1886926852 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. PT273S 2023-05-14T14:29:33.000 -101.57707 -88.90568 -19.14796 -19.14593 -14.56805 -14.38329 -14.37828 -14.34897 -14.33697 -10.33078 -10.29923 -10.25380 -10.24964 -10.23254 -10.22746 -9.49137 -7.99118 -7.25632 -7.24611 -7.24560 -5.95412 -5.95041 -5.94694 -1.23691 -1.05662 -1.04025 -1.00060 -0.95445 -0.93883 -0.87993 -0.83571 -0.78222 -0.76188 -0.72374 -0.71050 -0.63153 -0.60000 -0.58715 -0.57509 -0.56041 -0.54670 -0.52643 -0.52197 -0.50950 -0.49955 -0.49396 -0.46761 -0.46473 -0.44496 -0.44422 -0.43081 -0.41599 -0.38300 -0.35803 -0.35275 -0.33765 -0.31947 -0.31366 -0.30613 -0.30368 -0.29682 -0.28198 -0.27945 -0.26026 -0.07510 -0.05322 -0.03064 -0.01113 -0.00530 -0.00028 0.00409 0.00862 0.01353 0.01899 0.02087 0.02695 0.03591 0.04687 0.05231 0.05473 0.06304 0.06368 0.07090 0.07888 0.08336 0.08801 0.09068 0.09515 0.09874 0.10787 0.11361 0.11973 0.12277 0.12577 0.12858 0.13876 0.13992 0.14332 0.14967 0.15030 0.15626 0.16294 0.16386 0.16798 0.17130 0.17419 0.18028 0.18403 0.18756 0.18934 0.19793 0.20265 0.20975 0.21066 0.21765 0.22399 0.22496 0.23224 0.23450 0.24033 0.24188 0.24782 0.24995 0.25776 0.26456 0.26558 0.26927 0.28133 0.28511 0.29081 0.29744 0.30310 0.30654 0.30862 0.31808 0.32007 0.32805 0.33137 0.33230 0.34335 0.35001 0.35339 0.36688 0.36889 0.38216 0.39066 0.39589 0.39934 0.40942 0.41483 0.42254 0.43290 0.46086 0.46917 0.47580 0.48158 0.48631 0.50538 0.51027 0.52165 0.53027 0.54912 0.55031 0.56248 0.56352 0.59738 0.59879 0.60645 0.60985 0.62287 0.63506 0.64604 0.65413 0.66050 0.66295 0.68619 0.69083 0.69798 0.70135 0.70575 0.72742 0.75482 0.76045 0.77008 0.78936 0.80409 0.81098 0.82842 0.83982 0.84990 0.85132 0.85224 0.86320 0.86661 0.87401 0.88033 0.89881 0.90578 0.91992 0.92654 0.93173 0.94352 0.94829 0.95694 0.96100 0.96745 0.97862 0.99485 1.01083 1.01688 1.04843 1.05161 1.06115 1.07201 1.08782 1.09411 1.10321 1.13332 1.15866 1.17139 1.17897 1.19468 1.20355 1.21732 1.22699 1.24144 1.26599 1.26970 1.29633 1.31880 1.34411 1.35700 1.36118 1.39565 1.41045 1.42256 1.43620 1.44460 1.46317 1.46703 1.50924 1.51550 1.55107 1.55740 1.58408 1.58723 1.60906 1.61663 1.62832 1.66131 1.67559 1.68883 1.69801 1.70574 1.71710 1.72281 1.73512 1.74085 1.77591 1.77674 1.79417 1.81248 1.83524 1.85830 1.86830 1.89545 1.90943 1.91535 1.93923 1.95466 1.96477 1.99786 2.02044 2.03488 2.06634 2.08576 2.10166 2.11975 2.14324 2.17625 2.18568 2.22303 2.23333 2.25271 2.25695 2.29511 2.30619 2.32518 2.34890 2.36745 2.37356 2.40969 2.43128 2.43869 2.45365 2.46200 2.47639 2.49814 2.50369 2.51604 2.56641 2.58879 2.61007 2.64345 2.65763 2.68036 2.70121 2.70494 2.72749 2.74527 2.75700 2.78220 2.80158 2.80528 2.82043 2.82617 2.83273 2.85625 2.87228 2.88921 2.89693 2.90495 2.93495 2.97545 2.99385 3.00916 3.04059 3.11259 3.11759 3.13933 3.15565 3.22149 3.24437 3.32113 3.34144 3.36041 3.40840 3.44426 3.50604 3.53367 3.58469 3.61439 3.65079 3.67977 3.71007 3.76000 3.77990 3.79686 3.81062 3.84418 3.90238 3.91097 3.94607 3.96033 4.09440 4.25168 4.38637 4.41274 4.51002 4.73449 4.80725 4.82985 4.93161 4.99828 5.04206 5.06711 5.13136 5.19322 5.23849 5.84600 6.23150 7.94409 9.76849 17.27801 17.46411 17.48851 23.64170 23.70513 23.81226 23.88010 23.88759 24.09747 25.80817 25.96182 26.52616 35.33948 35.48070 35.58108 35.64225 35.64866 49.89486 49.99305 189.10496 215.75919 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 Cl S O O N N N N N C C C C C C H H H H H H H H 0.540914 0.062613 -0.000940 -0.076376 -0.125053 -0.389506 0.031346 0.103937 -0.461016 -0.824069 0.714607 0.070403 -0.364436 -0.276669 -0.593049 0.174065 0.210878 0.237628 0.129117 0.329463 0.171621 0.162559 