Gaussian 16 GINC-DEPAZ07 PAULAPLA Optimization imibenconazole_cis CONF16 gas EM64L-G16RevC.01 21-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2564583/Gau-11575.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564583/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF16/op #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 imibenconazole_cis CONF16 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7312 1.7277 1.725 1.8169 1.7481 1.3354 1.4332 1.3431 1.258 1.388 1.3101 1.3054 1.351 1.5187 1.0917 1.0919 1.4997 1.0916 1.0895 1.391 1.3894 1.3839 1.0835 1.3862 1.0816 1.3944 1.3941 1.3866 1.0811 1.3846 1.0812 1.0797 1.3852 1.3812 1.0816 1.3833 1.0808 1.3864 1.0807 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.0874 120.433 109.8164 129.7137 125.1254 102.5122 102.6966 112.5951 109.2116 108.6481 110.1619 108.5002 107.5847 113.4396 104.198 108.2187 111.1439 111.6799 107.7461 120.6184 111.866 127.4923 120.5913 120.8176 118.5832 121.1297 119.8875 118.9808 121.0157 119.6747 119.3078 122.4262 119.5575 117.8084 119.2496 120.5056 120.2447 119.3371 120.3573 120.3055 110.0467 123.2132 126.7397 119.5503 118.8004 121.6444 121.2684 118.333 120.3926 119.6081 119.7081 120.6838 119.0917 120.1706 120.7358 119.5854 120.1639 120.2507 119.4254 119.994 120.5802 114.9263 121.8061 123.2666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 -74.7825 164.2044 49.7311 -0.0094 -178.3804 -178.2388 -0.2392 63.5204 -59.188 -176.2693 -114.0329 123.2588 6.1774 0.433 -179.3189 178.1907 -1.5612 -177.9992 0.0954 77.8883 -107.4686 -0.0233 -179.668 -0.4108 179.3302 0.2744 179.9133 -141.6888 40.078 -19.5154 162.2514 98.0157 -80.2174 -65.6586 115.3794 51.3619 -127.6001 171.7215 -7.2405 -178.7766 1.7332 0.2083 -179.2819 178.6187 -1.8812 -0.3638 179.1364 0.0079 179.9751 179.5026 -0.5301 0.3005 -179.8414 -179.2015 0.6566 -5.4652 175.3511 179.8027 0.619 -176.5229 4.3705 -1.6342 179.2591 179.9666 -0.0755 -0.0008 179.9571 179.8814 -0.0765 0.0232 -179.9347 -178.6494 0.8493 0.5403 -179.961 1.4749 -178.5255 -179.4367 0.5629 179.4931 -0.7266 -0.0027 179.7776 179.5164 -0.2627 -0.4833 179.7377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 685 A 660 A 1069 685 2761.5609646394 38 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= 660 RedAO= T EigKep= 1.21D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.24D-07 NBFU= 657 Berny optimization. local minimum Step number 16 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00605 0.00732 0.00838 0.01537 0.01631 0.01679 0.02006 0.02194 0.02202 0.02234 0.02242 0.02258 0.02264 0.02271 0.02275 0.02280 0.02282 0.02287 0.02288 0.02295 0.02296 0.02306 0.02339 0.02367 0.02443 0.02610 0.02629 0.03842 0.05349 0.06341 0.06564 0.06653 0.07116 0.07342 0.10066 0.11795 0.13555 0.14233 0.15855 0.15944 0.15999 0.16000 0.16000 0.16001 0.16003 0.16008 0.16018 0.18549 0.19975 0.22007 0.22439 0.22813 0.23040 0.23708 0.23757 0.23817 0.24507 0.24679 0.24923 0.24993 0.25000 0.25023 0.25348 0.25399 0.27836 0.29382 0.30559 0.30782 0.32017 0.32517 0.32884 0.33390 0.34636 0.34645 0.34797 0.34935 0.35578 0.35805 0.35821 0.35851 0.35870 0.35912 0.35921 0.36061 0.36364 0.40130 0.43319 0.43371 0.43397 0.44370 0.45703 0.46930 0.47311 0.47654 0.47809 0.48098 0.48200 0.48304 0.48396 0.49589 0.52945 0.54248 0.55684 0.60744 0.63341 0.65516 0.82588 -4.88763089e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.32894 3.32486 3.31723 3.49167 3.34272 2.56547 2.73879 2.55842 2.39330 2.64651 2.49846 2.49008 2.57662 2.89370 2.06260 2.06366 2.84673 2.06360 2.05843 2.64251 2.63986 2.62825 2.05015 2.63208 2.04570 2.64987 2.65021 2.63115 2.04529 2.62783 2.04568 2.03896 2.62995 2.62103 2.04610 2.62476 2.04330 2.63150 2.04442 2.03917 1.76440 2.10516 1.91336 2.26417 2.17358 1.78706 1.79484 1.96425 1.90119 1.88601 1.92383 1.89291 1.89409 1.98398 1.80393 1.87358 1.94610 1.95012 1.89843 2.10721 1.95965 2.21620 2.10605 2.10599 2.07114 2.11398 2.08982 2.07931 2.11159 2.08607 2.08539 2.14833 2.07737 2.05418 2.07712 2.10967 2.09639 2.07911 2.10726 2.09680 1.92292 2.14549 2.21464 2.09376 2.06507 2.12427 2.11878 2.05981 2.10421 2.08444 2.08533 2.11342 2.07490 2.09892 2.10933 2.08256 2.10414 2.09647 2.08077 2.09128 2.11113 2.00658 2.12427 2.15232 -1.27483 2.89601 0.89100 -0.04993 3.10694 -3.11420 -0.00295 1.08522 -1.05378 -3.10831 -2.01920 2.12499 0.07045 0.00502 -3.12046 3.11265 -0.01283 -3.13680 -0.01290 1.35352 -1.87734 0.00004 -3.13790 -0.00461 3.12008 0.00287 3.14075 -2.36369 0.79435 -0.23748 2.92055 1.83385 -1.29130 -1.18413 1.95821 0.84656 -2.29429 2.97525 -0.16560 3.14028 0.01273 -0.00205 -3.12960 3.13888 -0.02064 -0.00198 3.12168 0.00116 -3.13846 3.12880 -0.01082 0.00679 -3.14108 -3.11688 0.01843 -0.08216 3.07375 -3.13559 0.02032 -3.09367 0.07754 -0.03654 3.13467 -3.13716 0.00380 0.00248 -3.13976 3.13324 -0.00772 -0.00212 3.14011 -3.12296 0.01016 0.00453 3.13766 0.02758 -3.10774 3.13880 0.00349 3.12731 -0.01436 -0.00577 3.13576 3.14013 -0.00139 -0.00772 3.13395 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00004 0.00000 -0.00000 -0.00000 0.00004 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 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-0.00001 0.00001 0.00000 -0.00003 -0.00000 0.00003 -0.00005 0.00002 0.00003 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00006 0.00002 0.00004 -0.00004 -0.00013 -0.00011 0.00005 -0.00008 -0.00024 0.00016 0.00030 0.00021 0.00015 -0.00019 -0.00028 -0.00033 -0.00016 -0.00001 0.00029 0.00043 -0.00000 0.00015 0.00001 -0.00002 -0.00012 -0.00008 0.00008 -0.00007 0.00003 -0.00001 -0.00029 -0.00043 -0.00021 -0.00036 -0.00024 -0.00038 0.00026 0.00032 0.00041 0.00046 0.00032 0.00038 0.00011 0.00010 0.00005 0.00004 -0.00011 -0.00012 -0.00005 -0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00019 -0.00011 -0.00016 -0.00008 0.00013 0.00006 0.00009 0.00002 -0.00001 -0.00003 -0.00002 -0.00004 0.00002 0.00004 0.00004 0.00006 0.00009 0.00006 0.00001 -0.00003 -0.00003 -0.00007 0.00004 0.00001 0.00003 0.00005 0.00007 0.00008 -0.00002 -0.00004 0.00001 -0.00000 3.32895 3.32487 3.31726 3.49157 3.34281 2.56546 2.73878 2.55840 2.39324 2.64645 2.49846 2.49009 2.57660 2.89367 2.06260 2.06367 2.84675 2.06361 2.05844 2.64250 2.63986 2.62826 2.05015 2.63208 2.04570 2.64989 2.65019 2.63115 2.04529 2.62783 2.04567 2.03897 2.62993 2.62105 2.04610 2.62477 2.04329 2.63148 2.04442 2.03918 1.76429 2.10521 1.91336 2.26414 2.17379 1.78710 1.79489 1.96426 1.90121 1.88604 1.92388 1.89278 1.89411 1.98402 1.80401 1.87354 1.94611 1.95007 1.89839 2.10722 1.95964 2.21621 2.10609 2.10595 2.07115 2.11397 2.08982 2.07931 2.11159 2.08607 2.08539 2.14825 2.07746 2.05417 2.07711 2.10968 2.09639 