Gaussian 16 GINC-CIBELES2-303 PAULAPLA Optimization imibenconazole_trans CONF110 gas EM64L-G16RevC.01 24-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-2568315/Gau-24041.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568315/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF110 #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_trans CONF110 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 1.7243 1.7277 1.7254 1.8228 1.7504 1.335 1.4365 1.3412 1.2614 1.3906 1.3106 1.3065 1.3486 1.519 1.0916 1.0891 1.4964 1.09 1.0899 1.3898 1.3909 1.3858 1.0836 1.3842 1.0817 1.3953 1.3953 1.385 1.0811 1.3865 1.0812 1.0794 1.3843 1.3835 1.0828 1.3849 1.0807 1.3851 1.0808 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 102.998 120.5048 109.7024 129.6965 123.347 102.6533 102.7446 111.6669 108.1021 109.8513 108.8223 110.4286 107.8577 112.6668 106.9063 105.3103 112.0463 111.3978 108.14 122.6639 111.256 126.062 120.6522 120.6258 118.7195 121.0931 119.9313 118.9756 120.8573 119.5588 119.5837 120.4592 121.4998 117.8695 119.1892 120.5019 120.3087 119.4373 120.3339 120.2287 110.092 123.245 126.6629 119.5488 118.9035 121.5315 121.2597 118.9072 119.833 119.6236 119.6731 120.7031 119.2054 120.0965 120.698 119.5079 120.0632 120.4289 119.3652 120.0103 120.6244 114.8037 121.8602 123.3361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 100.4357 -23.0744 -137.9459 -4.1368 177.3293 177.3063 0.5417 -63.5176 176.8056 59.3524 112.5227 -7.1542 -124.6074 -0.6893 179.3941 -177.0659 3.0175 172.0128 -9.6774 121.1059 -63.7551 -0.2379 179.6874 0.4996 -179.5874 -0.1595 179.9164 -59.2242 122.3026 60.027 -118.4462 178.2355 -0.2377 94.2198 -85.2068 -145.1739 35.3995 -23.8781 156.6953 -179.2761 0.7656 0.1613 -179.797 179.2635 -0.5883 -0.174 179.9741 0.0172 -179.8495 179.9759 0.1092 0.0084 179.8636 179.8602 -0.2845 -5.9622 175.5172 178.7258 0.2053 -175.2078 4.859 0.0526 -179.8806 179.9658 -0.1878 -0.1673 179.6791 -179.9782 0.1754 0.1664 -179.68 -178.9791 0.9851 -0.4492 179.515 -0.0607 179.8723 179.8719 -0.1951 -179.6508 0.4377 0.3852 -179.5263 179.9012 -0.1879 -0.0316 179.8794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2625.0029499548 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= 1.16D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 1.00D-06 NBFU= 657 Berny optimization. local minimum Step number 19 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00448 0.00660 0.01014 0.01319 0.01674 0.01809 0.01933 0.02112 0.02198 0.02205 0.02238 0.02248 0.02254 0.02267 0.02277 0.02278 0.02282 0.02285 0.02286 0.02291 0.02293 0.02296 0.02298 0.02411 0.02614 0.02621 0.02845 0.03270 0.04478 0.05720 0.06169 0.06274 0.06741 0.08136 0.09992 0.11400 0.13691 0.14080 0.15732 0.15934 0.15993 0.15995 0.16001 0.16005 0.16005 0.16011 0.16015 0.17797 0.19161 0.22010 0.22296 0.22478 0.23051 0.23693 0.23824 0.24253 0.24553 0.24756 0.24996 0.25000 0.25172 0.25249 0.25326 0.25783 0.27831 0.28484 0.30222 0.30688 0.31466 0.32848 0.33009 0.33433 0.34652 0.34792 0.34846 0.34962 0.35565 0.35633 0.35846 0.35853 0.35867 0.35905 0.35913 0.36078 0.36260 0.38137 0.41892 0.42974 0.43336 0.43404 0.43577 0.46666 0.47212 0.47551 0.47836 0.47990 0.48024 0.48331 0.48419 0.49135 0.52519 0.53760 0.57138 0.61356 0.68243 0.82831 0.84876 -3.18922145e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 3.31604 3.32554 3.32032 3.49602 3.35000 2.56604 2.74398 2.55566 2.39748 2.65410 2.49998 2.49248 2.57273 2.89195 2.06339 2.05923 2.84136 2.05847 2.06244 2.64432 2.63816 2.62788 2.05079 2.63156 2.04397 2.65197 2.65043 2.63228 2.04539 2.62685 2.04538 2.03985 2.62791 2.62673 2.04693 2.62779 2.04313 2.62891 2.04487 2.03929 1.78333 2.10785 1.91139 2.26219 2.15059 1.78809 1.79421 1.96074 1.87898 1.90585 1.90757 1.91249 1.89700 1.99046 1.86099 1.80419 1.95458 1.94577 1.89926 2.12817 1.96162 2.19316 2.10357 2.10705 2.07256 2.11322 2.09068 2.07928 2.11055 2.08613 2.08618 2.10704 2.11477 2.05797 2.07618 2.11054 2.09646 2.07976 2.10507 2.09833 1.92467 2.14585 2.21267 2.08811 2.07290 2.12183 2.11600 2.06780 2.09930 2.08310 2.08599 2.11410 2.07576 2.09765 2.10977 2.08218 2.10218 2.09882 2.07938 2.09121 2.11258 2.00635 2.12444 2.15239 1.47359 -0.69296 -2.69395 -0.01570 -3.13529 3.09316 0.00944 -1.12310 3.05902 1.00241 1.94765 -0.15341 -2.21001 -0.01175 3.13076 -3.08878 0.05373 3.03807 -0.12856 2.03889 -1.19314 -0.00443 3.13411 0.00834 -3.13421 -0.00232 -3.14081 -1.08654 2.07803 0.99791 -2.12070 3.07492 -0.04370 1.33234 -1.80914 -2.83546 0.30625 -0.70274 2.43897 -3.13998 -0.00210 0.00150 3.13937 3.13984 0.02559 -0.00164 -3.11588 0.00053 -3.13967 -3.13736 0.00562 -0.00026 -3.13413 3.11398 -0.01989 -0.11724 3.05337 3.11193 -0.00065 -3.04775 0.10833 0.00587 -3.12124 3.13831 -0.00250 -0.00466 3.13771 -3.13844 0.00237 -0.00454 3.13627 -3.12037 0.01794 -0.00755 3.13076 -0.00275 -3.14101 3.12410 -0.01416 -3.13564 0.01081 0.00926 -3.12748 3.14071 -0.00577 -0.00421 3.13249 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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3.32030 3.49608 3.34999 2.56603 2.74398 2.55566 2.39748 2.65409 2.49999 2.49248 2.57274 2.89195 2.06339 2.05923 2.84135 2.05846 2.06244 2.64432 2.63816 2.62788 2.05079 2.63156 2.04397 2.65198 2.65043 2.63229 2.04539 2.62685 2.04538 2.03985 2.62790 2.62673 2.04693 2.62780 2.04313 2.62891 2.04487 2.03928 1.78332 2.10784 1.91140 2.26219 2.15061 1.78808 1.79420 1.96075 1.87897 1.90585 1.90757 1.91249 1.89699 1.99044 1.86096 1.80418 1.95459 1.94579 1.89929 2.12818 1.96162 2.19316 2.10358 2.10705 2.07256 2.11322 2.09068 2.07928 2.11055 2.08614 2.08617 2.10704 2.11477 2.05797 2.07618 2.11054 2.09646 2.07976 2.10507 2.09833 1.92467 2.14585 2.21266 2.08810 2.07291 2.12182 2.11601 2.06780 2.09929 2.08310 2.08599 2.11409 2.07578 2.09765 2.10976 2.08218 2.10218 2.09883 2.07938 2.09122 2.11257 2.00637 2.12443 2.15238 1.47362 -0.69291 -2.69391 -0.01563 -3.13529 3.09319 0.00944 -1.12308 3.05905 1.00245 1.94771 -0.15334 -2.20994 -0.01170 3.13075 -3.08876 0.05369 3.03803 -0.12852 2.03885 -1.19320 -0.00448 3.13413 0.00827 -3.13423 -0.00225 -3.14081 -1.08640 2.07810 0.99804 -2.12064 3.07504 -0.04364 1.33225 -1.80921 -2.83558 0.30614 -0.70281 2.43891 -3.13996 -0.00210 0.00150 3.13937 3.13983 0.02558 -0.00163 -3.11589 0.00053 -3.13967 -3.13736 0.00563 -0.00027 -3.13414 3.11398 -0.01988 -0.11724 3.05338 3.11193 -0.00064 -3.04775 0.10834 0.00586 -3.12124 3.13831 -0.00250 -0.00467 3.13770 -3.13843 0.00238 -0.00453 3.13628 -3.12037 0.01795 -0.00756 3.13076 -0.00275 -3.14100 3.12409 -0.01416 -3.13564 0.01081 0.00925 -3.12748 3.14072 -0.00576 -0.00421 3.13249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000523 0.000141 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.670700e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 1.7548 1.7598 1.757 1.85 1.7727 1.3579 1.4521 1.3524 1.2687 1.4045 1.3229 1.319 1.3614 1.5304 1.0919 1.0897 1.5036 1.0893 1.0914 1.3993 1.3961 1.3906 1.0852 1.3926 1.0816 1.4034 1.4025 1.3929 1.0824 1.3901 1.0824 1.0794 1.3906 1.39 1.0832 1.3906 1.0812 1.3912 1.0821 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 38 102.1773 120.7708 109.5145 129.6138 123.2198 102.4501 102.8009 112.3422 107.6577 