0.171964 0.00000 2.5755 -7.5270 1.4165 8.0805 -109.9545 -102.8273 -98.2719 -20.8380 8.1902 2.2299 -6.2699 0.8572 5.4127 -20.8380 8.1902 2.2299 77.1059 -46.0228 7.9933 -12.5530 -24.0351 23.2382 15.4611 -6.4850 8.5514 -14.6746 -4246.0611 -1368.0255 -522.7503 -248.3100 66.3261 -106.1793 27.3422 13.4138 -3.8697 -965.6231 -732.5683 -309.9248 -26.5680 29.0348 -25.0629 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 VALENTIN 2023-05-14T00:00:00.000 0 Wavefunction Clothianidin/ CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1516.187008 RMSD=9.237e-09 Dipole=-0.2988442,-3.0538383,0.8316164 Quadrupole=-12.1845393,7.6997369,4.4848024,13.3777608,-2.4012362,0.5904921 PG=C01 [X(C6H8Cl1N5O2S1)] 0 3.7951696808 1.6719086357 -1.1510844975 0 1.0976597834 1.0355133494 0.0506220799 0 -2.6988387616 2.4227130783 -0.4674264638 0 -3.5079283616 0.6541751724 -1.4282868465 0 -1.1254703782 -1.4211667632 1.1317276725 0 -2.6240531574 -1.6421869732 -0.6261055929 0 3.3110026573 -0.1201220369 0.7652491897 0 -1.949923364 0.496115498 0.2501025918 0 -2.762849537 1.2116360342 -0.5901709494 0 -0.2242342141 -0.6306926 1.980262551 0 1.0378764472 -0.1935224984 1.2964958315 0 -1.9384592204 -0.8400728962 0.2023708544 0 2.2985796461 -0.6659316789 1.520164499 0 -2.6030953037 -3.0941599368 -0.5879174038 0 2.8265735106 0.7694073502 -0.0330118345 0 0.0464144497 -1.2591247382 2.8315062278 0 -0.7856508658 0.2224303292 2.3571779638 0 -0.8428229823 -2.3737172251 0.961524281 0 2.5440931565 -1.4259429326 2.2512377593 0 -3.224684771 -1.1365627042 -1.2718453012 0 -2.8851964339 -3.4730055443 0.3995758557 0 -1.6206728606 -3.4964628044 -0.860946083 0 -3.3255190886 -3.4635230324 -1.3138031049 Gaussian 16 14-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C6H8ClN5O2S)] 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 0 241.6144999999999 AuxInfo=1/0/N:10;11;12;13;14;15;1;5;6;7;8;9;3;4;2;16;17;18;19;20;21;22;23/rA:23nCl0S0O0O0N0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:3.7952,1.6719,-1.1511;1.0977,1.0355,.0506;-2.6988,2.4227,-.4674;-3.5079,.6542,-1.4283;-1.1255,-1.4212,1.1317;-2.6241,-1.6422,-.6261;3.311,-.1201,.7652;-1.9499,.4961,.2501;-2.7628,1.2116,-.5902;-.2242,-.6307,1.9803;1.0379,-.1935,1.2965;-1.9385,-.8401,.2024;2.2986,-.6659,1.5202;-2.6031,-3.0942,-.5879;2.8266,.7694,-.033;.0464,-1.2591,2.8315;-.7857,.2224,2.3572;-.8428,-2.3737,.9615;2.5441,-1.4259,2.2512;-3.2247,-1.1366,-1.2718;-2.8852,-3.473,.3996;-1.6207,-3.4965,-.8609;-3.3255,-3.4635,-1.3138; oldchk=/home/valentin/Almacen/Insecticides/G4/Clothianidin/gaussian/gas/CONF3/o #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 Clothianidin/ CONF3 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 35 32 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 409 A 394 A 394 635 409 64 64 1226.7608858376 23 23 23 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 -0.0213060399 0.000000 3.020870 0.000000 6.572917 4.075058 0.000000 7.378880 4.852219 2.169241 0.000000 6.244281 3.485165 4.450640 4.066549 0.000000 7.243290 4.634564 4.068683 2.588051 2.320469 0.000000 2.667982 2.597128 6.641061 7.204787 4.637814 6.283107 0.000000 6.029254 3.101372 2.188036 2.295507 2.265603 2.407183 5.321886 0.000000 6.598037 3.917291 1.218963 1.252335 3.546491 2.857422 6.364151 1.370722 0.000000 5.591325 2.871787 4.630133 4.904257 1.468703 3.684482 3.772909 2.690939 4.055351 0.000000 4.131967 1.751087 4.890721 5.367250 2.492855 4.382323 2.335533 3.239983 4.469843 1.500526 0.000000 6.404404 3.571956 3.416515 2.712021 1.364670 1.341566 5.328415 1.337090 2.348883 2.478569 3.236311 0.000000 3.852382 2.548858 6.201970 6.644666 3.527801 5.458192 1.375793 4.584014 5.796278 2.564668 1.364760 4.440654 