2.07910 2.10726 2.09681 1.92289 2.14549 2.21467 2.09371 2.06509 2.12430 2.11878 2.05982 2.10420 2.08443 2.08533 2.11343 2.07488 2.09893 2.10934 2.08257 2.10413 2.09647 2.08077 2.09128 2.11114 2.00652 2.12430 2.15236 -1.27487 2.89588 0.89090 -0.04987 3.10686 -3.11443 -0.00279 1.08552 -1.05357 -3.10816 -2.01939 2.12471 0.07012 0.00486 -3.12048 3.11294 -0.01240 -3.13680 -0.01275 1.35354 -1.87737 -0.00008 -3.13798 -0.00453 3.12001 0.00290 3.14074 -2.36397 0.79391 -0.23769 2.92019 1.83362 -1.29168 -1.18386 1.95853 0.84696 -2.29383 2.97557 -0.16522 3.14039 0.01282 -0.00199 -3.12956 3.13877 -0.02077 -0.00203 3.12161 0.00115 -3.13847 3.12880 -0.01082 0.00679 -3.14110 -3.11686 0.01844 -0.08235 3.07365 -3.13575 0.02025 -3.09354 0.07760 -0.03645 3.13469 -3.13717 0.00376 0.00246 -3.13979 3.13325 -0.00768 -0.00208 3.14017 -3.12287 0.01022 0.00454 3.13763 0.02754 -3.10780 3.13884 0.00349 3.12734 -0.01431 -0.00570 3.13584 3.14011 -0.00143 -0.00770 3.13394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.001282 0.000347 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.431724e-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 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7616 1.7594 1.7554 1.8477 1.7689 1.3576 1.4493 1.3539 1.2665 1.4005 1.3221 1.3177 1.3635 1.5313 1.0915 1.092 1.5064 1.092 1.0893 1.3984 1.397 1.3908 1.0849 1.3928 1.0825 1.4023 1.4024 1.3923 1.0823 1.3906 1.0825 1.079 1.3917 1.387 1.0828 1.389 1.0813 1.3925 1.0819 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.0928 120.617 109.6276 129.7275 124.5368 102.3909 102.8365 112.5431 108.9299 108.0606 110.2274 108.456 108.5231 113.6736 103.3573 107.3479 111.5033 111.7337 108.7722 120.7345 112.2799 126.979 120.6679 120.6644 118.6677 121.1219 119.7377 119.1357 120.985 119.523 119.4841 123.0904 119.0245 117.696 119.01 120.8755 120.1144 119.1242 120.7369 120.138 110.1754 122.9277 126.8895 119.9635 118.3196 121.7119 121.3973 118.0183 120.5624 119.4293 119.4808 121.0898 118.883 120.2592 120.856 119.3219 120.5582 120.1189 119.2194 119.8218 120.9588 114.9688 121.712 123.3189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 -73.0424 165.9291 51.0508 -2.8606 178.0147 -178.4304 -0.1692 62.1786 -60.3769 -178.0931 -115.6919 121.7527 4.0365 0.2876 -178.7893 178.3419 -0.735 -179.7252 -0.7391 77.5512 -107.5639 0.0022 -179.7886 -0.264 178.7673 0.1644 179.9515 -135.4292 45.5126 -13.6069 167.3349 105.072 -73.9862 -67.8456 112.1973 48.5041 -131.453 170.4692 -9.488 179.9248 0.7292 -0.1172 -179.3128 179.8446 -1.1828 -0.1133 178.8592 0.0664 -179.8204 179.2668 -0.6201 0.3888 -179.9709 -178.5842 1.0562 -4.7074 176.1131 -179.6561 1.1644 -177.2543 4.443 -2.0937 179.6036 -179.7458 0.2175 0.142 -179.8947 179.5211 -0.4421 -0.1214 179.9153 -178.9327 0.5822 0.2598 179.7746 1.5799 -178.0601 179.8399 0.1998 179.1815 -0.8225 -0.3304 179.6656 179.9163 -0.0797 -0.442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0521756668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 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5.195228 8.021401 7.398815 7.091149 6.719064 7.106043 6.749460 4.166169 3.837373 6.668019 4.341046 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2176264 0.1098546 0.0948651 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= 672 672 672 672 672 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2718.2645944115 38 38 38 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 -0.0495748922 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2762.6004405795 38 38 38 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 -0.0542165605 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2788.0722343104 38 38 38 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 -0.0534944768 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2763.6912722047 38 38 38 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 -0.0510748283 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2756.4941893867 38 38 38 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 -0.0521001119 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.7597648269 38 38 38 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 -0.0503859784 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2734.1588817781 38 38 38 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 -0.0516269327 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.8111429233 38 38 38 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 -0.0512205210 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.3576956695 38 38 38 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 -0.0514015631 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2741.8947102752 38 38 38 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 -0.0517336949 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.7954759150 38 38 38 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 -0.0517935845 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.6554782471 38 38 38 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 -0.0517686899 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.0907217767 38 38 38 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 -0.0517167862 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.1442605244 38 38 38 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 -0.0517194438 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.1099178997 38 38 38 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 -0.0517155601 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= 660 RedAO= T EigKep= 1.28D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.92D-07 NBFU= 657 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= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.13501884140 -2653.27589554497 -0.140876703577 -2653.67157792872 -0.395682383746 -2653.72114708208 -0.049569153363 -2653.77014948259 -0.049002400506 -2653.77174979829 -0.001600315699 -2653.77219213153 -0.000442333243 -2653.77222496741 -0.000032835882 -2653.77222828002 -0.000003312611 -2653.77222879579 -0.000000515762 -2653.77222885631 -0.000000060525 -2653.77222885946 -0.000000003146 -2653.77222886025 -0.000000000789 -2653.77222886046 -0.000000000211 -2653.77222886023 0.000000000226 -2653.77222886037 -0.000000000144 -2653.77222886 16 2.647029671723e+03 -1.178472060271e+04 3.722409913157e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. -3.70447831e-01 -1.33220398e+00 -4.70386006e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000799638 -0.007826515 0.012155892 0.003483764 0.007991894 -0.011733905 -0.010890016 0.009388917 -0.000298904 0.002302667 -0.012412968 0.000695963 0.001127610 -0.005199170 