109.1971 109.2959 109.5773 108.6898 114.0451 106.6266 103.3726 111.9891 111.4843 108.8197 121.9352 112.3924 125.659 120.5259 120.725 118.7492 121.0785 119.7871 119.1341 120.9256 119.5267 119.5293 120.7244 121.1675 117.9131 118.9562 120.9252 120.1186 119.1612 120.6117 120.2256 110.2753 122.9481 126.7766 119.6398 118.7682 121.5717 121.238 118.476 120.2808 119.3526 119.5182 121.1291 118.9324 120.1866 120.8808 119.2999 120.4463 120.2536 119.1399 119.8175 121.0421 114.9553 121.7214 123.3231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 84.4304 -39.7039 -154.3518 -0.8995 -179.6391 177.2248 0.541 -64.3491 175.269 57.4341 111.5924 -8.7896 -126.6245 -0.6733 179.3793 -176.974 3.0785 174.0687 -7.3657 116.82 -68.3621 -0.2539 179.5713 0.4778 -179.5773 -0.1331 -179.9551 -62.254 119.0625 57.1762 -121.5073 176.1797 -2.5037 76.3372 -103.656 -162.4599 17.5468 -40.2642 139.7425 -179.9074 -0.1205 0.0861 179.8729 179.8993 1.4664 -0.0941 -178.527 0.0306 -179.8898 -179.7576 0.322 -0.0146 -179.5727 178.4182 -1.1398 -6.7172 174.9454 178.3002 -0.0371 -174.6231 6.2069 0.3361 -178.8339 179.812 -0.1432 -0.267 179.7778 -179.8196 0.1355 -0.2598 179.6953 -178.7841 1.0281 -0.4327 179.3795 -0.1575 -179.9664 178.9977 -0.8113 -179.6588 0.6196 0.5304 -179.1912 179.9496 -0.3308 -0.2411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0453206103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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5.967578 7.270432 1.079144 5.193654 4.766110 6.322822 6.780910 8.654951 8.099144 10.852567 10.419505 4.165291 4.172747 8.887316 5.772349 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1794130 0.1081992 0.0714589 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= 655 654 654 655 655 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 2615.3829880905 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 -0.0457667357 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2561.9473336370 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 -0.0433578304 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2635.5329988469 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 -0.0464983382 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2621.1305270697 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 -0.0460794697 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2598.4276888059 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 -0.0447444204 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2618.1210511630 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 -0.0459119978 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2617.7334591540 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 -0.0458171147 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2623.0068595429 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 -0.0460365160 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2634.5089993936 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 -0.0464057045 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2636.1326516587 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 -0.0464992090 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2638.3925496341 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 -0.0466202649 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2642.6115571373 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 -0.0467426933 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2640.0941073027 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 -0.0466587347 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2639.0371636109 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 -0.0466198558 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2640.6858955326 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 -0.0466751455 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2639.8295416569 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 -0.0466488527 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2639.8128889503 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 -0.0466496146 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2640.0844227092 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 -0.0466584089 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= 1.12D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.44D-07 NBFU= 658 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= 659 659 659 659 659 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.14954451191 -2653.31806853844 -0.168524026531 -2653.67877399975 -0.360705461309 -2653.73010714588 -0.051333146137 -2653.76829023542 -0.038183089537 -2653.76973137788 -0.001441142462 -2653.77000926401 -0.000277886131 -2653.77003276601 -0.000023501994 -2653.77003490227 -0.000002136267 -2653.77003550917 -0.000000606895 -2653.77003554387 -0.000000034703 -2653.77003554751 -0.000000003638 -2653.77003554791 -0.000000000400 -2653.77003554799 -0.000000000080 -2653.77003554780 0.000000000192 -2653.77003554786 -0.000000000058 -2653.77003555 16 2.647030043315e+03 -1.151127760795e+04 3.585519899743e+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. 1.90862224e-02 3.81240368e-01 1.40103794e-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 -0.013021496 -0.005197762 0.005595581 -0.012061421 -0.006918423 0.004646181 0.010687404 -0.009892464 -0.002210018 -0.002640374 0.009951913 0.004707131 -0.003920446 -0.007226839 0.008226599 -0.005294163 -0.003071291 -0.006338759 0.006184284 -0.009810355 -0.015682347 0.003349083 0.015223134 0.003040186 -0.000973390 -0.007242937 0.005827243 -0.002193017 0.000079354 -0.007235051 0.001148083 0.001589994 0.003414656 0.001518183 0.000800655 -0.002377326 -0.000797848 0.005380127 -0.000555512 0.004779115 -0.003766136 -0.000904334 0.001516602 -0.000007884 -0.000202312 -0.003956790 0.003851145 0.000377690 0.001394304 -0.005320404 0.000676761 -0.007992424 0.000631316 0.014766236 0.005520854 0.000122944 -0.002324386 0.002674477 0.005075991 -0.002250538 0.005116546 0.002825078 -0.001844981 -0.000726732 -0.005306758 0.001035361 0.004079355 0.003127131 -0.002027437 -0.004800534 0.004214344 0.001054533 0.009742714 0.010539035 -0.010362432 -0.000172301 0.000642451 0.000758641 0.000455759 -0.000287849 -0.001040460 0.000849203 -0.000735125 0.000788566 -0.000378834 0.001031500 0.000300633 0.000121248 0.001217161 -0.000302945 0.000904661 -0.000155627 0.000037166 -0.001185885 0.000105676 0.000315141 -0.000483170 -0.001113585 0.000269051 -0.000304174 -0.000504191 0.000037422 -0.000594755 0.000671857 0.000447867 -0.000110022 -0.000541742 0.000184147 0.001154395 -0.000186475 -0.000368016 0.000411508 0.000205038 -0.000479939 0.015682347 0.004918268 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77458785568 -2653.77469065062 -0.000102794942 -2653.77469093022 -0.000000279601 -2653.77469152495 -0.000000594725 -2653.77469157673 -0.000000051782 -2653.77469159102 -0.000000014295 -2653.77469159323 -0.000000002204 -2653.77469159323 -0.000000000005 -2653.77469159334 -0.000000000114 -2653.77469159346 -0.000000000113 -2653.77469159310 0.000000000354 -2653.77469159 11 2.646278009779e+03 -1.154100146920e+04 