0.000000 7.998147 5.581892 5.519019 3.946512 2.817705 1.452626 6.756665 3.744194 4.308759 4.280561 5.022090 2.479356 5.862313 0.000000 1.732851 1.751271 5.783798 6.487371 4.666249 5.989731 1.289634 4.792678 5.634505 3.914203 2.427810 5.035014 2.179755 6.687030 0.000000 6.205252 3.755502 5.654671 5.868552 2.070946 4.385569 4.027938 3.705385 5.069960 1.092151 2.115363 3.320795 2.672778 4.698906 4.477688 0.000000 5.949186 3.086772 4.059547 4.682621 2.078128 3.969446 4.408418 2.422850 3.684387 1.088610 2.150190 2.664784 3.316965 4.793377 4.365817 1.764178 0.000000 6.507010 4.027166 5.337831 4.688509 1.008073 2.495694 4.729850 3.157172 4.353047 2.111543 2.898704 2.031944 3.618981 2.453236 4.932829 2.351572 2.948067 0.000000 4.768404 3.604670 7.049229 7.381921 3.836538 5.919088 2.121669 5.281575 6.572219 2.893007 2.167736 4.963303 1.082757 6.110425 3.180747 2.569618 3.716928 3.746043 0.000000 7.561776 5.014927 3.686739 1.819737 3.203883 1.016560 6.920846 2.570405 2.488375 4.453629 5.065089 1.978786 6.206711 2.164790 6.464144 5.249058 4.578816 3.491670 6.765697 0.000000 8.573330 6.025915 5.962040 4.556588 2.800486 2.114738 7.054674 4.080564 4.789617 4.202146 5.191337 2.804913 6.000576 1.094645 7.128079 4.405666 4.679374 2.386527 6.090673 2.892726 0.000000 7.491835 5.362751 6.029423 4.594715 2.919388 2.121382 6.193998 4.157345 4.852224 4.270263 4.757295 2.878895 5.389075 1.096151 6.217807 4.628074 4.988361 2.277500 5.596250 2.882849 1.785633 0.000000 8.780851 6.455036 5.979704 4.123326 3.871957 2.069359 7.716489 4.474014 4.764174 5.337955 6.045311 3.332448 6.891181 1.088685 7.576699 5.780389 5.789066 3.539572 7.163351 2.329522 1.769079 1.764275 0.000000 C6H8ClN5O2S 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 0 241.6144999999999 AuxInfo=1/0/N:10;11;12;13;14;15;1;5;6;7;8;9;3;4;2;16;17;18;19;20;21;22;23/rA:23nCl0S0O0O0N0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0474,1.1181,.9542;-1.332,.5558,-.2441;2.0182,2.7574,-.9755;3.2839,1.8376,.5271;1.3832,-1.618,-.4645;2.9655,-.6941,.9594;-3.2169,-1.2181,-.0309;1.742,.6112,-.6511;2.3873,1.7813,-.3454;.277,-1.5093,-1.4245;-1.0228,-1.0696,-.8174;2.0659,-.5227,-.021;-2.1347,-1.8347,-.6151;3.3052,-1.9697,1.5657;-2.9347,.0167,.2116;.1343,-2.5001,-1.8612;.5911,-.834,-2.2185;1.3546,-2.4186,.1473;-2.2151,-2.8785,-.8915;3.449,.162,1.2174;3.6291,-2.6968,.8142;2.467,-2.3886,2.1345;4.1281,-1.8075,2.2598; 0.7484317 0.2720184 0.2292860 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= 394 RedAO= T EigKep= 6.14D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 403 403 403 403 403 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1516.18700798716 -1516.18700798721 -0.000000000051 -1516.18700799 2 1.512119198204e+03 -6.030493206510e+03 1.775447420520e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887094574 LenY= 1886926852 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 3.9102 317.08 0.0001 0.000 62 65 0.14545 63 65 0.66137 64 65 0.12158 -1516.04330963 2 Singlet-A 4.4883 276.24 0.0412 0.000 63 65 -0.10871 64 65 0.69327 3 Singlet-A 4.8639 254.91 0.0122 0.000 57 65 0.44716 58 65 -0.35914 59 65 -0.27591 60 65 0.17068 61 65 0.12716 62 65 0.11654 63 65 -0.11952 4 Singlet-A 5.0873 243.71 0.2186 0.000 58 65 0.16847 62 65 0.57384 63 65 -0.11121 64 66 0.32166 5 Singlet-A 5.1873 239.02 0.1902 0.000 61 65 0.17149 62 65 -0.30245 64 66 0.57655 6 Singlet-A 5.3456 231.94 0.0270 0.000 57 66 -0.10620 59 66 -0.16712 60 65 0.17439 60 66 0.32845 61 65 -0.28831 61 66 -0.22194 62 66 0.25874 63 66 -0.27281 64 66 0.13218 7 Singlet-A 5.4569 227.21 0.0207 0.000 57 65 -0.10082 59 65 0.14564 60 65 0.14051 60 66 0.11780 61 65 0.55370 62 66 0.13267 63 66 -0.28590 64 66 -0.12917 