0.010189030 0.005710098 0.006685750 0.000271654 0.014026461 -0.002879987 -0.011686610 -0.012680718 0.006708691 -0.004240527 0.001220155 -0.006917838 0.005270699 0.005223049 0.003260736 0.004637647 -0.001012434 -0.004924910 0.000037008 0.000975882 -0.000182559 0.002255517 0.001581888 -0.004832006 -0.000593439 -0.002207632 0.002907366 0.003989268 -0.000141615 0.001421151 -0.001176410 0.002364272 -0.003392908 -0.003687244 -0.001633368 0.005093736 0.001327544 -0.007892986 -0.002558336 0.014931223 -0.001751639 0.004153165 -0.003104622 0.003078377 0.001783825 -0.004335639 -0.001716910 -0.003533986 0.004830249 -0.003218249 0.000420797 0.004321791 0.000627688 0.002560461 -0.005006932 0.004860765 -0.004093264 0.000193725 -0.003691061 0.006053964 -0.016725004 0.000271539 -0.000170611 -0.000795692 -0.000529965 0.000862057 0.000541907 0.000519946 -0.001090608 -0.000305646 -0.001051902 0.000240447 -0.000142214 0.000123384 -0.001061519 0.000276986 -0.000732080 0.000043043 0.000705600 0.000509436 -0.000009470 -0.001086158 -0.000035459 0.001088182 -0.000534594 0.000798030 0.000015314 -0.000000164 0.000470018 -0.000511822 -0.000492398 -0.000371237 -0.000030530 0.000397582 -0.000620464 0.000739844 -0.000636420 0.000103068 0.000209668 -0.000446763 0.016725004 0.004857276 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77637799105 -2653.77638412178 -0.000006130730 -2653.77638415891 -0.000000037131 -2653.77638420484 -0.000000045931 -2653.77638421475 -0.000000009905 -2653.77638421658 -0.000000001829 -2653.77638421646 0.000000000115 -2653.77638421660 -0.000000000142 -2653.77638421668 -0.000000000071 -2653.77638422 9 2.646275775865e+03 -1.174516143936e+04 3.703051076938e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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) PT161540.200S Wed Jul 21 13:15:37 2021 -3.50464271e-01 -1.34734271e+00 -4.47977371e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7763842 9.168E-9 9.528E-6 -4.4685176,4.8055541,-0.3370365,-1.1236993,-0.0190603,-2.5878509 C01 [X(C17H13Cl3N4S1)] 0.6639623 -0.9537537 0.8878903 0.000001219 -0.000005356 -0.000000962 0.000001712 0.000004530 -0.000004977 -0.000005430 0.000003852 -0.000000318 0.000019630 -0.000009200 -0.000002354 0.000007790 0.000028783 0.000005235 -0.000024875 -0.000021577 -0.000008186 -0.000027534 -0.000005690 0.000004640 0.000021019 -0.000013060 -0.000006545 -0.000003014 -0.000009682 -0.000019145 -0.000013407 -0.000004632 -0.000001496 -0.000006812 0.000031010 0.000023258 -0.000002331 -0.000004856 -0.000004899 -0.000003983 0.000002071 0.000002743 0.000001074 0.000000908 0.000002182 0.000024253 -0.000002666 -0.000002902 0.000003348 0.000005322 -0.000007675 0.000000456 0.000006839 -0.000002254 0.000002249 -0.000022564 0.000009338 -0.000006201 0.000015510 -0.000005140 0.000004253 -0.000011981 0.000002543 -0.000001118 -0.000009080 0.000011134 -0.000001569 -0.000005506 0.000014032 -0.000019071 0.000009710 0.000008231 0.000015894 -0.000005478 -0.000011868 0.000001945 0.000011197 -0.000016937 -0.000001540 -0.000001139 -0.000001549 0.000008593 0.000005742 0.000005850 0.000003627 0.000002377 0.000006567 -0.000000163 -0.000000641 -0.000000280 -0.000001055 -0.000000018 -0.000000061 -0.000001735 -0.000000489 0.000000809 -0.000000739 0.000000934 0.000001212 -0.000000811 -0.000001142 0.000000985 0.000001630 0.000003394 0.000003667 -0.000000211 0.000002012 0.000000689 0.000000760 -0.000000831 -0.000002484 0.000000768 -0.000000295 0.000000022 0.000001380 0.000001691 -0.000003104 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ07 PAULAPLA Optimization imibenconazole_cis CONF16 gas EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_cis CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF16/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7616 1.7594 1.7554 1.8477 1.7689 1.3576 1.4493 1.3539 1.2665 1.4005 1.3221 1.3177 1.3635 1.5313 1.0915 1.092 1.5064 1.092 1.0893 1.3984 1.397 1.3908 1.0849 1.3928 1.0825 1.4023 1.4024 1.3923 1.0823 1.3906 1.0825 1.079 1.3917 1.387 1.0828 1.389 1.0813 1.3925 1.0819 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.0928 120.617 109.6276 129.7275 124.5368 102.3909 102.8365 112.5431 108.9299 108.0606 110.2274 108.456 108.5231 113.6736 103.3573 107.3479 111.5033 111.7337 108.7722 120.7345 112.2799 126.979 120.6679 120.6644 118.6677 121.1219 119.7377 119.1357 120.985 119.523 119.4841 123.0904 119.0245 117.696 119.01 120.8755 120.1144 119.1242 120.7369 120.138 110.1754 122.9277 126.8895 119.9635 118.3196 121.7119 121.3973 118.0183 120.5624 119.4293 119.4808 121.0898 118.883 120.2592 120.856 119.3219 120.5582 120.1189 119.2194 119.8218 120.9588 114.9688 121.712 123.3189 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 -73.0424 165.9291 51.0508 -2.8606 178.0147 -178.4304 -0.1692 62.1786 -60.3769 -178.0931 -115.6919 121.7527 4.0365 0.2876 -178.7893 178.3419 -0.735 -179.7252 -0.7391 77.5512 -107.5639 0.0022 -179.7886 -0.264 178.7673 0.1644 179.9515 -135.4292 45.5126 -13.6069 167.3349 105.072 -73.9862 -67.8456 112.1973 48.5041 -131.453 170.4692 -9.488 179.9248 0.7292 -0.1172 -179.3128 179.8446 -1.1828 -0.1133 178.8592 0.0664 -179.8204 179.2668 -0.6201 0.3888 -179.9709 -178.5842 1.0562 -4.7074 176.1131 -179.6561 1.1644 -177.2543 4.443 -2.0937 179.6036 -179.7458 0.2175 0.142 -179.8947 179.5211 -0.4421 -0.1214 179.9153 -178.9327 0.5822 0.2598 179.7746 1.5799 -178.0601 179.8399 0.1998 179.1815 -0.8225 -0.3304 179.6656 179.9163 -0.0797 -0.442 179.562 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00153 0.00270 0.00596 0.00745 0.00910 0.01253 0.01501 0.01711 0.01719 0.01740 0.01748 0.01873 0.02027 0.02194 0.02242 0.02307 0.02411 0.02466 0.02550 0.02595 0.02622 0.02687 0.02843 0.02900 0.02946 0.03073 0.03698 0.03909 0.04844 0.05078 0.05462 0.05820 0.06993 0.07204 0.07300 0.09017 0.09052 0.10852 0.11224 0.11298 0.11538 0.11574 0.11612 0.11876 0.12153 0.12491 0.12731 0.12933 0.14162 0.15523 0.15937 0.16151 0.16443 0.16860 0.17788 0.18156 0.18443 0.19120 0.19268 0.19367 0.19520 0.20146 0.20658 0.21289 0.23165 0.23455 0.24665 0.25219 0.25445 0.25650 0.25763 0.27207 0.29266 0.31481 0.32651 0.33079 0.33599 0.33666 0.34443 0.34564 0.35408 0.35816 0.35933 0.36061 0.36164 0.36219 0.36418 0.36665 0.37046 0.37332 0.37498 0.41201 0.41276 0.41987 0.42053 0.44447 0.45756 0.46296 0.46301 0.46424 0.47346 0.50383 0.50748 0.50949 0.51795 0.58538 0.60392 0.82558 Angle between quadratic step and forces= 74.66 degrees. 