3.600911003526e+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) PT199804.100S Sat Jul 24 04:03:08 2021 -2.27280373e-02 5.61274481e-01 9.24764722e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7746916 4.206E-9 4.352E-6 -4.722431,-4.5090009,9.2314319,-8.3445086,-0.1106174,-1.4723645 C01 [X(C17H13Cl3N4S1)] -0.0304437 0.5387202 0.1815248 0.000004619 0.000001804 -0.000000980 0.000004411 0.000003254 -0.000000006 -0.000004189 0.000004484 0.000000573 0.000011612 0.000003111 0.000009152 0.000004006 0.000002524 -0.000008355 0.000005186 -0.000000835 -0.000000323 -0.000009440 -0.000006563 -0.000000313 -0.000001572 0.000009096 -0.000002817 0.000005615 0.000000528 -0.000000598 -0.000011771 -0.000008346 -0.000014132 -0.000011943 0.000002754 -0.000000719 0.000004961 -0.000000568 -0.000002856 -0.000004312 -0.000000361 0.000002629 0.000002645 0.000001871 0.000000443 -0.000000874 0.000002299 -0.000001125 0.000004191 0.000004777 0.000000553 -0.000000441 0.000001104 0.000000182 0.000002473 -0.000000839 0.000003317 -0.000006364 -0.000010186 0.000004407 -0.000002972 0.000001793 -0.000001347 -0.000007886 -0.000011725 0.000003846 -0.000002548 0.000007614 -0.000000046 -0.000000079 -0.000000845 -0.000000664 0.000012121 -0.000007919 -0.000002525 0.000002718 0.000000306 0.000006366 -0.000000520 0.000000816 -0.000001084 0.000000662 -0.000000056 0.000000541 0.000000645 -0.000000437 0.000002709 0.000000997 0.000000805 0.000002935 -0.000000185 -0.000000307 0.000001013 -0.000002256 -0.000000039 0.000001045 -0.000000702 -0.000000397 0.000000852 0.000000776 -0.000000994 0.000000586 0.000000542 0.000001144 -0.000001308 0.000000650 -0.000000783 -0.000000472 0.000000569 -0.000000727 0.000000152 0.000000104 0.000001558 -0.000000824 -0.000001448 0.000000284 -0.000000806 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-CIBELES2-303 PAULAPLA Optimization imibenconazole_trans CONF110 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_trans CONF110 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_trans/gas/CONF110/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 1.7548 1.7598 1.757 1.85 1.7727 1.3579 1.4521 1.3524 1.2687 1.4045 1.3229 1.319 1.3614 1.5304 1.0919 1.0897 1.5036 1.0893 1.0914 1.3993 1.3961 1.3906 1.0852 1.3926 1.0816 1.4034 1.4025 1.3929 1.0824 1.3901 1.0824 1.0794 1.3906 1.39 1.0832 1.3906 1.0812 1.3912 1.0821 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 38 102.1773 120.7708 109.5145 129.6138 123.2198 102.4501 102.8009 112.3422 107.6577 109.1971 109.2959 109.5773 108.6898 114.0451 106.6266 103.3726 111.9891 111.4843 108.8197 121.9352 112.3924 125.659 120.5259 120.725 118.7492 121.0785 119.7871 119.1341 120.9256 119.5267 119.5293 120.7244 121.1675 117.9131 118.9562 120.9252 120.1186 119.1612 120.6117 120.2256 110.2753 122.9481 126.7766 119.6398 118.7682 121.5717 121.238 118.476 120.2808 119.3526 119.5182 121.1291 118.9324 120.1866 120.8808 119.2999 120.4463 120.2536 119.1399 119.8175 121.0421 114.9553 121.7214 123.3231 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 84.4304 -39.7039 -154.3518 -0.8995 -179.6391 177.2248 0.541 -64.3491 175.269 57.4341 111.5924 -8.7896 -126.6245 -0.6733 179.3793 -176.974 3.0785 174.0687 -7.3657 116.82 -68.3621 -0.2539 179.5713 0.4778 -179.5773 -0.1331 -179.9551 -62.254 119.0625 57.1762 -121.5073 176.1797 -2.5037 76.3372 -103.656 -162.4599 17.5468 -40.2642 139.7425 -179.9074 -0.1205 0.0861 179.8729 179.8993 1.4664 -0.0941 -178.527 0.0306 -179.8898 -179.7576 0.322 -0.0146 -179.5727 178.4182 -1.1398 -6.7172 174.9454 178.3002 -0.0371 -174.6231 6.2069 0.3361 -178.8339 179.812 -0.1432 -0.267 179.7778 -179.8196 0.1355 -0.2598 179.6953 -178.7841 1.0281 -0.4327 179.3795 -0.1575 -179.9664 178.9977 -0.8113 -179.6588 0.6196 0.5304 -179.1912 179.9496 -0.3308 -0.2411 179.4786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00143 0.00216 0.00430 0.00650 0.00739 0.01144 0.01595 0.01658 0.01723 0.01737 0.01745 0.01861 0.02017 0.02164 0.02215 0.02263 0.02336 0.02437 0.02518 0.02558 0.02623 0.02692 0.02829 0.02936 0.02947 0.02966 0.03286 0.03696 0.04991 0.05000 0.05624 0.05895 0.06532 0.07201 0.07841 0.08827 0.09099 0.10874 0.11287 0.11307 0.11574 0.11637 0.11723 0.11885 0.12434 0.12598 0.12761 0.13371 0.15236 0.15899 0.15935 0.16134 0.16629 0.17356 0.18084 0.18156 0.18433 0.18845 0.19333 0.19379 0.19685 0.20558 0.20619 0.21253 0.22296 0.23051 0.23860 0.25436 0.25614 0.25799 0.26094 0.29149 0.29358 0.31147 0.31494 0.32350 0.33601 0.33787 0.34457 0.34580 0.34810 0.35324 0.35766 0.35982 0.36160 0.36172 0.36298 0.36456 0.36726 0.36992 0.37509 0.39720 0.41201 0.41233 0.41714 0.42283 0.45166 0.45958 0.46367 0.46451 0.46462 0.46868 0.50611 0.50641 0.50997 0.60185 0.74834 0.84804 Angle between quadratic step and forces= 72.92 degrees. 1 2 0.00018613 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 3.31604 3.32554 3.32032 3.49602 3.35000 2.56604 2.74398 2.55566 2.39748 2.65410 2.49998 2.49248 2.57273 2.89195 2.06339 2.05923 2.84136 2.05847 2.06244 2.64432 2.63816 2.62788 2.05079 2.63156 2.04397 2.65197 2.65043 2.63228 2.04539 2.62685 2.04538 2.03985 2.62791 2.62673 2.04693 2.62779 2.04313 2.62891 2.04487 2.03929 1.78333 2.10785 1.91139 2.26219 2.15059 1.78809 1.79421 1.96074 1.87898 1.90585 1.90757 1.91249 1.89700 1.99046 1.86099 1.80419 1.95458 1.94577 1.89926 2.12817 1.96162 2.19316 2.10357 2.10705 2.07256 2.11322 2.09068 2.07928 2.11055 2.08613 2.08618 2.10704 2.11477 2.05797 2.07618 2.11054 2.09646 2.07976 2.10507 2.09833 1.92467 2.14585 2.21267 2.08811 2.07290 2.12183 2.11600 2.06780 2.09930 2.08310 2.08599 2.11410 2.07576 2.09765 2.10977 2.08218 2.10218 2.09882 2.07938 2.09121 2.11258 2.00635 2.12444 2.15239 1.47359 -0.69296 -2.69395 -0.01570 -3.13529 3.09316 0.00944 -1.12310 3.05902 1.00241 1.94765 -0.15341 -2.21001 -0.01175 3.13076 -3.08878 0.05373 3.03807 -0.12856 2.03889 -1.19314 -0.00443 3.13411 0.00834 -3.13421 -0.00232 -3.14081 -1.08654 2.07803 0.99791 -2.12070 3.07492 -0.04370 1.33234 -1.80914 -2.83546 0.30625 -0.70274 2.43897 -3.13998 -0.00210 0.00150 3.13937 3.13984 0.02559 -0.00164 -3.11588 0.00053 -3.13967 -3.13736 0.00562 -0.00026 -3.13413 3.11398 -0.01989 -0.11724 3.05337 3.11193 -0.00065 -3.04775 0.10833 0.00587 -3.12124 3.13831 -0.00250 -0.00466 3.13771 -3.13844 0.00237 -0.00454 3.13627 -3.12037 0.01794 -0.00755 3.13076 -0.00275 -3.14101 3.12410 -0.01416 -3.13564 0.01081 0.00926 -3.12748 3.14071 -0.00577 -0.00421 3.13249 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00004 0.00006 0.00004 0.00004 0.00000 0.00013 -0.00000 0.00019 0.00021 0.00020 0.00035 0.00037 0.00037 0.00003 -0.00000 -0.00011 -0.00015 -0.00006 -0.00001 -0.00006 -0.00007 -0.00002 0.00003 -0.00004 -0.00001 0.00004 -0.00001 0.00013 0.00009 0.00011 0.00007 0.00010 0.00006 0.00000 0.00003 -0.00005 -0.00003 0.00005 0.00007 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -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 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 3.31602 3.32550 3.32028 3.49612 3.34997 2.56602 2.74398 2.55566 2.39749 2.65409 2.50000 2.49249 2.57273 2.89196 2.06339 2.05923 2.84134 2.05846 2.06244 2.64433 2.63816 2.62787 2.05079 2.63157 2.04397 2.65199 2.65043 2.63230 2.04540 2.62685 2.04538 2.03985 2.62790 