8 Singlet-A 5.5652 222.79 0.0012 0.000 59 65 0.16618 60 65 0.36805 60 66 0.20189 61 66 -0.19017 63 66 0.45863 64 67 -0.14219 9 Singlet-A 5.5904 221.78 0.0061 0.000 62 66 0.44569 63 66 0.27314 64 67 0.44712 10 Singlet-A 5.6134 220.87 0.0092 0.000 60 65 0.11384 61 66 -0.12648 62 66 -0.43414 64 67 0.49012 64 68 0.10620 PT9292.500S 2023-05-14T14:48:56.000 -101.57707 -88.90568 -19.14796 -19.14593 -14.56805 -14.38329 -14.37828 -14.34897 -14.33697 -10.33078 -10.29923 -10.25380 -10.24964 -10.23254 -10.22746 -9.49137 -7.99118 -7.25632 -7.24611 -7.24560 -5.95412 -5.95041 -5.94694 -1.23691 -1.05662 -1.04025 -1.00060 -0.95445 -0.93883 -0.87993 -0.83571 -0.78222 -0.76188 -0.72374 -0.71050 -0.63153 -0.60000 -0.58715 -0.57509 -0.56041 -0.54670 -0.52643 -0.52197 -0.50950 -0.49955 -0.49396 -0.46761 -0.46473 -0.44496 -0.44422 -0.43081 -0.41599 -0.38300 -0.35803 -0.35275 -0.33765 -0.31947 -0.31366 -0.30613 -0.30368 -0.29682 -0.28198 -0.27945 -0.26026 -0.07510 -0.05322 -0.03064 -0.01113 -0.00530 -0.00028 0.00409 0.00862 0.01353 0.01899 0.02087 0.02695 0.03591 0.04687 0.05231 0.05473 0.06304 0.06368 0.07090 0.07888 0.08336 0.08801 0.09068 0.09515 0.09874 0.10787 0.11361 0.11973 0.12277 0.12577 0.12858 0.13876 0.13992 0.14332 0.14967 0.15030 0.15626 0.16294 0.16386 0.16798 0.17130 0.17419 0.18028 0.18403 0.18756 0.18934 0.19793 0.20265 0.20975 0.21066 0.21765 0.22399 0.22496 0.23224 0.23450 0.24033 0.24188 0.24782 0.24995 0.25776 0.26456 0.26558 0.26927 0.28133 0.28511 0.29081 0.29744 0.30310 0.30654 0.30862 0.31808 0.32007 0.32805 0.33137 0.33230 0.34335 0.35001 0.35339 0.36688 0.36889 0.38216 0.39066 0.39589 0.39934 0.40942 0.41483 0.42254 0.43290 0.46086 0.46917 0.47580 0.48158 0.48631 0.50538 0.51027 0.52165 0.53027 0.54912 0.55031 0.56248 0.56352 0.59738 0.59879 0.60645 0.60985 0.62287 0.63506 0.64604 0.65413 0.66050 0.66295 0.68619 0.69083 0.69798 0.70135 0.70575 0.72742 0.75482 0.76045 0.77008 0.78936 0.80409 0.81098 0.82842 0.83982 0.84990 0.85132 0.85224 0.86320 0.86661 0.87401 0.88033 0.89881 0.90578 0.91992 0.92654 0.93173 0.94352 0.94829 0.95694 0.96100 0.96745 0.97862 0.99485 1.01083 1.01688 1.04843 1.05161 1.06115 1.07201 1.08782 1.09411 1.10321 1.13332 1.15866 1.17139 1.17897 1.19468 1.20355 1.21732 1.22699 1.24144 1.26599 1.26970 1.29633 1.31880 1.34411 1.35700 1.36118 1.39565 1.41045 1.42256 1.43620 1.44460 1.46317 1.46703 1.50924 1.51550 1.55107 1.55740 1.58408 1.58723 1.60906 1.61663 1.62832 1.66131 1.67559 1.68883 1.69801 1.70574 1.71710 1.72281 1.73512 1.74085 1.77591 1.77674 1.79417 1.81248 1.83524 1.85830 1.86830 1.89545 1.90943 1.91535 1.93923 1.95466 1.96477 1.99786 2.02044 2.03488 2.06634 2.08576 2.10166 2.11975 2.14324 2.17625 2.18568 2.22303 2.23333 2.25271 2.25695 2.29511 2.30619 2.32518 2.34890 2.36745 2.37356 2.40969 2.43128 2.43869 2.45365 2.46200 2.47639 2.49814 2.50369 2.51604 2.56641 2.58879 2.61007 2.64345 2.65763 2.68036 2.70121 2.70494 2.72749 2.74527 2.75700 2.78220 2.80158 2.80528 2.82043 2.82617 2.83273 2.85625 2.87228 2.88921 2.89693 2.90495 2.93495 2.97545 2.99385 3.00916 3.04059 3.11259 3.11759 3.13933 3.15565 3.22149 3.24437 3.32113 3.34144 3.36041 3.40840 3.44426 3.50604 3.53367 3.58469 3.61439 3.65079 3.67977 3.71007 3.76000 3.77990 3.79686 3.81062 3.84418 3.90238 3.91097 3.94607 3.96033 4.09440 4.25168 4.38637 4.41274 4.51002 4.73449 4.80725 4.82985 4.93161 4.99828 5.04206 5.06711 5.13136 5.19322 5.23849 5.84600 6.23150 7.94409 9.76849 17.27801 17.46411 17.48851 23.64170 23.70513 23.81226 23.88010 23.88759 24.09747 25.80817 25.96182 26.52616 35.33948 35.48070 35.58108 35.64225 35.64866 49.89486 49.99305 189.10496 215.75919 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 