1 2 0.00078724 0.00000020 0.00000010 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.32894 3.32486 3.31723 3.49167 3.34272 2.56547 2.73879 2.55842 2.39330 2.64651 2.49846 2.49008 2.57662 2.89370 2.06260 2.06366 2.84673 2.06360 2.05843 2.64251 2.63986 2.62825 2.05015 2.63208 2.04570 2.64987 2.65021 2.63115 2.04529 2.62783 2.04568 2.03896 2.62995 2.62103 2.04610 2.62476 2.04330 2.63150 2.04442 2.03917 1.76440 2.10516 1.91336 2.26417 2.17358 1.78706 1.79484 1.96425 1.90119 1.88601 1.92383 1.89291 1.89409 1.98398 1.80393 1.87358 1.94610 1.95012 1.89843 2.10721 1.95965 2.21620 2.10605 2.10599 2.07114 2.11398 2.08982 2.07931 2.11159 2.08607 2.08539 2.14833 2.07737 2.05418 2.07712 2.10967 2.09639 2.07911 2.10726 2.09680 1.92292 2.14549 2.21464 2.09376 2.06507 2.12427 2.11878 2.05981 2.10421 2.08444 2.08533 2.11342 2.07490 2.09892 2.10933 2.08256 2.10414 2.09647 2.08077 2.09128 2.11113 2.00658 2.12427 2.15232 -1.27483 2.89601 0.89100 -0.04993 3.10694 -3.11420 -0.00295 1.08522 -1.05378 -3.10831 -2.01920 2.12499 0.07045 0.00502 -3.12046 3.11265 -0.01283 -3.13680 -0.01290 1.35352 -1.87734 0.00004 -3.13790 -0.00461 3.12008 0.00287 3.14075 -2.36369 0.79435 -0.23748 2.92055 1.83385 -1.29130 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AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2176264 0.1098546 0.0948651 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= 660 RedAO= T EigKep= 1.28D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.92D-07 NBFU= 657 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= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77638421674 -2653.77638421673 0.000000000008 -2653.77638422 2 2.646275775267e+03 -1.174516143708e+04 3.703051075261e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11703 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 770000000 NMat= 114 IRICut= 285 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.64% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.80D-14 1.00D-09 XBig12= 3.94D+02 5.06D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 1.09D+02 1.81D+00. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 1.19D+00 8.29D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 8.45D-03 6.24D-03. 114 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 3.30D-05 4.59D-04. 114 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 6.12D-08 2.01D-05. 67 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 8.84D-11 6.28D-07. 4 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 1.18D-13 2.77D-08. 1 vectors produced by pass 8 Test12= 5.80D-14 1.00D-09 XBig12= 1.36D-16 1.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 756 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.364 17.608 311.307 -24.557 15.357 208.403 466.972 28.823 526.273 -55.732 30.039 337.273 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT106833.700S Wed Jul 21 15:07:01 2021 -3.50464588e-01 -1.34734336e+00 -4.47978366e-01 3.20364344e+02 1.76080336e+01 3.11306962e+02 -2.45571537e+01 1.53565107e+01 2.08403178e+02 -2.0315 -0.4832 -0.0008 0.0003 0.0013 3.0325 9.5459 15.5190 24.7386 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5165 15.5138 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0.000000984 0.000001621 0.000003396 0.000003674 -0.000000211 0.000002012 0.000000689 0.000000758 -0.000000830 -0.000002480 0.000000768 -0.000000290 0.000000015 0.000001377 0.000001694 -0.000003116 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 21-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF16 #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 imibenconazole_cis CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.1099178997 38 38 38 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 -0.0517155601 0.000000 9.508347 0.000000 5.419177 9.657381 0.000000 4.679259 7.001539 8.513983 0.000000 4.141124 7.887450 5.976378 3.898299 0.000000 3.069019 6.566604 5.953673 2.650048 3.005424 0.000000 5.295331 6.991411 6.386754 4.194798 1.357591 3.474977 0.000000 5.307175 8.532007 4.979889 6.016635 2.190850 4.601128 2.264745 0.000000 3.562939 8.072478 6.767569 2.743661 1.449304 2.506369 2.438787 3.606461 0.000000 5.175928 6.054725 8.689196 1.847714 5.160313 2.865644 5.299415 7.069638 4.212780 0.000000 3.391832 7.030778 6.792288 1.768890 2.479304 1.266478 3.043616 4.491292 1.531279 2.792972 0.000000 5.981493 4.548303 8.549268 2.814002 5.353120 3.170964 5.141282 6.988389 4.765946 1.506425 3.364516 0.000000 7.183026 4.018474 9.528664 3.397960 5.878624 4.266301 5.400696 7.457481 5.394277 2.524602 4.208689 1.398354 0.000000 5.876680 4.020428 7.692940 3.822329 5.544154 3.117015 5.310347 6.859374 5.205168 2.523356 3.783993 1.396954 2.404395 0.000000 2.745367 7.011702 4.555144 3.992346 2.938034 1.400475 3.496780 3.914579 2.982408 4.217359 2.361443 4.330539 5.400011 3.915276 0.000000 8.124183 2.727933 9.733252 4.661088 6.516986 5.096529 5.802718 7.785729 6.302369 3.809010 5.197037 2.429027 1.390810 2.787589 6.012237 0.000000 6.989384 2.727178 7.932566 4.983641 6.218846 4.177144 5.722322 7.214740 6.143901 3.808809 4.860074 2.427931 2.785031 1.392837 4.715972 2.423215 0.000000 4.175925 8.736370 5.116411 5.143022 1.353859 3.816393 2.216025 1.317696 2.538028 6.311345 3.575033 6.487675 7.096948 6.482178 3.249965 7.649146 7.082309 0.000000 1.761602 8.354759 4.010099 4.833797 3.491788 2.464140 4.385591 4.216593 3.472951 5.166625 3.202817 5.529991 6.679526 5.127738 1.402253 7.370040 5.990982 3.384039 0.000000 4.033485 6.302477 4.017031 4.888041 3.348701 2.415370 3.440335 3.667266 3.868832 4.950478 3.346397 4.631905 5.530295 3.937487 1.402431 5.819298 4.323892 3.491322 2.400243 0.000000 8.024796 1.759438 8.978004 5.313159 6.661265 5.044186 5.944583 7.660554 6.623847 4.295300 5.459599 2.788876 2.398172 2.399808 5.702797 1.392346 1.390585 7.630950 7.053739 5.270665 0.000000 2.714067 9.001144 2.718655 6.188753 4.262533 3.735113 5.068698 4.289920 4.583960 6.478216 4.506629 6.696836 7.819359 6.111662 2.440247 8.362859 6.782849 3.731347 1.391710 2.786335 7.884143 0.000000 4.539060 7.120225 2.729808 6.223403 4.126467 3.696310 4.250843 3.724364 4.878448 6.302943 4.600520 5.968339 6.851386 5.146509 2.432546 7.019359 5.356518 3.809268 2.777701 1.386988 6.324334 2.420399 0.000000 4.006930 8.442709 1.755401 6.767434 4.519795 4.198356 4.992894 4.038562 5.169108 6.951246 5.060880 6.870046 7.880132 6.108283 2.799806 8.197542 6.501079 3.913939 2.394468 2.398871 7.556384 1.388964 1.392532 0.000000 5.828760 7.453224 5.796206 5.474253 2.088393 4.360821 1.322131 1.363490 3.479206 6.474952 4.165555 6.204385 6.472463 6.157660 3.978282 6.690628 6.388532 2.096129 4.692218 3.583530 6.641048 5.019246 3.971377 4.679965 0.000000 4.488879 8.342276 7.802495 2.668753 2.078022 3.350504 2.731767 4.175116 1.091481 4.403633 2.166076 5.005335 5.405026 5.684290 4.018873 6.360310 6.604880 3.225453 