2.62674 2.04693 2.62781 2.04313 2.62891 2.04487 2.03928 1.78331 2.10784 1.91140 2.26220 2.15061 1.78808 1.79420 1.96075 1.87898 1.90586 1.90755 1.91249 1.89700 1.99044 1.86095 1.80415 1.95460 1.94580 1.89930 2.12819 1.96162 2.19314 2.10358 2.10705 2.07256 2.11322 2.09068 2.07928 2.11055 2.08614 2.08617 2.10706 2.11475 2.05797 2.07619 2.11054 2.09646 2.07977 2.10506 2.09833 1.92467 2.14585 2.21267 2.08810 2.07292 2.12181 2.11601 2.06780 2.09929 2.08310 2.08600 2.11408 2.07579 2.09764 2.10975 2.08218 2.10217 2.09883 2.07939 2.09123 2.11256 2.00636 2.12443 2.15239 1.47363 -0.69291 -2.69391 -0.01566 -3.13529 3.09328 0.00944 -1.12292 3.05923 1.00262 1.94800 -0.15303 -2.20965 -0.01172 3.13075 -3.08889 0.05358 3.03802 -0.12857 2.03883 -1.19322 -0.00445 3.13414 0.00830 -3.13422 -0.00228 -3.14082 -1.08641 2.07812 0.99802 -2.12063 3.07502 -0.04364 1.33234 -1.80911 -2.83551 0.30622 -0.70270 2.43903 -3.13995 -0.00209 0.00150 3.13936 3.13982 0.02557 -0.00164 -3.11589 0.00053 -3.13966 -3.13735 0.00564 -0.00027 -3.13414 3.11399 -0.01989 -0.11724 3.05337 3.11193 -0.00064 -3.04775 0.10834 0.00586 -3.12124 3.13831 -0.00250 -0.00468 3.13770 -3.13843 0.00237 -0.00453 3.13628 -3.12037 0.01795 -0.00755 3.13077 -0.00275 -3.14100 3.12410 -0.01416 -3.13564 0.01081 0.00925 -3.12749 3.14071 -0.00577 -0.00421 3.13249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000773 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.939239e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 1.7548 1.7598 1.757 1.85 1.7727 1.3579 1.4521 1.3524 1.2687 1.4045 1.3229 1.319 1.3614 1.5304 1.0919 1.0897 1.5036 1.0893 1.0914 1.3993 1.3961 1.3906 1.0852 1.3926 1.0816 1.4034 1.4025 1.3929 1.0824 1.3901 1.0824 1.0794 1.3906 1.39 1.0832 1.3906 1.0812 1.3912 1.0821 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 38 102.1773 120.7708 109.5145 129.6138 123.2198 102.4501 102.8009 112.3422 107.6577 109.1971 109.2959 109.5773 108.6898 114.0451 106.6266 103.3726 111.9891 111.4843 108.8197 121.9352 112.3924 125.659 120.5259 120.725 118.7492 121.0785 119.7871 119.1341 120.9256 119.5267 119.5293 120.7244 121.1675 117.9131 118.9562 120.9252 120.1186 119.1612 120.6117 120.2256 110.2753 122.9481 126.7766 119.6398 118.7682 121.5717 121.238 118.476 120.2808 119.3526 119.5182 121.1291 118.9324 120.1866 120.8808 119.2999 120.4463 120.2536 119.1399 119.8175 121.0421 114.9553 121.7214 123.3231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 84.4304 -39.7039 -154.3518 -0.8995 -179.6391 177.2248 0.541 -64.3491 175.269 57.4341 111.5924 -8.7896 -126.6245 -0.6733 179.3793 -176.974 3.0785 174.0687 -7.3657 116.82 -68.3621 -0.2539 179.5713 0.4778 -179.5773 -0.1331 -179.9551 -62.254 119.0625 57.1762 -121.5073 176.1797 -2.5037 76.3372 -103.656 -162.4599 17.5468 -40.2642 139.7425 -179.9074 -0.1205 0.0861 179.8729 179.8993 1.4664 -0.0941 -178.527 0.0306 -179.8898 -179.7576 0.322 -0.0146 -179.5727 178.4182 -1.1398 -6.7172 174.9454 178.3002 -0.0371 -174.6231 6.2069 0.3361 -178.8339 179.812 -0.1432 -0.267 179.7778 -179.8196 0.1355 -0.2598 179.6953 -178.7841 1.0281 -0.4327 179.3795 -0.1575 -179.9664 178.9977 -0.8113 -179.6588 0.6196 0.5304 -179.1912 179.9496 -0.3308 -0.2411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2640.0844227092 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 -0.0466584089 0.000000 5.737485 0.000000 5.420991 10.998984 0.000000 5.038227 7.007722 8.516762 0.000000 5.868884 9.611991 7.408479 3.169434 0.000000 3.009797 6.976258 5.956266 2.670494 3.489222 0.000000 6.359577 10.376901 7.062232 3.845594 1.357890 3.748949 0.000000 8.049902 11.389607 9.155059 4.535987 2.192009 5.509725 2.263504 0.000000 4.491725 8.403508 6.726862 2.748011 1.452054 2.493041 2.443322 3.609435 0.000000 4.961274 6.050784 8.760391 1.850012 4.782385 2.927086 5.152401 6.149095 4.234404 0.000000 3.833661 7.323659 6.788380 1.772744 2.477880 1.268694 3.062635 4.468643 1.530352 2.819353 0.000000 4.453946 4.547208 8.993253 2.819594 5.773075 3.419679 6.315265 7.337626 4.919627 1.503584 3.531661 0.000000 5.373414 4.017966 10.230756 3.486404 6.556097 4.642003 7.263363 7.959430 5.733976 2.521147 4.525748 1.399313 0.000000 3.515887 4.020764 8.193511 3.751892 6.295447 3.297305 6.760261 8.096444 5.246564 2.520844 3.848025 1.396055 2.405460 0.000000 2.735761 7.723954 4.555226 4.001991 3.920863 1.404487 3.967488 5.993985 2.935189 4.290824 2.352566 4.671072 5.907747 4.248323 0.000000 5.529125 2.727702 10.710719 4.728510 7.661001 5.524981 8.435025 9.175110 6.687907 3.805340 5.542747 2.429174 1.390616 2.788829 6.646142 0.000000 3.731488 2.727584 8.769328 4.929320 7.438134 4.446282 8.003426 9.296057 6.272159 3.805227 5.000660 2.426197 2.784950 1.392561 5.214516 2.423753 0.000000 7.015392 10.289672 8.675446 3.685590 1.352395 4.690882 2.213531 1.318965 2.538040 5.445993 3.544252 6.464515 7.033809 7.185877 5.246736 8.166921 8.299975 0.000000 1.754775 7.315498 4.011466 4.997953 5.073113 2.440496 5.256450 7.215259 3.895779 5.122504 3.416153 5.116053 6.271432 4.364223 1.403363 6.738372 4.996363 6.362556 0.000000 4.026509 9.093659 4.020255 4.726449 3.854370 2.445137 3.462862 5.681393 3.316656 5.145210 3.100060 5.796442 7.071696 5.479816 1.402548 7.920476 6.527458 5.197799 2.404038 0.000000 4.792031 1.759799 10.028445 5.318286 8.040472 5.427951 8.749531 9.771109 6.911683 4.290992 5.728280 2.787412 2.397856 2.399579 6.334090 1.392943 1.390069 8.728966 6.167817 7.668125 0.000000 2.713281 8.354307 2.720355 6.314987 5.954154 3.718613 5.977347 8.022156 4.898336 6.457768 4.657174 6.467971 7.631834 5.626270 2.438607 8.033439 6.143347 7.259974 1.390628 2.788558 7.354083 0.000000 4.535252 9.956735 2.730075 6.099095 4.949470 3.718168 4.469058 6.666484 4.448423 6.472649 4.427051 7.019223 8.304193 6.532110 2.433373 9.052524 7.447381 6.257679 2.780842 1.390005 8.657084 2.421595 0.000000 4.005746 9.616118 1.757035 6.768402 5.890544 4.199750 5.635327 7.770363 5.117282 7.023767 5.051606 7.293890 8.536110 6.581143 2.798201 9.089962 7.269842 7.203917 2.395527 2.400018 8.507713 1.390569 1.391159 0.000000 7.640496 11.380021 8.208422 4.549742 2.090117 4.974318 1.322935 1.361432 3.483959 5.933126 4.166127 7.198269 8.029378 7.806932 5.285174 9.266888 9.074365 2.094966 6.578173 4.733472 9.723798 7.280451 5.655811 6.870224 0.000000 4.683149 8.146857 7.434333 2.916203 2.064597 3.186834 3.317180 3.918043 1.091899 4.532494 2.153734 5.011859 5.589395 5.420356 3.723746 6.442010 6.294953 2.650368 4.442637 4.295509 6.747296 5.476362 5.357829 5.862453 4.141598 0.000000 4.160210 8.741636 5.760546 3.702424 2.082423 2.635471 2.720865 4.197271 1.089698 4.974173 2.155688 5.546176 6.455194 5.623064 2.513840 7.301219 6.571516 3.250668 3.309688 2.743594 7.339254 4.096823 3.651989 4.229587 3.877971 1.772637 0.000000 4.770529 6.539378 8.049232 2.400489 4.779442 2.528691 4.888910 6.214443 4.270234 1.089294 2.781840 2.161907 3.416255 2.652933 3.745611 4.577832 4.036208 5.626714 4.652664 4.461136 4.807784 5.900137 5.744977 6.348127 5.759749 4.802684 4.850265 0.000000 6.046234 6.529821 9.731163 2.355346 5.295525 3.930053 5.602800 6.324193 4.984925 1.091396 3.685100 2.157299 2.729352 3.343388 5.285904 4.082547 4.519615 5.762680 6.185990 6.015123 