Cl S O O N N N N N C C C C C C H H H H H H H H 0.540914 0.062613 -0.000940 -0.076376 -0.125053 -0.389506 0.031346 0.103937 -0.461016 -0.824069 0.714607 0.070403 -0.364436 -0.276669 -0.593049 0.174065 0.210878 0.237628 0.129117 0.329463 0.171621 0.162559 0.171964 0.00000 2.5755 -7.5270 1.4165 8.0805 -109.9545 -102.8273 -98.2719 -20.8380 8.1902 2.2299 -6.2699 0.8572 5.4127 -20.8380 8.1902 2.2299 77.1059 -46.0228 7.9933 -12.5530 -24.0351 23.2382 15.4611 -6.4850 8.5514 -14.6746 -4246.0611 -1368.0255 -522.7503 -248.3100 66.3261 -106.1793 27.3422 13.4138 -3.8697 -965.6231 -732.5683 -309.9248 -26.5680 29.0348 -25.0629 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 VALENTIN 2023-05-14T00:00:00.000 0 Electronic spectrum Clothianidin/ CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1516.187008 RMSD=9.236e-09 PG=C01 [X(C6H8Cl1N5O2S1)] 0 3.7951696808 1.6719086357 -1.1510844975 0 1.0976597834 1.0355133494 0.0506220799 0 -2.6988387616 2.4227130783 -0.4674264638 0 -3.5079283616 0.6541751724 -1.4282868465 0 -1.1254703782 -1.4211667632 1.1317276725 0 -2.6240531574 -1.6421869732 -0.6261055929 0 3.3110026573 -0.1201220369 0.7652491897 0 -1.949923364 0.496115498 0.2501025918 0 -2.762849537 1.2116360342 -0.5901709494 0 -0.2242342141 -0.6306926 1.980262551 0 1.0378764472 -0.1935224984 1.2964958315 0 -1.9384592204 -0.8400728962 0.2023708544 0 2.2985796461 -0.6659316789 1.520164499 0 -2.6030953037 -3.0941599368 -0.5879174038 0 2.8265735106 0.7694073502 -0.0330118345 0 0.0464144497 -1.2591247382 2.8315062278 0 -0.7856508658 0.2224303292 2.3571779638 0 -0.8428229823 -2.3737172251 0.961524281 0 2.5440931565 -1.4259429326 2.2512377593 0 -3.224684771 -1.1365627042 -1.2718453012 0 -2.8851964339 -3.4730055443 0.3995758557 0 -1.6206728606 -3.4964628044 -0.860946083 0 -3.3255190886 -3.4635230324 -1.3138031049 Gaussian 16 14-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C6H8ClN5O2S)] 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 0 241.6144999999999 AuxInfo=1/0/N:10;11;12;13;14;15;1;5;6;7;8;9;3;4;2;16;17;18;19;20;21;22;23/rA:23nCl0S0O0O0N0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:3.7952,1.6719,-1.1511;1.0977,1.0355,.0506;-2.6988,2.4227,-.4674;-3.5079,.6542,-1.4283;-1.1255,-1.4212,1.1317;-2.6241,-1.6422,-.6261;3.311,-.1201,.7652;-1.9499,.4961,.2501;-2.7628,1.2116,-.5902;-.2242,-.6307,1.9803;1.0379,-.1935,1.2965;-1.9385,-.8401,.2024;2.2986,-.6659,1.5202;-2.6031,-3.0942,-.5879;2.8266,.7694,-.033;.0464,-1.2591,2.8315;-.7857,.2224,2.3572;-.8428,-2.3737,.9615;2.5441,-1.4259,2.2512;-3.2247,-1.1366,-1.2718;-2.8852,-3.473,.3996;-1.6207,-3.4965,-.8609;-3.3255,-3.4635,-1.3138; oldchk=/home/valentin/Almacen/Insecticides/G4/Clothianidin/gaussian/gas/CONF3/o #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 Clothianidin/ CONF3 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 35 32 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 763 A 673 A 673 989 763 64 64 1226.7608858376 23 23 23 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 -0.0213060399 0.000000 3.020870 0.000000 6.572917 4.075058 0.000000 7.378880 4.852219 2.169241 0.000000 6.244281 3.485165 4.450640 4.066549 0.000000 7.243290 4.634564 4.068683 2.588051 2.320469 0.000000 2.667982 2.597128 6.641061 7.204787 4.637814 6.283107 0.000000 6.029254 3.101372 2.188036 2.295507 2.265603 2.407183 5.321886 0.000000 6.598037 3.917291 1.218963 1.252335 3.546491 2.857422 6.364151 1.370722 0.000000 5.591325 2.871787 4.630133 4.904257 1.468703 3.684482 3.772909 2.690939 4.055351 0.000000 4.131967 1.751087 4.890721 5.367250 2.492855 4.382323 2.335533 3.239983 4.469843 1.500526 0.000000 6.404404 3.571956 3.416515 2.712021 1.364670 1.341566 5.328415 