4.556711 4.828519 6.891800 5.667236 5.874671 6.228883 3.872219 0.000000 2.870841 8.998891 6.624865 3.335342 2.067460 2.912340 3.318799 3.920219 1.092044 4.746547 2.143864 5.499241 6.269503 5.877068 3.171465 7.243953 6.908261 2.654177 3.200660 4.259043 7.515729 4.270214 5.104481 5.098882 4.143239 1.772350 0.000000 5.966439 6.535434 9.752275 2.353470 6.059318 3.914469 6.197013 8.046555 5.001747 1.092012 3.697982 2.160509 2.779164 3.309470 5.276837 4.118208 4.495874 7.252738 6.150957 6.042268 4.804305 7.484384 7.392176 8.015072 7.422089 5.022039 5.488004 0.000000 4.485252 6.537527 8.163934 2.408490 5.291653 2.597480 5.624619 7.126255 4.330396 1.089276 2.852969 2.161268 3.428003 2.635412 3.821592 4.585913 4.023933 6.292020 4.582471 4.690171 4.806745 5.875047 5.959620 6.453126 6.711234 4.729253 4.659832 1.773300 0.000000 7.542766 4.868080 10.286049 3.252334 6.090173 4.763946 5.646963 7.816391 5.467634 2.727927 4.427574 2.153462 1.084892 3.390209 6.003668 2.140239 3.869868 7.387193 7.225942 6.275412 3.379112 8.439598 7.629172 8.601604 6.812016 5.268766 6.340835 2.666658 3.778051 0.000000 5.138171 4.870810 7.024150 3.999135 5.493707 2.740631 5.483509 6.760920 5.122043 2.721877 3.672641 2.147967 3.386760 1.082537 3.364340 3.869995 2.143852 6.290810 4.412652 3.525183 3.380111 5.359658 4.653808 5.450804 6.261606 5.761341 5.622783 3.585546 2.384231 4.286902 0.000000 9.079871 2.862645 10.614597 5.360326 7.157652 6.041021 6.323568 8.370099 6.989260 4.680064 6.013289 3.412251 2.156556 3.869883 6.958353 1.082321 3.400771 8.313021 8.330193 6.719933 2.149935 9.314758 7.890762 9.108033 7.183036 6.917752 7.979613 4.851875 5.543535 2.474532 4.952262 0.000000 7.215913 2.862593 7.506460 5.850962 6.670978 4.625324 6.192067 7.408648 6.734167 4.679294 5.491168 3.410630 3.867534 2.157104 4.877775 3.401401 1.082525 7.369828 6.063296 4.277886 2.148769 6.662632 5.082084 6.229344 6.678015 7.311609 7.433214 5.412532 4.707380 4.952352 2.479005 4.290065 0.000000 3.659443 9.593175 4.926029 5.532234 2.141311 4.134263 3.242461 2.146482 2.874309 6.706090 3.939012 7.060978 7.801369 7.039081 3.461712 8.452473 7.753138 1.078971 3.148225 3.938736 8.418265 3.367855 4.103854 3.833459 3.154542 3.618642 2.551877 7.622520 6.545614 8.080189 6.708361 9.173171 8.004534 0.000000 4.881410 5.278701 4.879786 4.725000 3.553298 2.605798 3.253191 3.962346 4.085715 4.665875 3.425808 4.055615 4.773311 3.337684 2.136771 4.894318 3.499002 3.957032 3.375888 1.082752 4.309333 3.868995 2.150189 3.386588 3.494375 4.892937 4.708389 5.739827 4.603404 5.572059 3.198013 5.752408 3.514919 4.612034 0.000000 2.840076 10.059967 2.864799 6.930695 5.006754 4.610594 5.939298 4.955318 5.247636 7.270892 5.292053 7.619491 8.782731 7.068615 3.416424 9.385042 7.794042 4.336889 2.150018 3.867581 8.924532 1.081267 3.402845 2.153808 5.848962 6.301895 4.737981 8.227741 6.594843 9.365806 6.259567 10.346851 7.658949 3.732820 4.950217 0.000000 5.620720 6.896941 2.869110 6.994844 4.799003 4.563641 4.662796 4.053466 5.701890 7.005002 5.440600 6.470088 7.219827 5.554209 3.412672 7.182958 5.494189 4.449224 3.859482 2.149401 6.363565 3.397885 1.081859 2.149768 4.176327 6.633104 6.028657 8.091684 6.741221 8.050355 5.176487 7.986066 5.086614 4.860652 2.487575 4.293841 0.000000 6.828505 7.187103 6.213295 6.205851 3.128987 5.149403 2.100554 2.154047 4.464060 7.087604 5.021113 6.615794 6.719655 6.506326 4.773600 6.724394 6.513727 3.136652 5.580099 4.126698 6.614961 5.808815 4.397715 5.259568 1.079084 4.764922 5.195228 8.021401 7.398815 7.091149 6.719064 7.106043 6.749460 4.166169 3.837373 6.668019 4.341046 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2176264 0.1098546 0.0948651 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= 660 RedAO= T EigKep= 1.28D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.92D-07 NBFU= 657 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= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77638421650 -2653.77638422 1 2.646275775438e+03 -1.174516143957e+04 3.703051077577e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. PT862.600S Wed Jul 21 15:07:58 2021 GINC-DEPAZ07 PAULAPLA 21-Jul-2021 0 Wavefunction imibenconazole_cis CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7763842 RMSD=5.161e-09 Dipole=0.6639631,-0.9537546,0.887891 Quadrupole=-4.4685264,4.8055629,-0.3370365,-1.1236989,-0.0190634,-2.5878517 PG=C01 [X(C17H13Cl3N4S1)] 0 -1.5574014144 -0.5152889347 3.5078583761 0 4.1472898861 1.8534419199 -3.7208536441 0 -4.2188471078 3.3878898618 0.8527910317 0 1.7109289203 -2.7200985352 0.9874812978 0 -1.8720801571 -1.9741066258 -0.3550075268 0 0.3072546212 -0.4738692622 1.0706016634 0 -1.4358631062 -1.7975857772 -1.6284310427 0 -3.5448135031 -1.0077727011 -1.3884424137 0 -1.0070323815 -2.565393994 0.6462681724 0 3.0050033326 -1.4254979076 1.2393310652 0 0.2486111061 -1.7281834325 0.9056034013 0 3.2912969371 -0.6085419447 0.0064743085 0 3.9051563495 -1.1895769981 -1.1075139575 0 2.9496592258 0.74495581 -0.0465127803 0 -0.7980506188 0.3850923682 1.0279912833 0 4.1724487256 -0.4445900632 -2.2511488734 0 3.2141736858 1.50735201 -1.1817566288 0 -3.1314283166 -1.4919123077 -0.2347340383 0 -1.70731219 0.5158365596 2.0874544367 0 -0.9570930636 1.2350705009 -0.0761165728 0 3.8203686932 0.902253217 -2.2772524505 0 -2.750612385 1.4360128498 2.0467531268 0 -2.0018533317 2.1448685814 -0.1430445504 0 -2.8931543324 2.2393753952 0.92269348 0 -2.4734110318 -1.2159388705 -2.2056749385 0 -0.7302993045 -3.571355737 0.3256597333 0 -1.5706753671 -2.6411488888 1.5785388842 0 3.8797175297 -2.0003505324 1.5506339479 0 2.6819098986 -0.8007906282 2.0711209015 0 4.1677129389 -2.2420623087 -1.0893846106 0 2.4571003873 1.2043777228 0.800956021 0 4.6451433528 -0.8990879537 -3.1122011358 0 2.9481320728 2.556040872 -1.2182917251 0 -3.6784883394 -1.5058738813 0.6951633176 0 -0.253918867 1.1430464002 -0.8943029407 0 -3.4405051467 1.5145441824 2.8756186586 0 -2.1298164188 2.7722984682 -1.0150396697 0 -2.4595119792 -0.9359576503 -3.2477109703 Gaussian 16 21-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF16 #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 imibenconazole_cis CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.1099178997 38 38 38 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 -0.0517155601 0.000000 9.508347 0.000000 5.419177 9.657381 0.000000 4.679259 7.001539 8.513983 0.000000 4.141124 7.887450 5.976378 3.898299 0.000000 3.069019 6.566604 5.953673 2.650048 3.005424 0.000000 5.295331 6.991411 6.386754 4.194798 1.357591 3.474977 0.000000 5.307175 8.532007 4.979889 6.016635 2.190850 4.601128 2.264745 0.000000 3.562939 8.072478 6.767569 