4.798955 7.504119 7.359640 8.002080 6.184194 5.249841 5.819616 1.773339 0.000000 6.238175 4.867968 10.943710 3.414088 6.513424 5.146416 7.254411 7.657065 5.882061 2.725148 4.791541 2.155132 1.085231 3.391509 6.492864 2.140328 3.870161 6.793912 7.012096 7.560647 3.379378 8.395379 8.859848 9.215801 7.860423 5.674195 6.732033 3.757633 2.575134 0.000000 3.057153 4.870726 7.257332 3.870795 6.021180 2.711146 6.314732 7.895485 4.986259 2.720256 3.565225 2.146447 3.386816 1.081625 3.462299 3.870247 2.143335 7.056205 3.587582 4.627349 3.379167 4.788007 5.610567 5.664348 7.437922 5.353268 5.214336 2.419051 3.644383 4.287225 0.000000 6.466660 2.861797 11.720943 5.462411 8.389656 6.510377 9.237480 9.785507 7.461564 4.676976 6.414965 3.413010 2.156946 3.871170 7.650714 1.082375 3.401157 8.767331 7.735275 8.925595 2.150562 9.026994 10.070880 10.104005 9.994044 7.104524 8.123264 5.531192 4.800887 2.475300 4.952575 0.000000 3.506498 2.864714 8.386835 5.763867 8.020595 4.826161 8.525019 9.979886 6.785653 4.675026 5.565075 3.408075 3.867289 2.155410 5.330199 3.402330 1.082366 8.979707 4.856283 6.630584 2.149097 5.829175 7.379414 7.021148 9.670888 6.860072 6.925841 4.724442 5.449496 4.952483 2.476908 4.291013 0.000000 7.180494 10.065038 9.304377 3.816577 2.140585 5.126044 3.240993 2.147008 2.873722 5.657606 3.899128 6.513587 6.887113 7.302207 5.774851 7.940386 8.306273 1.079441 6.763193 5.927782 8.581486 7.721623 6.997581 7.816029 3.153469 2.548705 3.651779 6.022105 5.954331 6.577482 7.315665 8.434887 9.030854 0.000000 4.876982 9.580748 4.880177 4.428051 3.304171 2.660154 2.623209 4.884198 3.164662 4.969404 3.003546 5.875738 7.133929 5.792273 2.142228 8.130486 6.974258 4.588756 3.382452 1.083189 8.045695 3.871589 2.150306 3.385967 3.822700 4.241089 2.829653 4.276551 5.700959 7.486644 5.001004 9.110324 7.211651 5.440914 0.000000 2.843665 8.302468 2.866046 7.127958 6.895696 4.586177 7.005013 8.993923 5.757276 7.194956 5.523631 7.013017 8.097661 6.037843 3.414862 8.328490 6.326044 8.170558 2.148202 3.869689 7.509859 1.081176 3.403573 2.155441 8.306454 6.209364 4.949119 6.691292 8.263023 8.931301 5.262797 9.290069 5.855325 8.554819 4.952653 0.000000 5.617248 11.004582 2.871231 6.795612 5.312342 4.592655 4.604696 6.759902 5.077461 7.226611 5.185823 7.904894 9.204588 7.488710 3.413459 10.019868 8.458513 6.546332 3.862927 2.151143 9.670810 3.400153 1.082098 2.150152 5.640508 6.032480 4.295456 6.454434 8.037434 9.703222 6.552528 11.038080 8.406870 7.377666 2.484559 4.295836 0.000000 8.422842 12.232663 8.494466 5.395515 3.130630 5.698465 2.101423 2.152270 4.469028 6.606822 5.027657 7.947508 8.831570 8.536275 5.917300 10.104106 9.846200 3.135872 7.235702 5.172125 10.549084 7.836161 5.967578 7.270432 1.079144 5.193654 4.766110 6.322822 6.780910 8.654951 8.099144 10.852567 10.419505 4.165291 4.172747 8.887316 5.772349 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1794130 0.1081992 0.0714589 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= 1.12D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.44D-07 NBFU= 658 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= 659 659 659 659 659 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77469159323 -2653.77469159346 -0.000000000231 -2653.77469159 2 2.646278010043e+03 -1.154100146971e+04 3.600911003773e+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. 11738 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= 740000000 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 72.66% of shell-pairs survive, threshold= 0.20 IRatSp=73. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 4.01D+02 7.05D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 1.17D+02 2.08D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 1.22D+00 8.53D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 6.32D-03 6.23D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 2.16D-05 3.29D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 5.08D-08 1.48D-05. 69 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 7.91D-11 4.74D-07. 6 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.02D-13 2.46D-08. 2 vectors produced by pass 8 Test12= 5.81D-14 1.00D-09 XBig12= 1.60D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 761 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.857 -7.238 336.514 -31.567 -7.535 186.125 486.749 -11.579 523.370 -68.072 -11.388 322.034 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT115083.600S Sat Jul 24 06:03:07 2021 -2.27281895e-02 5.61274360e-01 9.24767057e-02 3.55856885e+02 -7.23800230e+00 3.36514003e+02 -3.15670064e+01 -7.53526252e+00 1.86124952e+02 -1.8996 -0.2357 -0.0027 -0.0020 0.0011 1.6832 11.4156 18.9609 27.8965 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 11.4060 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0 0 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_trans/gas/CONF #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_trans CONF110 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 2640.0844227092 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 -0.0466584089 0.000000 5.737485 0.000000 5.420991 10.998984 0.000000 5.038227 7.007722 8.516762 0.000000 5.868884 9.611991 7.408479 3.169434 0.000000 3.009797 6.976258 5.956266 2.670494 3.489222 0.000000 6.359577 10.376901 7.062232 3.845594 1.357890 3.748949 0.000000 8.049902 11.389607 9.155059 4.535987 2.192009 5.509725 2.263504 0.000000 4.491725 8.403508 6.726862 2.748011 1.452054 2.493041 2.443322 3.609435 0.000000 4.961274 6.050784 8.760391 1.850012 4.782385 2.927086 5.152401 6.149095 4.234404 0.000000 3.833661 7.323659 6.788380 1.772744 2.477880 1.268694 3.062635 4.468643 1.530352 2.819353 0.000000 4.453946 4.547208 8.993253 2.819594 5.773075 3.419679 6.315265 7.337626 4.919627 1.503584 3.531661 0.000000 5.373414 4.017966 10.230756 3.486404 6.556097 4.642003 7.263363 7.959430 5.733976 2.521147 4.525748 1.399313 0.000000 3.515887 4.020764 8.193511 3.751892 6.295447 3.297305 6.760261 8.096444 5.246564 2.520844 3.848025 1.396055 2.405460 0.000000 2.735761 7.723954 4.555226 4.001991 3.920863 1.404487 3.967488 5.993985 2.935189 4.290824 2.352566 4.671072 5.907747 4.248323 0.000000 5.529125 2.727702 10.710719 4.728510 7.661001 5.524981 8.435025 9.175110 6.687907 3.805340 5.542747 2.429174 1.390616 2.788829 6.646142 0.000000 3.731488 2.727584 8.769328 4.929320 7.438134 4.446282 8.003426 9.296057 6.272159 3.805227 5.000660 2.426197 2.784950 1.392561 5.214516 2.423753 0.000000 7.015392 10.289672 8.675446 3.685590 1.352395 4.690882 2.213531 1.318965 2.538040 5.445993 3.544252 6.464515 7.033809 7.185877 5.246736 8.166921 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2.652933 3.745611 4.577832 4.036208 5.626714 4.652664 4.461136 4.807784 5.900137 5.744977 6.348127 5.759749 4.802684 4.850265 0.000000 6.046234 6.529821 9.731163 2.355346 5.295525 3.930053 5.602800 6.324193 4.984925 1.091396 3.685100 2.157299 2.729352 3.343388 5.285904 4.082547 4.519615 5.762680 6.185990 6.015123 4.798955 7.504119 7.359640 8.002080 6.184194 5.249841 5.819616 1.773339 0.000000 6.238175 4.867968 10.943710 3.414088 6.513424 5.146416 7.254411 7.657065 5.882061 2.725148 4.791541 2.155132 1.085231 