1.337090 2.348883 2.478569 3.236311 0.000000 3.852382 2.548858 6.201970 6.644666 3.527801 5.458192 1.375793 4.584014 5.796278 2.564668 1.364760 4.440654 0.000000 7.998147 5.581892 5.519019 3.946512 2.817705 1.452626 6.756665 3.744194 4.308759 4.280561 5.022090 2.479356 5.862313 0.000000 1.732851 1.751271 5.783798 6.487371 4.666249 5.989731 1.289634 4.792678 5.634505 3.914203 2.427810 5.035014 2.179755 6.687030 0.000000 6.205252 3.755502 5.654671 5.868552 2.070946 4.385569 4.027938 3.705385 5.069960 1.092151 2.115363 3.320795 2.672778 4.698906 4.477688 0.000000 5.949186 3.086772 4.059547 4.682621 2.078128 3.969446 4.408418 2.422850 3.684387 1.088610 2.150190 2.664784 3.316965 4.793377 4.365817 1.764178 0.000000 6.507010 4.027166 5.337831 4.688509 1.008073 2.495694 4.729850 3.157172 4.353047 2.111543 2.898704 2.031944 3.618981 2.453236 4.932829 2.351572 2.948067 0.000000 4.768404 3.604670 7.049229 7.381921 3.836538 5.919088 2.121669 5.281575 6.572219 2.893007 2.167736 4.963303 1.082757 6.110425 3.180747 2.569618 3.716928 3.746043 0.000000 7.561776 5.014927 3.686739 1.819737 3.203883 1.016560 6.920846 2.570405 2.488375 4.453629 5.065089 1.978786 6.206711 2.164790 6.464144 5.249058 4.578816 3.491670 6.765697 0.000000 8.573330 6.025915 5.962040 4.556588 2.800486 2.114738 7.054674 4.080564 4.789617 4.202146 5.191337 2.804913 6.000576 1.094645 7.128079 4.405666 4.679374 2.386527 6.090673 2.892726 0.000000 7.491835 5.362751 6.029423 4.594715 2.919388 2.121382 6.193998 4.157345 4.852224 4.270263 4.757295 2.878895 5.389075 1.096151 6.217807 4.628074 4.988361 2.277500 5.596250 2.882849 1.785633 0.000000 8.780851 6.455036 5.979704 4.123326 3.871957 2.069359 7.716489 4.474014 4.764174 5.337955 6.045311 3.332448 6.891181 1.088685 7.576699 5.780389 5.789066 3.539572 7.163351 2.329522 1.769079 1.764275 0.000000 C6H8ClN5O2S 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 0 241.6144999999999 AuxInfo=1/0/N:10;11;12;13;14;15;1;5;6;7;8;9;3;4;2;16;17;18;19;20;21;22;23/rA:23nCl0S0O0O0N0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0474,1.1181,.9542;-1.332,.5558,-.2441;2.0182,2.7574,-.9755;3.2839,1.8376,.5271;1.3832,-1.618,-.4645;2.9655,-.6941,.9594;-3.2169,-1.2181,-.0309;1.742,.6112,-.6511;2.3873,1.7813,-.3454;.277,-1.5093,-1.4245;-1.0228,-1.0696,-.8174;2.0659,-.5227,-.021;-2.1347,-1.8347,-.6151;3.3052,-1.9697,1.5657;-2.9347,.0167,.2116;.1343,-2.5001,-1.8612;.5911,-.834,-2.2185;1.3546,-2.4186,.1473;-2.2151,-2.8785,-.8915;3.449,.162,1.2174;3.6291,-2.6968,.8142;2.467,-2.3886,2.1345;4.1281,-1.8075,2.2598; 0.7484317 0.2720184 0.2292860 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= 673 RedAO= T EigKep= 4.20D-06 NBF= 673 NBsUse= 673 1.00D-06 EigRej= -1.00D+00 NBFU= 673 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= 748 748 748 748 748 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1516.18952317498 -1516.24726972544 -0.057746550454 -1516.24647057727 0.000799148163 -1516.24797031147 -0.001499734195 -1516.24799442534 -0.000024113875 -1516.24800603694 -0.000011611597 -1516.24800883852 -0.000002801574 -1516.24800914815 -0.000000309635 -1516.24800917678 -0.000000028629 -1516.24800917884 -0.000000002057 -1516.24800917909 -0.000000000253 -1516.24800917908 0.000000000008 -1516.24800917916 -0.000000000076 -1516.24800918 13 1.511804338990e+03 -6.030658100980e+03 1.775866173013e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886259510 LenY= 1885676578 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. PT9765.600S 2023-05-14T15:09:18.000 -101.57473 -88.90329 -19.14656 -19.14464 -14.56569 -14.38104 -14.37534 -14.34655 -14.33502 -10.32688 -10.29586 -10.25087 -10.24640 -10.22978 -10.22511 -9.48896 -7.98729 -7.25312 -7.24414 -7.24365 -5.95004 -5.94652 -5.94380 -1.23055 -1.05138 -1.03557 -0.99548 -0.95093 -0.93421 -0.87606 -0.83121 -0.77816 -0.75825 -0.72049 -0.70689 -0.62827 -0.59725 -0.58381 -0.57214 -0.55793 -0.54370 -0.52353 -0.51920 -0.50813 -0.49726 -0.49165 -0.46506 -0.46222 -0.44294 -0.44177 -0.42845 -0.41371 -0.38040 -0.35694 -0.35095 -0.33645 -0.31803 -0.31267 -0.30469 -0.30215 -0.29543 -0.28073 -0.27851 -0.25882 -0.07269 -0.05340 -0.03059 -0.01390 -0.00563 -0.00117 0.00294 0.00713 0.01282 0.01765 0.02035 0.02653 0.03446 0.04499 0.04999 0.05265 0.06194 0.06254 0.07001 0.07645 0.08141 0.08284 0.08730 0.09180 0.09559 0.10432 0.11196 0.11629 0.11925 0.12347 0.12522 0.13582 0.13601 0.13901 0.14372 0.14661 0.15199 0.15499 0.15809 0.16266 0.16453 0.16929 0.17482 0.17593 0.18342 0.18502 0.19211 0.19637 0.20376 0.20437 0.20929 0.21520 0.21585 0.22135 0.22550 0.22716 0.23160 0.23365 0.24004 0.24848 0.25395 0.25745 0.26077 0.26507 0.27018 0.27707 0.28179 0.28338 0.29146 0.29404 0.29747 0.29917 0.30331 0.30637 0.31025 0.31404 0.31925 0.32447 0.33100 0.33403 0.33807 0.34426 0.34851 0.35726 0.35848 0.36125 0.36743 0.37198 0.37580 0.38113 0.38566 0.38640 0.39501 0.40233 0.40923 0.41640 0.42174 0.43063 0.44150 0.44927 0.45816 0.46269 0.46772 0.47045 0.48129 0.48519 0.49021 0.49441 0.49635 0.50629 0.51686 0.52768 0.53239 0.54704 0.54810 0.55405 0.56051 0.57781 0.58008 0.58527 0.58870 0.59527 0.60085 0.60393 0.61368 0.61648 0.62263 0.62538 0.63656 0.64044 0.64684 0.65741 0.66541 0.66727 0.66962 0.67429 0.68299 0.68686 0.69775 0.70538 0.71008 0.71686 0.72159 0.73219 0.73505 0.74073 0.75136 0.75406 0.76279 0.76671 0.77863 0.78899 0.79485 0.79777 0.80797 0.82059 0.82387 0.82892 0.83635 0.84253 0.84634 0.86546 0.86992 0.88026 0.89062 0.89421 0.90591 0.91274 0.92720 0.94257 0.95852 0.96550 0.98062 0.98214 0.98401 0.99464 1.00747 1.01483 1.02452 1.02668 1.03925 1.04200 1.04676 1.05451 1.05705 1.06244 1.06770 1.07080 1.08040 1.08924 1.09493 1.09976 1.10728 1.11261 1.11355 1.12265 1.12870 1.13404 1.14006 1.14416 1.15019 1.15455 1.16303 1.17020 1.17318 1.18365 1.18733 1.19299 1.20342 1.20392 1.21346 1.21577 1.22787 1.24208 1.24568 1.25456 1.27091 1.28649 1.29695 1.30603 1.32250 1.32784 1.33488 1.33691 1.35095 1.36455 1.37006 1.39423 1.39483 1.40374 1.41888 1.42178 1.43339 1.44411 1.45515 1.46027 1.46650 1.49284 1.49903 1.50459 1.52630 1.53145 1.53964 1.54521 1.54717 1.57213 1.57600 1.59149 1.61219 1.61513 1.61741 1.63701 1.64650 1.65503 1.66181 1.68405 1.68788 1.70737 1.72425 1.74137 1.74806 1.76225 1.77864 1.79906 1.82474 1.83495 1.84196 1.85887 1.87297 1.88047 1.89872 1.90799 1.92112 1.93063 1.93841 1.94802 1.95820 1.96426 1.97213 1.99212 2.00720 2.01798 2.02970 2.04984 2.05699 2.05871 2.07661 2.08612 2.08874 2.10768 2.11775 2.14608 2.15711 2.17066 2.18729 2.19788 2.20137 2.21368 2.22609 2.23594 2.25593 2.26325 2.28897 2.30412 2.32503 2.34642 2.36182 2.37791 2.39500 2.40145 2.42338 2.44446 2.45199 2.46683 2.47866 2.49563 2.51166 2.51888 2.54446 2.55560 2.58028 2.59607 2.60240 2.62481 2.63983 2.66080 2.68866 2.69226 2.69960 2.71901 2.73714 2.74823 2.77076 2.78503 2.79672 2.80655 2.82216 2.84894 2.86176 2.86811 2.87640 2.89224 2.89475 2.91821 2.93691 2.94641 2.94981 2.98110 3.00675 3.01675 3.03825 3.04494 3.06047 3.06980 3.09184 3.11239 3.12922 3.14224 3.16546 3.17117 3.17451 3.18780 3.20823 3.22347 3.23037 3.24241 3.24875 3.28002 3.29112 3.31180 3.32020 3.32724 3.35086 3.36014 3.37059 3.38111 3.39533 3.39977 3.42162 3.43036 3.44168 3.45097 3.48111 3.49147 3.50934 3.51095 3.52378 3.53203 3.55397 3.55771 3.57152 3.60482 3.61373 3.63334 3.64752 3.66329 3.68106 3.70761 3.72053 3.73411 3.74249 3.76030 3.77239 3.78412 3.81575 