2.743661 1.449304 2.506369 2.438787 3.606461 0.000000 5.175928 6.054725 8.689196 1.847714 5.160313 2.865644 5.299415 7.069638 4.212780 0.000000 3.391832 7.030778 6.792288 1.768890 2.479304 1.266478 3.043616 4.491292 1.531279 2.792972 0.000000 5.981493 4.548303 8.549268 2.814002 5.353120 3.170964 5.141282 6.988389 4.765946 1.506425 3.364516 0.000000 7.183026 4.018474 9.528664 3.397960 5.878624 4.266301 5.400696 7.457481 5.394277 2.524602 4.208689 1.398354 0.000000 5.876680 4.020428 7.692940 3.822329 5.544154 3.117015 5.310347 6.859374 5.205168 2.523356 3.783993 1.396954 2.404395 0.000000 2.745367 7.011702 4.555144 3.992346 2.938034 1.400475 3.496780 3.914579 2.982408 4.217359 2.361443 4.330539 5.400011 3.915276 0.000000 8.124183 2.727933 9.733252 4.661088 6.516986 5.096529 5.802718 7.785729 6.302369 3.809010 5.197037 2.429027 1.390810 2.787589 6.012237 0.000000 6.989384 2.727178 7.932566 4.983641 6.218846 4.177144 5.722322 7.214740 6.143901 3.808809 4.860074 2.427931 2.785031 1.392837 4.715972 2.423215 0.000000 4.175925 8.736370 5.116411 5.143022 1.353859 3.816393 2.216025 1.317696 2.538028 6.311345 3.575033 6.487675 7.096948 6.482178 3.249965 7.649146 7.082309 0.000000 1.761602 8.354759 4.010099 4.833797 3.491788 2.464140 4.385591 4.216593 3.472951 5.166625 3.202817 5.529991 6.679526 5.127738 1.402253 7.370040 5.990982 3.384039 0.000000 4.033485 6.302477 4.017031 4.888041 3.348701 2.415370 3.440335 3.667266 3.868832 4.950478 3.346397 4.631905 5.530295 3.937487 1.402431 5.819298 4.323892 3.491322 2.400243 0.000000 8.024796 1.759438 8.978004 5.313159 6.661265 5.044186 5.944583 7.660554 6.623847 4.295300 5.459599 2.788876 2.398172 2.399808 5.702797 1.392346 1.390585 7.630950 7.053739 5.270665 0.000000 2.714067 9.001144 2.718655 6.188753 4.262533 3.735113 5.068698 4.289920 4.583960 6.478216 4.506629 6.696836 7.819359 6.111662 2.440247 8.362859 6.782849 3.731347 1.391710 2.786335 7.884143 0.000000 4.539060 7.120225 2.729808 6.223403 4.126467 3.696310 4.250843 3.724364 4.878448 6.302943 4.600520 5.968339 6.851386 5.146509 2.432546 7.019359 5.356518 3.809268 2.777701 1.386988 6.324334 2.420399 0.000000 4.006930 8.442709 1.755401 6.767434 4.519795 4.198356 4.992894 4.038562 5.169108 6.951246 5.060880 6.870046 7.880132 6.108283 2.799806 8.197542 6.501079 3.913939 2.394468 2.398871 7.556384 1.388964 1.392532 0.000000 5.828760 7.453224 5.796206 5.474253 2.088393 4.360821 1.322131 1.363490 3.479206 6.474952 4.165555 6.204385 6.472463 6.157660 3.978282 6.690628 6.388532 2.096129 4.692218 3.583530 6.641048 5.019246 3.971377 4.679965 0.000000 4.488879 8.342276 7.802495 2.668753 2.078022 3.350504 2.731767 4.175116 1.091481 4.403633 2.166076 5.005335 5.405026 5.684290 4.018873 6.360310 6.604880 3.225453 4.556711 4.828519 6.891800 5.667236 5.874671 6.228883 3.872219 0.000000 2.870841 8.998891 6.624865 3.335342 2.067460 2.912340 3.318799 3.920219 1.092044 4.746547 2.143864 5.499241 6.269503 5.877068 3.171465 7.243953 6.908261 2.654177 3.200660 4.259043 7.515729 4.270214 5.104481 5.098882 4.143239 1.772350 0.000000 5.966439 6.535434 9.752275 2.353470 6.059318 3.914469 6.197013 8.046555 5.001747 1.092012 3.697982 2.160509 2.779164 3.309470 5.276837 4.118208 4.495874 7.252738 6.150957 6.042268 4.804305 7.484384 7.392176 8.015072 7.422089 5.022039 5.488004 0.000000 4.485252 6.537527 8.163934 2.408490 5.291653 2.597480 5.624619 7.126255 4.330396 1.089276 2.852969 2.161268 3.428003 2.635412 3.821592 4.585913 4.023933 6.292020 4.582471 4.690171 4.806745 5.875047 5.959620 6.453126 6.711234 4.729253 4.659832 1.773300 0.000000 7.542766 4.868080 10.286049 3.252334 6.090173 4.763946 5.646963 7.816391 5.467634 2.727927 4.427574 2.153462 1.084892 3.390209 6.003668 2.140239 3.869868 7.387193 7.225942 6.275412 3.379112 8.439598 7.629172 8.601604 6.812016 5.268766 6.340835 2.666658 3.778051 0.000000 5.138171 4.870810 7.024150 3.999135 5.493707 2.740631 5.483509 6.760920 5.122043 2.721877 3.672641 2.147967 3.386760 1.082537 3.364340 3.869995 2.143852 6.290810 4.412652 3.525183 3.380111 5.359658 4.653808 5.450804 6.261606 5.761341 5.622783 3.585546 2.384231 4.286902 0.000000 9.079871 2.862645 10.614597 5.360326 7.157652 6.041021 6.323568 8.370099 6.989260 4.680064 6.013289 3.412251 2.156556 3.869883 6.958353 1.082321 3.400771 8.313021 8.330193 6.719933 2.149935 9.314758 7.890762 9.108033 7.183036 6.917752 7.979613 4.851875 5.543535 2.474532 4.952262 0.000000 7.215913 2.862593 7.506460 5.850962 6.670978 4.625324 6.192067 7.408648 6.734167 4.679294 5.491168 3.410630 3.867534 2.157104 4.877775 3.401401 1.082525 7.369828 6.063296 4.277886 2.148769 6.662632 5.082084 6.229344 6.678015 7.311609 7.433214 5.412532 4.707380 4.952352 2.479005 4.290065 0.000000 3.659443 9.593175 4.926029 5.532234 2.141311 4.134263 3.242461 2.146482 2.874309 6.706090 3.939012 7.060978 7.801369 7.039081 3.461712 8.452473 7.753138 1.078971 3.148225 3.938736 8.418265 3.367855 4.103854 3.833459 3.154542 3.618642 2.551877 7.622520 6.545614 8.080189 6.708361 9.173171 8.004534 0.000000 4.881410 5.278701 4.879786 4.725000 3.553298 2.605798 3.253191 3.962346 4.085715 4.665875 3.425808 4.055615 4.773311 3.337684 2.136771 4.894318 3.499002 3.957032 3.375888 1.082752 4.309333 3.868995 2.150189 3.386588 3.494375 4.892937 4.708389 5.739827 4.603404 5.572059 3.198013 5.752408 3.514919 4.612034 0.000000 2.840076 10.059967 2.864799 6.930695 5.006754 4.610594 5.939298 4.955318 5.247636 7.270892 5.292053 7.619491 8.782731 7.068615 3.416424 9.385042 7.794042 4.336889 2.150018 3.867581 8.924532 1.081267 3.402845 2.153808 5.848962 6.301895 4.737981 8.227741 6.594843 9.365806 6.259567 10.346851 7.658949 3.732820 4.950217 0.000000 5.620720 6.896941 2.869110 6.994844 4.799003 4.563641 4.662796 4.053466 5.701890 7.005002 5.440600 6.470088 7.219827 5.554209 3.412672 7.182958 5.494189 4.449224 3.859482 2.149401 6.363565 3.397885 1.081859 2.149768 4.176327 6.633104 6.028657 8.091684 6.741221 8.050355 5.176487 7.986066 5.086614 4.860652 2.487575 4.293841 0.000000 6.828505 7.187103 6.213295 6.205851 3.128987 5.149403 2.100554 2.154047 4.464060 7.087604 5.021113 6.615794 6.719655 6.506326 4.773600 6.724394 6.513727 3.136652 5.580099 4.126698 6.614961 5.808815 4.397715 5.259568 1.079084 4.764922 5.195228 8.021401 7.398815 7.091149 6.719064 7.106043 6.749460 4.166169 3.837373 6.668019 4.341046 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2176264 0.1098546 0.0948651 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= 660 RedAO= T EigKep= 1.28D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.92D-07 NBFU= 657 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= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77638421650 -2653.77638422 1 2.646275775438e+03 -1.174516143957e+04 3.703051077577e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0764 304.15 0.0621 0.000 105 106 0.66840 105 108 -0.10394 -2653.62657786 2 Singlet-A 4.5670 271.48 0.0315 0.000 102 106 -0.18884 102 110 0.12322 105 107 0.56400 105 108 0.31448 3 Singlet-A 4.7482 261.12 0.0493 0.000 104 106 -0.22648 105 106 0.13162 105 107 -0.32606 105 108 0.52764 105 110 -0.10419 4 Singlet-A 4.8104 257.74 0.0328 0.000 104 106 0.63783 105 107 -0.15851 105 108 0.21321 5 Singlet-A 4.9395 251.00 0.0267 0.000 101 107 -0.10415 103 106 0.38256 103 107 -0.23560 103 108 0.16369 104 107 0.10439 104 109 -0.27045 104 110 0.10378 105 109 0.28165 105 110 -0.24250 6 Singlet-A 5.0194 247.01 0.0935 0.000 103 106 -0.31718 104 106 -0.12607 104 108 0.13376 105 109 0.46682 105 110 0.23733 105 111 -0.10804 7 Singlet-A 5.1057 242.84 0.0105 0.000 101 107 0.13767 101 108 -0.10397 103 106 0.25222 104 107 0.24638 104 108 -0.20004 104 109 0.14285 105 110 0.40989 105 111 -0.18956 105 112 -0.17276 8 Singlet-A 5.1411 241.16 0.0029 0.000 103 106 0.12397 103 107 0.34067 103 108 -0.22827 104 108 -0.11093 104 109 0.24696 104 110 -0.10621 105 109 0.38944 105 110 -0.22238 9 Singlet-A 5.1507 240.71 0.0116 0.000 103 106 0.11368 104 108 -0.10154 104 112 0.10050 105 112 0.63091 105 113 0.16155 10 Singlet-A 5.2008 238.39 0.0336 0.000 101 106 -0.10229 101 107 0.13330 103 106 -0.29205 103 107 -0.24495 104 107 0.39643 104 109 0.18727 105 110 -0.21680 105 111 0.19092 PT48545.700S Wed Jul 21 15:58:37 2021 GINC-DEPAZ07 PAULAPLA 21-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7763842 RMSD=5.422e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 -1.5574014144 -0.5152889347 3.5078583761 0 4.1472898861 1.8534419199 -3.7208536441 0 -4.2188471078 3.3878898618 0.8527910317 0 1.7109289203 -2.7200985352 0.9874812978 0 -1.8720801571 -1.9741066258 -0.3550075268 0 0.3072546212 -0.4738692622 1.0706016634 0 -1.4358631062 -1.7975857772 -1.6284310427 0 -3.5448135031 -1.0077727011 -1.3884424137 0 -1.0070323815 -2.565393994 0.6462681724 0 3.0050033326 -1.4254979076 1.2393310652 0 0.2486111061 -1.7281834325 0.9056034013 0 3.2912969371 -0.6085419447 0.0064743085 0 3.9051563495 -1.1895769981 -1.1075139575 0 2.9496592258 0.74495581 -0.0465127803 0 -0.7980506188 0.3850923682 1.0279912833 0 4.1724487256 -0.4445900632 -2.2511488734 0 3.2141736858 1.50735201 -1.1817566288 0 -3.1314283166 -1.4919123077 -0.2347340383 0 -1.70731219 0.5158365596 2.0874544367 0 -0.9570930636 1.2350705009 -0.0761165728 0 3.8203686932 0.902253217 -2.2772524505 0 -2.750612385 1.4360128498 2.0467531268 0 -2.0018533317 2.1448685814 -0.1430445504 0 -2.8931543324 2.2393753952 0.92269348 0 -2.4734110318 -1.2159388705 -2.2056749385 0 -0.7302993045 -3.571355737 0.3256597333 0 -1.5706753671 -2.6411488888 1.5785388842 0 3.8797175297 -2.0003505324 1.5506339479 0 2.6819098986 -0.8007906282 2.0711209015 0 4.1677129389 -2.2420623087 -1.0893846106 0 2.4571003873 1.2043777228 0.800956021 0 4.6451433528 -0.8990879537 -3.1122011358 0 2.9481320728 2.556040872 -1.2182917251 0 -3.6784883394 -1.5058738813 0.6951633176 0 -0.253918867 1.1430464002 -0.8943029407 0 -3.4405051467 1.5145441824 2.8756186586 0 -2.1298164188 2.7722984682 -1.0150396697 0 -2.4595119792 -0.9359576503 -3.2477109703 Gaussian 16 21-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF16 #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 imibenconazole_cis CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1274 A 1124 A 1124 1658 1274 105 105 2742.1099178997 38 38 38 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 -0.0517155601 0.000000 9.508347 0.000000 5.419177 9.657381 0.000000 4.679259 7.001539 8.513983 0.000000 4.141124 7.887450 5.976378 3.898299 0.000000 3.069019 6.566604 5.953673 2.650048 3.005424 0.000000 5.295331 6.991411 6.386754 4.194798 1.357591 3.474977 0.000000 5.307175 8.532007 4.979889 6.016635 2.190850 4.601128 2.264745 0.000000 3.562939 8.072478 6.767569 2.743661 1.449304 2.506369 2.438787 3.606461 0.000000 5.175928 6.054725 8.689196 1.847714 5.160313 2.865644 5.299415 7.069638 4.212780 0.000000 3.391832 7.030778 6.792288 1.768890 2.479304 1.266478 3.043616 4.491292 1.531279 2.792972 0.000000 5.981493 4.548303 8.549268 2.814002 5.353120 3.170964 5.141282 6.988389 4.765946 1.506425 3.364516 0.000000 7.183026 4.018474 9.528664 3.397960 5.878624 4.266301 5.400696 7.457481 5.394277 2.524602 4.208689 1.398354 0.000000 5.876680 4.020428 7.692940 3.822329 5.544154 3.117015 5.310347 6.859374 5.205168 2.523356 3.783993 1.396954 2.404395 0.000000 2.745367 7.011702 4.555144 3.992346 2.938034 1.400475 3.496780 3.914579 2.982408 4.217359 2.361443 4.330539 5.400011 3.915276 0.000000 8.124183 2.727933 9.733252 4.661088 6.516986 5.096529 5.802718 7.785729 6.302369 3.809010 5.197037 2.429027 1.390810 2.787589 6.012237 0.000000 6.989384 2.727178 7.932566 4.983641 6.218846 4.177144 5.722322 7.214740 6.143901 3.808809 4.860074 2.427931 2.785031 1.392837 4.715972 2.423215 0.000000 4.175925 8.736370 5.116411 5.143022 1.353859 3.816393 2.216025 1.317696 2.538028 6.311345 3.575033 6.487675 7.096948 6.482178 3.249965 7.649146 7.082309 0.000000 1.761602 8.354759 4.010099 4.833797 3.491788 2.464140 4.385591 4.216593 3.472951 5.166625 3.202817 5.529991 6.679526 5.127738 1.402253 7.370040 5.990982 3.384039 0.000000 4.033485 6.302477 4.017031 4.888041 3.348701 2.415370 3.440335 3.667266 3.868832 4.950478 3.346397 4.631905 5.530295 3.937487 1.402431 5.819298 4.323892 3.491322 2.400243 0.000000 8.024796 1.759438 8.978004 5.313159 6.661265 5.044186 5.944583 7.660554 6.623847 4.295300 5.459599 2.788876 2.398172 2.399808 5.702797 1.392346 1.390585 7.630950 7.053739 5.270665 0.000000 2.714067 9.001144 2.718655 6.188753 4.262533 3.735113 5.068698 4.289920 4.583960 6.478216 4.506629 6.696836 7.819359 6.111662 2.440247 8.362859 6.782849 3.731347 1.391710 2.786335 7.884143 0.000000 4.539060 7.120225 2.729808 6.223403 4.126467 3.696310 4.250843 3.724364 4.878448 6.302943 4.600520 5.968339 6.851386 5.146509 2.432546 7.019359 5.356518 3.809268 2.777701 1.386988 6.324334 2.420399 0.000000 4.006930 8.442709 1.755401 6.767434 4.519795 4.198356 4.992894 4.038562 5.169108 6.951246 5.060880 6.870046 7.880132 6.108283 2.799806 8.197542 6.501079 3.913939 2.394468 2.398871 7.556384 1.388964 1.392532 0.000000 5.828760 7.453224 5.796206 5.474253 2.088393 4.360821 1.322131 1.363490 3.479206 6.474952 4.165555 6.204385 6.472463 6.157660 3.978282 6.690628 6.388532 2.096129 4.692218 3.583530 6.641048 5.019246 3.971377 4.679965 0.000000 4.488879 8.342276 7.802495 2.668753 