3.391509 6.492864 2.140328 3.870161 6.793912 7.012096 7.560647 3.379378 8.395379 8.859848 9.215801 7.860423 5.674195 6.732033 3.757633 2.575134 0.000000 3.057153 4.870726 7.257332 3.870795 6.021180 2.711146 6.314732 7.895485 4.986259 2.720256 3.565225 2.146447 3.386816 1.081625 3.462299 3.870247 2.143335 7.056205 3.587582 4.627349 3.379167 4.788007 5.610567 5.664348 7.437922 5.353268 5.214336 2.419051 3.644383 4.287225 0.000000 6.466660 2.861797 11.720943 5.462411 8.389656 6.510377 9.237480 9.785507 7.461564 4.676976 6.414965 3.413010 2.156946 3.871170 7.650714 1.082375 3.401157 8.767331 7.735275 8.925595 2.150562 9.026994 10.070880 10.104005 9.994044 7.104524 8.123264 5.531192 4.800887 2.475300 4.952575 0.000000 3.506498 2.864714 8.386835 5.763867 8.020595 4.826161 8.525019 9.979886 6.785653 4.675026 5.565075 3.408075 3.867289 2.155410 5.330199 3.402330 1.082366 8.979707 4.856283 6.630584 2.149097 5.829175 7.379414 7.021148 9.670888 6.860072 6.925841 4.724442 5.449496 4.952483 2.476908 4.291013 0.000000 7.180494 10.065038 9.304377 3.816577 2.140585 5.126044 3.240993 2.147008 2.873722 5.657606 3.899128 6.513587 6.887113 7.302207 5.774851 7.940386 8.306273 1.079441 6.763193 5.927782 8.581486 7.721623 6.997581 7.816029 3.153469 2.548705 3.651779 6.022105 5.954331 6.577482 7.315665 8.434887 9.030854 0.000000 4.876982 9.580748 4.880177 4.428051 3.304171 2.660154 2.623209 4.884198 3.164662 4.969404 3.003546 5.875738 7.133929 5.792273 2.142228 8.130486 6.974258 4.588756 3.382452 1.083189 8.045695 3.871589 2.150306 3.385967 3.822700 4.241089 2.829653 4.276551 5.700959 7.486644 5.001004 9.110324 7.211651 5.440914 0.000000 2.843665 8.302468 2.866046 7.127958 6.895696 4.586177 7.005013 8.993923 5.757276 7.194956 5.523631 7.013017 8.097661 6.037843 3.414862 8.328490 6.326044 8.170558 2.148202 3.869689 7.509859 1.081176 3.403573 2.155441 8.306454 6.209364 4.949119 6.691292 8.263023 8.931301 5.262797 9.290069 5.855325 8.554819 4.952653 0.000000 5.617248 11.004582 2.871231 6.795612 5.312342 4.592655 4.604696 6.759902 5.077461 7.226611 5.185823 7.904894 9.204588 7.488710 3.413459 10.019868 8.458513 6.546332 3.862927 2.151143 9.670810 3.400153 1.082098 2.150152 5.640508 6.032480 4.295456 6.454434 8.037434 9.703222 6.552528 11.038080 8.406870 7.377666 2.484559 4.295836 0.000000 8.422842 12.232663 8.494466 5.395515 3.130630 5.698465 2.101423 2.152270 4.469028 6.606822 5.027657 7.947508 8.831570 8.536275 5.917300 10.104106 9.846200 3.135872 7.235702 5.172125 10.549084 7.836161 5.967578 7.270432 1.079144 5.193654 4.766110 6.322822 6.780910 8.654951 8.099144 10.852567 10.419505 4.165291 4.172747 8.887316 5.772349 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1794130 0.1081992 0.0714589 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= 1.12D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.44D-07 NBFU= 658 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= 659 659 659 659 659 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77469159343 -2653.77469159 1 2.646278009941e+03 -1.154100146841e+04 3.600911002577e+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. PT733.400S Sat Jul 24 06:03:53 2021 GINC-CIBELES2-303 PAULAPLA 24-Jul-2021 0 Wavefunction imibenconazole_trans CONF110 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7746916 RMSD=4.581e-09 Dipole=-0.0304438,0.5387201,0.181525 Quadrupole=-4.7224298,-4.5090001,9.2314299,-8.3445066,-0.1106176,-1.4723635 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.4500713199 -2.4298267803 0.6292507706 0 -6.1459876593 -1.7498129621 0.7426290382 0 4.470381137 -4.0973087938 -0.9185864222 0 -0.66473316 2.5914095097 0.2759340396 0 2.3689627308 2.6872091172 1.1885261792 0 0.4372704379 0.2551341148 -0.40151968 0 3.1725478396 2.7699460277 0.0970725175 0 3.2237348965 4.7039644279 1.2719788097 0 1.5733049881 1.4981993777 1.4368128126 0 -1.788152174 2.0303575608 -1.0826299829 0 0.5146998619 1.2703344591 0.3554197784 0 -2.8710534527 1.0892352064 -0.6327653418 0 -3.9910085293 1.5707553677 0.0541949855 0 -2.7792902672 -0.2795681111 -0.8914682248 0 1.4197146217 -0.747525602 -0.4469231324 0 -4.9983506275 0.7104366475 0.4771920682 0 -3.7787635023 -1.1552195365 -0.4749178045 0 2.4091730887 3.8554059404 1.8687260008 0 1.1173525206 -2.0651757681 -0.070355425 0 2.6959328313 -0.4901937594 -0.9686400792 0 -4.8797163988 -0.651032449 0.2077158757 0 2.0450053299 -3.0922599693 -0.2060139932 0 3.6326085499 -1.506503473 -1.1165173844 0 3.2972748844 -2.8020152205 -0.7363542322 0 3.6623875228 3.9948860728 0.1957401215 0 1.0806511895 1.6251404397 2.402950299 0 2.23160842 0.6315599054 1.4917215702 0 -1.153528475 1.5857815654 -1.8482450386 0 -2.2037949883 2.9630890961 -1.4678549243 0 -4.0785717465 2.631489927 0.2660914626 0 -1.907773675 -0.6686252478 -1.400394441 0 -5.8644368541 1.0858189677 1.0068326075 0 -3.6991201598 -2.2164758513 -0.6721692466 0 1.8408413198 4.0300364908 2.769667334 0 2.9456698559 0.5271107416 -1.2443595853 0 1.791683784 -4.0976160868 0.1006277454 0 4.6138001429 -1.2934371059 -1.5200042971 0 4.3589991529 4.3874841336 -0.5289325941 Gaussian 16 24-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=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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_trans/gas/CONF #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_trans CONF110 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 2640.0844227092 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 -0.0466584089 0.000000 5.737485 0.000000 5.420991 10.998984 0.000000 5.038227 7.007722 8.516762 0.000000 5.868884 9.611991 7.408479 3.169434 0.000000 3.009797 6.976258 5.956266 2.670494 3.489222 0.000000 6.359577 10.376901 7.062232 3.845594 1.357890 3.748949 0.000000 8.049902 11.389607 9.155059 4.535987 2.192009 5.509725 2.263504 0.000000 4.491725 8.403508 6.726862 2.748011 1.452054 2.493041 2.443322 3.609435 0.000000 4.961274 6.050784 8.760391 1.850012 4.782385 2.927086 5.152401 6.149095 4.234404 0.000000 3.833661 7.323659 6.788380 1.772744 2.477880 1.268694 3.062635 4.468643 1.530352 2.819353 0.000000 4.453946 4.547208 8.993253 2.819594 5.773075 3.419679 6.315265 7.337626 4.919627 1.503584 3.531661 0.000000 5.373414 4.017966 10.230756 3.486404 6.556097 4.642003 7.263363 7.959430 5.733976 2.521147 4.525748 1.399313 0.000000 3.515887 4.020764 8.193511 3.751892 6.295447 3.297305 6.760261 8.096444 5.246564 2.520844 3.848025 1.396055 2.405460 0.000000 2.735761 7.723954 4.555226 4.001991 3.920863 1.404487 3.967488 5.993985 2.935189 4.290824 2.352566 4.671072 5.907747 4.248323 0.000000 5.529125 2.727702 10.710719 4.728510 7.661001 5.524981 8.435025 9.175110 6.687907 3.805340 5.542747 2.429174 1.390616 2.788829 6.646142 0.000000 3.731488 2.727584 8.769328 4.929320 7.438134 4.446282 8.003426 9.296057 6.272159 3.805227 5.000660 2.426197 2.784950 1.392561 5.214516 2.423753 0.000000 7.015392 10.289672 8.675446 3.685590 1.352395 4.690882 2.213531 1.318965 2.538040 5.445993 3.544252 6.464515 7.033809 7.185877 5.246736 8.166921 8.299975 0.000000 1.754775 7.315498 4.011466 4.997953 5.073113 2.440496 5.256450 7.215259 3.895779 5.122504 3.416153 5.116053 6.271432 4.364223 1.403363 6.738372 