3.83637 3.89239 3.89553 3.91651 3.93521 3.95949 3.96334 3.97629 4.00441 4.02732 4.03661 4.03949 4.05015 4.07201 4.09296 4.09883 4.10806 4.11379 4.14213 4.14759 4.17052 4.19236 4.20837 4.22726 4.23330 4.23525 4.24906 4.26055 4.26688 4.28349 4.29949 4.31398 4.33169 4.35276 4.35666 4.36633 4.38765 4.40805 4.42371 4.44840 4.48641 4.50123 4.51968 4.54457 4.55790 4.58409 4.60675 4.63668 4.63775 4.67114 4.68876 4.71496 4.75839 4.77311 4.78253 4.79622 4.81330 4.82385 4.84441 4.87580 4.89614 4.92231 4.93236 4.95357 4.98166 5.02857 5.04266 5.04738 5.05217 5.07007 5.08119 5.09558 5.11271 5.13401 5.14012 5.15331 5.16018 5.18601 5.23148 5.24247 5.24888 5.25898 5.34631 5.37811 5.40236 5.43546 5.44786 5.45924 5.48514 5.51890 5.59968 5.61726 5.66255 5.68392 5.69704 5.70330 5.70686 5.73247 5.76398 5.83379 5.85383 5.86265 6.03768 6.08179 6.18278 6.19794 6.26466 6.28403 6.33763 6.37467 6.44104 6.47077 6.56522 7.12265 7.14736 7.15451 7.18724 7.20124 7.20870 7.26099 7.30325 7.32629 7.33862 7.35519 7.37385 7.38103 7.40472 7.46539 7.54787 7.56937 7.59879 7.63413 7.72542 7.75880 7.80021 7.84457 7.87277 7.89727 7.99750 8.07581 8.11346 8.16588 8.19865 8.26814 8.34240 8.40284 8.62620 10.01758 10.10464 10.33221 10.34512 10.36260 10.40254 10.44018 10.44299 10.52357 10.54670 10.61178 10.63802 10.65599 10.72177 10.77231 10.82296 10.87304 10.92352 11.03077 11.13803 11.19867 11.32288 11.33475 11.40958 11.46688 11.82924 14.31604 14.33963 14.34951 14.43743 14.58619 14.62631 14.67949 14.88162 15.05947 15.42260 17.42982 17.93780 18.00056 24.27877 24.33690 24.48308 24.70645 25.17859 25.51534 25.93315 26.42807 28.01744 36.07279 36.10167 36.14060 36.22508 36.29231 50.31213 50.47678 189.57228 216.03326 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 Cl S O O N N N N N C C C C C C H H H H H H H H -0.372095 -0.176480 -0.395923 -0.435510 -0.782151 -0.855468 -0.746873 -0.247544 0.147796 -0.194177 0.788988 1.330552 0.006487 -0.153462 0.602833 0.151049 0.189697 0.206965 0.158791 0.301293 0.164915 0.158331 0.151987 -0.00000 2.5413 -7.3154 1.3670 7.8640 -109.0131 -102.1875 -97.8075 -20.1732 8.0873 2.1658 -6.0104 0.8152 5.1952 -20.1732 8.0873 2.1658 75.5059 -42.6904 7.8755 -11.4522 -22.6360 23.2924 15.2783 -5.8364 7.9460 -13.7799 -4215.0631 -1361.2185 -521.1944 -237.5583 66.1112 -99.1281 25.4268 12.3327 -3.7761 -959.4709 -729.8849 -308.6902 -24.1417 27.8570 -23.2850 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 VALENTIN 2023-05-14T00:00:00.000 0 Single Point Clothianidin/ CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1516.2480092 RMSD=1.885e-09 Dipole=-0.3055634,-2.9700786,0.810939 Quadrupole=-11.7908647,7.4640668,4.3267979,13.012436,-2.2186459,0.5888315 PG=C01 [X(C6H8Cl1N5O2S1)] 0 3.7951696808 1.6719086357 -1.1510844975 0 1.0976597834 1.0355133494 0.0506220799 0 -2.6988387616 2.4227130783 -0.4674264638 0 -3.5079283616 0.6541751724 -1.4282868465 0 -1.1254703782 -1.4211667632 1.1317276725 0 -2.6240531574 -1.6421869732 -0.6261055929 0 3.3110026573 -0.1201220369 0.7652491897 0 -1.949923364 0.496115498 0.2501025918 0 -2.762849537 1.2116360342 -0.5901709494 0 -0.2242342141 -0.6306926 1.980262551 0 1.0378764472 -0.1935224984 1.2964958315 0 -1.9384592204 -0.8400728962 0.2023708544 0 2.2985796461 -0.6659316789 1.520164499 0 -2.6030953037 -3.0941599368 -0.5879174038 0 2.8265735106 0.7694073502 -0.0330118345 0 0.0464144497 -1.2591247382 2.8315062278 0 -0.7856508658 0.2224303292 2.3571779638 0 -0.8428229823 -2.3737172251 0.961524281 0 2.5440931565 -1.4259429326 2.2512377593 0 -3.224684771 -1.1365627042 -1.2718453012 0 -2.8851964339 -3.4730055443 0.3995758557 0 -1.6206728606 -3.4964628044 -0.860946083 0 -3.3255190886 -3.4635230324 -1.3138031049