2.078022 3.350504 2.731767 4.175116 1.091481 4.403633 2.166076 5.005335 5.405026 5.684290 4.018873 6.360310 6.604880 3.225453 4.556711 4.828519 6.891800 5.667236 5.874671 6.228883 3.872219 0.000000 2.870841 8.998891 6.624865 3.335342 2.067460 2.912340 3.318799 3.920219 1.092044 4.746547 2.143864 5.499241 6.269503 5.877068 3.171465 7.243953 6.908261 2.654177 3.200660 4.259043 7.515729 4.270214 5.104481 5.098882 4.143239 1.772350 0.000000 5.966439 6.535434 9.752275 2.353470 6.059318 3.914469 6.197013 8.046555 5.001747 1.092012 3.697982 2.160509 2.779164 3.309470 5.276837 4.118208 4.495874 7.252738 6.150957 6.042268 4.804305 7.484384 7.392176 8.015072 7.422089 5.022039 5.488004 0.000000 4.485252 6.537527 8.163934 2.408490 5.291653 2.597480 5.624619 7.126255 4.330396 1.089276 2.852969 2.161268 3.428003 2.635412 3.821592 4.585913 4.023933 6.292020 4.582471 4.690171 4.806745 5.875047 5.959620 6.453126 6.711234 4.729253 4.659832 1.773300 0.000000 7.542766 4.868080 10.286049 3.252334 6.090173 4.763946 5.646963 7.816391 5.467634 2.727927 4.427574 2.153462 1.084892 3.390209 6.003668 2.140239 3.869868 7.387193 7.225942 6.275412 3.379112 8.439598 7.629172 8.601604 6.812016 5.268766 6.340835 2.666658 3.778051 0.000000 5.138171 4.870810 7.024150 3.999135 5.493707 2.740631 5.483509 6.760920 5.122043 2.721877 3.672641 2.147967 3.386760 1.082537 3.364340 3.869995 2.143852 6.290810 4.412652 3.525183 3.380111 5.359658 4.653808 5.450804 6.261606 5.761341 5.622783 3.585546 2.384231 4.286902 0.000000 9.079871 2.862645 10.614597 5.360326 7.157652 6.041021 6.323568 8.370099 6.989260 4.680064 6.013289 3.412251 2.156556 3.869883 6.958353 1.082321 3.400771 8.313021 8.330193 6.719933 2.149935 9.314758 7.890762 9.108033 7.183036 6.917752 7.979613 4.851875 5.543535 2.474532 4.952262 0.000000 7.215913 2.862593 7.506460 5.850962 6.670978 4.625324 6.192067 7.408648 6.734167 4.679294 5.491168 3.410630 3.867534 2.157104 4.877775 3.401401 1.082525 7.369828 6.063296 4.277886 2.148769 6.662632 5.082084 6.229344 6.678015 7.311609 7.433214 5.412532 4.707380 4.952352 2.479005 4.290065 0.000000 3.659443 9.593175 4.926029 5.532234 2.141311 4.134263 3.242461 2.146482 2.874309 6.706090 3.939012 7.060978 7.801369 7.039081 3.461712 8.452473 7.753138 1.078971 3.148225 3.938736 8.418265 3.367855 4.103854 3.833459 3.154542 3.618642 2.551877 7.622520 6.545614 8.080189 6.708361 9.173171 8.004534 0.000000 4.881410 5.278701 4.879786 4.725000 3.553298 2.605798 3.253191 3.962346 4.085715 4.665875 3.425808 4.055615 4.773311 3.337684 2.136771 4.894318 3.499002 3.957032 3.375888 1.082752 4.309333 3.868995 2.150189 3.386588 3.494375 4.892937 4.708389 5.739827 4.603404 5.572059 3.198013 5.752408 3.514919 4.612034 0.000000 2.840076 10.059967 2.864799 6.930695 5.006754 4.610594 5.939298 4.955318 5.247636 7.270892 5.292053 7.619491 8.782731 7.068615 3.416424 9.385042 7.794042 4.336889 2.150018 3.867581 8.924532 1.081267 3.402845 2.153808 5.848962 6.301895 4.737981 8.227741 6.594843 9.365806 6.259567 10.346851 7.658949 3.732820 4.950217 0.000000 5.620720 6.896941 2.869110 6.994844 4.799003 4.563641 4.662796 4.053466 5.701890 7.005002 5.440600 6.470088 7.219827 5.554209 3.412672 7.182958 5.494189 4.449224 3.859482 2.149401 6.363565 3.397885 1.081859 2.149768 4.176327 6.633104 6.028657 8.091684 6.741221 8.050355 5.176487 7.986066 5.086614 4.860652 2.487575 4.293841 0.000000 6.828505 7.187103 6.213295 6.205851 3.128987 5.149403 2.100554 2.154047 4.464060 7.087604 5.021113 6.615794 6.719655 6.506326 4.773600 6.724394 6.513727 3.136652 5.580099 4.126698 6.614961 5.808815 4.397715 5.259568 1.079084 4.764922 5.195228 8.021401 7.398815 7.091149 6.719064 7.106043 6.749460 4.166169 3.837373 6.668019 4.341046 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2176264 0.1098546 0.0948651 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= 1124 RedAO= T EigKep= 1.09D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.28D-07 NBFU= 1119 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= 1252 1252 1252 1252 1252 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.78017649497 -2653.86020884147 -0.080032346509 -2653.85976407111 0.000444770364 -2653.86083600744 -0.001071936327 -2653.86087375640 -0.000037748967 -2653.86088362758 -0.000009871173 -2653.86088557787 -0.000001950291 -2653.86088565818 -0.000000080310 -2653.86088569147 -0.000000033289 -2653.86088569310 -0.000000001633 -2653.86088569307 0.000000000032 -2653.86088569324 -0.000000000166 -2653.86088569342 -0.000000000181 -2653.86088569 13 2.645908462795e+03 -1.174538048241e+04 3.703552931586e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827877360 LenY= 2826253010 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. PT50069.500S Wed Jul 21 16:50:48 2021 GINC-DEPAZ07 PAULAPLA 21-Jul-2021 0 Single Point imibenconazole_cis CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8608857 RMSD=4.285e-09 Dipole=0.6881428,-0.9473572,0.8769883 Quadrupole=-4.3323821,4.6854287,-0.3530466,-1.0324083,0.1526219,-2.4427131 PG=C01 [X(C17H13Cl3N4S1)] 0 -1.5574014144 -0.5152889347 3.5078583761 0 4.1472898861 1.8534419199 -3.7208536441 0 -4.2188471078 3.3878898618 0.8527910317 0 1.7109289203 -2.7200985352 0.9874812978 0 -1.8720801571 -1.9741066258 -0.3550075268 0 0.3072546212 -0.4738692622 1.0706016634 0 -1.4358631062 -1.7975857772 -1.6284310427 0 -3.5448135031 -1.0077727011 -1.3884424137 0 -1.0070323815 -2.565393994 0.6462681724 0 3.0050033326 -1.4254979076 1.2393310652 0 0.2486111061 -1.7281834325 0.9056034013 0 3.2912969371 -0.6085419447 0.0064743085 0 3.9051563495 -1.1895769981 -1.1075139575 0 2.9496592258 0.74495581 -0.0465127803 0 -0.7980506188 0.3850923682 1.0279912833 0 4.1724487256 -0.4445900632 -2.2511488734 0 3.2141736858 1.50735201 -1.1817566288 0 -3.1314283166 -1.4919123077 -0.2347340383 0 -1.70731219 0.5158365596 2.0874544367 0 -0.9570930636 1.2350705009 -0.0761165728 0 3.8203686932 0.902253217 -2.2772524505 0 -2.750612385 1.4360128498 2.0467531268 0 -2.0018533317 2.1448685814 -0.1430445504 0 -2.8931543324 2.2393753952 0.92269348 0 -2.4734110318 -1.2159388705 -2.2056749385 0 -0.7302993045 -3.571355737 0.3256597333 0 -1.5706753671 -2.6411488888 1.5785388842 0 3.8797175297 -2.0003505324 1.5506339479 0 2.6819098986 -0.8007906282 2.0711209015 0 4.1677129389 -2.2420623087 -1.0893846106 0 2.4571003873 1.2043777228 0.800956021 0 4.6451433528 -0.8990879537 -3.1122011358 0 2.9481320728 2.556040872 -1.2182917251 0 -3.6784883394 -1.5058738813 0.6951633176 0 -0.253918867 1.1430464002 -0.8943029407 0 -3.4405051467 1.5145441824 2.8756186586 0 -2.1298164188 2.7722984682 -1.0150396697 0 -2.4595119792 -0.9359576503 -3.2477109703