4.996363 6.362556 0.000000 4.026509 9.093659 4.020255 4.726449 3.854370 2.445137 3.462862 5.681393 3.316656 5.145210 3.100060 5.796442 7.071696 5.479816 1.402548 7.920476 6.527458 5.197799 2.404038 0.000000 4.792031 1.759799 10.028445 5.318286 8.040472 5.427951 8.749531 9.771109 6.911683 4.290992 5.728280 2.787412 2.397856 2.399579 6.334090 1.392943 1.390069 8.728966 6.167817 7.668125 0.000000 2.713281 8.354307 2.720355 6.314987 5.954154 3.718613 5.977347 8.022156 4.898336 6.457768 4.657174 6.467971 7.631834 5.626270 2.438607 8.033439 6.143347 7.259974 1.390628 2.788558 7.354083 0.000000 4.535252 9.956735 2.730075 6.099095 4.949470 3.718168 4.469058 6.666484 4.448423 6.472649 4.427051 7.019223 8.304193 6.532110 2.433373 9.052524 7.447381 6.257679 2.780842 1.390005 8.657084 2.421595 0.000000 4.005746 9.616118 1.757035 6.768402 5.890544 4.199750 5.635327 7.770363 5.117282 7.023767 5.051606 7.293890 8.536110 6.581143 2.798201 9.089962 7.269842 7.203917 2.395527 2.400018 8.507713 1.390569 1.391159 0.000000 7.640496 11.380021 8.208422 4.549742 2.090117 4.974318 1.322935 1.361432 3.483959 5.933126 4.166127 7.198269 8.029378 7.806932 5.285174 9.266888 9.074365 2.094966 6.578173 4.733472 9.723798 7.280451 5.655811 6.870224 0.000000 4.683149 8.146857 7.434333 2.916203 2.064597 3.186834 3.317180 3.918043 1.091899 4.532494 2.153734 5.011859 5.589395 5.420356 3.723746 6.442010 6.294953 2.650368 4.442637 4.295509 6.747296 5.476362 5.357829 5.862453 4.141598 0.000000 4.160210 8.741636 5.760546 3.702424 2.082423 2.635471 2.720865 4.197271 1.089698 4.974173 2.155688 5.546176 6.455194 5.623064 2.513840 7.301219 6.571516 3.250668 3.309688 2.743594 7.339254 4.096823 3.651989 4.229587 3.877971 1.772637 0.000000 4.770529 6.539378 8.049232 2.400489 4.779442 2.528691 4.888910 6.214443 4.270234 1.089294 2.781840 2.161907 3.416255 2.652933 3.745611 4.577832 4.036208 5.626714 4.652664 4.461136 4.807784 5.900137 5.744977 6.348127 5.759749 4.802684 4.850265 0.000000 6.046234 6.529821 9.731163 2.355346 5.295525 3.930053 5.602800 6.324193 4.984925 1.091396 3.685100 2.157299 2.729352 3.343388 5.285904 4.082547 4.519615 5.762680 6.185990 6.015123 4.798955 7.504119 7.359640 8.002080 6.184194 5.249841 5.819616 1.773339 0.000000 6.238175 4.867968 10.943710 3.414088 6.513424 5.146416 7.254411 7.657065 5.882061 2.725148 4.791541 2.155132 1.085231 3.391509 6.492864 2.140328 3.870161 6.793912 7.012096 7.560647 3.379378 8.395379 8.859848 9.215801 7.860423 5.674195 6.732033 3.757633 2.575134 0.000000 3.057153 4.870726 7.257332 3.870795 6.021180 2.711146 6.314732 7.895485 4.986259 2.720256 3.565225 2.146447 3.386816 1.081625 3.462299 3.870247 2.143335 7.056205 3.587582 4.627349 3.379167 4.788007 5.610567 5.664348 7.437922 5.353268 5.214336 2.419051 3.644383 4.287225 0.000000 6.466660 2.861797 11.720943 5.462411 8.389656 6.510377 9.237480 9.785507 7.461564 4.676976 6.414965 3.413010 2.156946 3.871170 7.650714 1.082375 3.401157 8.767331 7.735275 8.925595 2.150562 9.026994 10.070880 10.104005 9.994044 7.104524 8.123264 5.531192 4.800887 2.475300 4.952575 0.000000 3.506498 2.864714 8.386835 5.763867 8.020595 4.826161 8.525019 9.979886 6.785653 4.675026 5.565075 3.408075 3.867289 2.155410 5.330199 3.402330 1.082366 8.979707 4.856283 6.630584 2.149097 5.829175 7.379414 7.021148 9.670888 6.860072 6.925841 4.724442 5.449496 4.952483 2.476908 4.291013 0.000000 7.180494 10.065038 9.304377 3.816577 2.140585 5.126044 3.240993 2.147008 2.873722 5.657606 3.899128 6.513587 6.887113 7.302207 5.774851 7.940386 8.306273 1.079441 6.763193 5.927782 8.581486 7.721623 6.997581 7.816029 3.153469 2.548705 3.651779 6.022105 5.954331 6.577482 7.315665 8.434887 9.030854 0.000000 4.876982 9.580748 4.880177 4.428051 3.304171 2.660154 2.623209 4.884198 3.164662 4.969404 3.003546 5.875738 7.133929 5.792273 2.142228 8.130486 6.974258 4.588756 3.382452 1.083189 8.045695 3.871589 2.150306 3.385967 3.822700 4.241089 2.829653 4.276551 5.700959 7.486644 5.001004 9.110324 7.211651 5.440914 0.000000 2.843665 8.302468 2.866046 7.127958 6.895696 4.586177 7.005013 8.993923 5.757276 7.194956 5.523631 7.013017 8.097661 6.037843 3.414862 8.328490 6.326044 8.170558 2.148202 3.869689 7.509859 1.081176 3.403573 2.155441 8.306454 6.209364 4.949119 6.691292 8.263023 8.931301 5.262797 9.290069 5.855325 8.554819 4.952653 0.000000 5.617248 11.004582 2.871231 6.795612 5.312342 4.592655 4.604696 6.759902 5.077461 7.226611 5.185823 7.904894 9.204588 7.488710 3.413459 10.019868 8.458513 6.546332 3.862927 2.151143 9.670810 3.400153 1.082098 2.150152 5.640508 6.032480 4.295456 6.454434 8.037434 9.703222 6.552528 11.038080 8.406870 7.377666 2.484559 4.295836 0.000000 8.422842 12.232663 8.494466 5.395515 3.130630 5.698465 2.101423 2.152270 4.469028 6.606822 5.027657 7.947508 8.831570 8.536275 5.917300 10.104106 9.846200 3.135872 7.235702 5.172125 10.549084 7.836161 5.967578 7.270432 1.079144 5.193654 4.766110 6.322822 6.780910 8.654951 8.099144 10.852567 10.419505 4.165291 4.172747 8.887316 5.772349 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1794130 0.1081992 0.0714589 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= 1.12D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.44D-07 NBFU= 658 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= 659 659 659 659 659 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77469159343 -2653.77469159 1 2.646278009941e+03 -1.154100146841e+04 3.600911002577e+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 4.0815 303.77 0.0951 0.000 104 106 0.10191 105 106 0.66538 105 110 -0.11798 -2653.62469868 2 Singlet-A 4.6342 267.54 0.0452 0.000 101 106 -0.13438 102 106 0.24755 102 110 0.13292 104 107 0.11064 105 107 0.59217 3 Singlet-A 4.6544 266.38 0.0601 0.000 104 106 0.66203 105 106 -0.13999 4 Singlet-A 4.8340 256.48 0.0325 0.000 103 106 -0.18618 104 106 0.13278 105 107 -0.10923 105 108 0.62143 5 Singlet-A 4.9423 250.87 0.0786 0.000 101 108 -0.11049 103 106 0.54067 103 108 0.13504 104 109 -0.26872 105 108 0.12416 105 109 0.20979 105 110 -0.10025 6 Singlet-A 5.0170 247.13 0.0457 0.000 101 108 -0.19103 102 106 -0.12426 102 108 -0.12735 103 106 -0.26848 103 108 0.19145 104 108 -0.26377 104 109 -0.27117 105 108 -0.23001 105 109 0.29813 7 Singlet-A 5.1632 240.13 0.0559 0.000 102 106 -0.25073 103 108 0.39668 104 107 -0.13965 104 108 0.38015 105 110 0.10972 8 Singlet-A 5.1873 239.02 0.0479 0.000 102 106 0.46780 103 106 -0.14529 103 108 0.18638 104 107 0.24736 104 108 0.19943 105 107 -0.23265 105 109 0.19748 9 Singlet-A 5.2042 238.24 0.0216 0.000 101 106 0.10321 103 108 -0.22775 104 107 -0.21977 104 109 0.22248 105 107 0.10044 105 109 0.48148 105 110 -0.21983 105 112 0.12110 10 Singlet-A 5.2315 237.00 0.0068 0.000 102 106 -0.26801 103 106 0.11960 103 107 0.17569 103 108 -0.14668 104 107 0.46200 104 109 0.15809 105 109 0.21187 105 110 0.17059 105 111 -0.10524 PT50170.600S Sat Jul 24 06:56:10 2021 GINC-CIBELES2-303 PAULAPLA 24-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF110 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7746916 RMSD=2.704e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.4500713199 -2.4298267803 0.6292507706 0 -6.1459876593 -1.7498129621 0.7426290382 0 4.470381137 -4.0973087938 -0.9185864222 0 -0.66473316 2.5914095097 0.2759340396 0 2.3689627308 2.6872091172 1.1885261792 0 0.4372704379 0.2551341148 -0.40151968 0 3.1725478396 2.7699460277 0.0970725175 0 3.2237348965 4.7039644279 1.2719788097 0 1.5733049881 1.4981993777 1.4368128126 0 -1.788152174 2.0303575608 -1.0826299829 0 0.5146998619 1.2703344591 0.3554197784 0 -2.8710534527 1.0892352064 -0.6327653418 0 -3.9910085293 1.5707553677 0.0541949855 0 -2.7792902672 -0.2795681111 -0.8914682248 0 1.4197146217 -0.747525602 -0.4469231324 0 -4.9983506275 0.7104366475 0.4771920682 0 -3.7787635023 -1.1552195365 -0.4749178045 0 2.4091730887 3.8554059404 1.8687260008 0 1.1173525206 -2.0651757681 -0.070355425 0 2.6959328313 -0.4901937594 -0.9686400792 0 -4.8797163988 -0.651032449 0.2077158757 0 2.0450053299 -3.0922599693 -0.2060139932 0 3.6326085499 -1.506503473 -1.1165173844 0 3.2972748844 -2.8020152205 -0.7363542322 0 3.6623875228 3.9948860728 0.1957401215 0 1.0806511895 1.6251404397 2.402950299 0 2.23160842 0.6315599054 1.4917215702 0 -1.153528475 1.5857815654 -1.8482450386 0 -2.2037949883 2.9630890961 -1.4678549243 0 -4.0785717465 2.631489927 0.2660914626 0 -1.907773675 -0.6686252478 -1.400394441 0 -5.8644368541 1.0858189677 1.0068326075 0 -3.6991201598 -2.2164758513 -0.6721692466 0 1.8408413198 4.0300364908 2.769667334 0 2.9456698559 0.5271107416 -1.2443595853 0 1.791683784 -4.0976160868 0.1006277454 0 4.6138001429 -1.2934371059 -1.5200042971 0 4.3589991529 4.3874841336 -0.5289325941 Gaussian 16 24-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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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_trans/gas/CONF #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_trans CONF110 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 2640.0844227092 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 -0.0466584089 0.000000 5.737485 0.000000 5.420991 10.998984 0.000000 5.038227 7.007722 8.516762 0.000000 5.868884 9.611991 7.408479 3.169434 0.000000 3.009797 6.976258 5.956266 2.670494 3.489222 0.000000 6.359577 10.376901 7.062232 3.845594 1.357890 3.748949 0.000000 8.049902 11.389607 9.155059 4.535987 2.192009 5.509725 2.263504 0.000000 4.491725 8.403508 6.726862 2.748011 1.452054 2.493041 2.443322 3.609435 0.000000 4.961274 6.050784 8.760391 1.850012 4.782385 2.927086 5.152401 6.149095 4.234404 0.000000 3.833661 7.323659 6.788380 1.772744 2.477880 1.268694 3.062635 4.468643 1.530352 2.819353 0.000000 4.453946 4.547208 8.993253 2.819594 5.773075 3.419679 6.315265 7.337626 4.919627 1.503584 3.531661 0.000000 5.373414 4.017966 10.230756 3.486404 6.556097 4.642003 7.263363 7.959430 5.733976 2.521147 4.525748 1.399313 0.000000 3.515887 4.020764 8.193511 3.751892 6.295447 3.297305 6.760261 8.096444 5.246564 2.520844 3.848025 1.396055 2.405460 0.000000 2.735761 7.723954 4.555226 4.001991 3.920863 1.404487 3.967488 5.993985 2.935189 4.290824 2.352566 4.671072 5.907747 4.248323 0.000000 5.529125 2.727702 10.710719 4.728510 7.661001 5.524981 8.435025 9.175110 6.687907 3.805340 5.542747 2.429174 1.390616 2.788829 6.646142 0.000000 3.731488 2.727584 8.769328 4.929320 7.438134 4.446282 8.003426 9.296057 6.272159 3.805227 5.000660 2.426197 2.784950 1.392561 5.214516 2.423753 0.000000 7.015392 10.289672 8.675446 3.685590 1.352395 4.690882 2.213531 1.318965 2.538040 5.445993 3.544252 6.464515 7.033809 7.185877 5.246736 8.166921 8.299975 0.000000 1.754775 7.315498 4.011466 4.997953 5.073113 2.440496 5.256450 7.215259 3.895779 5.122504 3.416153 5.116053 6.271432 4.364223 1.403363 6.738372 4.996363 6.362556 0.000000 4.026509 9.093659 4.020255 4.726449 3.854370 2.445137 3.462862 5.681393 3.316656 5.145210 3.100060 5.796442 7.071696 5.479816 1.402548 7.920476 6.527458 5.197799 2.404038 0.000000 4.792031 1.759799 10.028445 5.318286 8.040472 5.427951 8.749531 9.771109 6.911683 4.290992 5.728280 2.787412 2.397856 2.399579 6.334090 1.392943 1.390069 8.728966 6.167817 7.668125 0.000000 2.713281 8.354307 2.720355 6.314987 5.954154 3.718613 5.977347 8.022156 4.898336 6.457768 4.657174 6.467971 7.631834 5.626270 2.438607 8.033439 6.143347 7.259974 1.390628 2.788558 7.354083 0.000000 4.535252 9.956735 2.730075 6.099095 4.949470 3.718168 4.469058 6.666484 4.448423 6.472649 4.427051 7.019223 8.304193 6.532110 2.433373 9.052524 7.447381 6.257679 2.780842 1.390005 8.657084 2.421595 0.000000 4.005746 9.616118 1.757035 6.768402 5.890544 4.199750 5.635327 7.770363 5.117282 7.023767 5.051606 7.293890 8.536110 6.581143 2.798201 9.089962 7.269842 7.203917 2.395527 2.400018 8.507713 1.390569 1.391159 0.000000 7.640496 11.380021 8.208422 4.549742 2.090117 4.974318 1.322935 1.361432 3.483959 5.933126 4.166127 7.198269 8.029378 7.806932 5.285174 9.266888 9.074365 2.094966 6.578173 4.733472 9.723798 7.280451 5.655811 6.870224 0.000000 4.683149 8.146857 7.434333 2.916203 2.064597 3.186834 3.317180 3.918043 1.091899 4.532494 2.153734 5.011859 5.589395 5.420356 3.723746 6.442010 6.294953 2.650368 4.442637 4.295509 6.747296 5.476362 5.357829 5.862453 4.141598 0.000000 4.160210 8.741636 5.760546 3.702424 2.082423 2.635471 2.720865 4.197271 1.089698 4.974173 2.155688 5.546176 6.455194 5.623064 2.513840 7.301219 6.571516 3.250668 3.309688 2.743594 7.339254 4.096823 3.651989 4.229587 3.877971 1.772637 0.000000 4.770529 6.539378 8.049232 2.400489 4.779442 2.528691 4.888910 6.214443 4.270234 1.089294 2.781840 2.161907 3.416255 2.652933 3.745611 4.577832 4.036208 5.626714 4.652664 4.461136 4.807784 5.900137 5.744977 6.348127 5.759749 4.802684 4.850265 0.000000 6.046234 6.529821 9.731163 2.355346 5.295525 3.930053 5.602800 6.324193 4.984925 1.091396 3.685100 2.157299 2.729352 3.343388 5.285904 4.082547 4.519615 5.762680 6.185990 6.015123 4.798955 7.504119 7.359640 8.002080 6.184194 5.249841 5.819616 1.773339 0.000000 6.238175 4.867968 10.943710 3.414088 6.513424 5.146416 7.254411 7.657065 5.882061 2.725148 4.791541 2.155132 1.085231 3.391509 6.492864 2.140328 3.870161 6.793912 7.012096 7.560647 3.379378 8.395379 8.859848 9.215801 7.860423 5.674195 6.732033 3.757633 2.575134 0.000000 3.057153 4.870726 7.257332 3.870795 6.021180 2.711146 6.314732 7.895485 4.986259 2.720256 3.565225 2.146447 3.386816 1.081625 3.462299 3.870247 2.143335 7.056205 3.587582 4.627349 3.379167 4.788007 5.610567 5.664348 7.437922 5.353268 5.214336 2.419051 3.644383 4.287225 0.000000 6.466660 2.861797 11.720943 5.462411 8.389656 6.510377 9.237480 9.785507 7.461564 4.676976 6.414965 3.413010 2.156946 3.871170 7.650714 1.082375 3.401157 8.767331 7.735275 8.925595 2.150562 9.026994 10.070880 10.104005 9.994044 7.104524 8.123264 5.531192 4.800887 2.475300 4.952575 0.000000 3.506498 2.864714 8.386835 5.763867 8.020595 4.826161 8.525019 9.979886 6.785653 4.675026 5.565075 3.408075 3.867289 2.155410 5.330199 3.402330 1.082366 8.979707 4.856283 6.630584 2.149097 5.829175 7.379414 7.021148 9.670888 6.860072 6.925841 4.724442 5.449496 4.952483 2.476908 4.291013 0.000000 7.180494 10.065038 9.304377 3.816577 2.140585 5.126044 3.240993 2.147008 2.873722 5.657606 3.899128 6.513587 6.887113 7.302207 5.774851 7.940386 8.306273 1.079441 6.763193 5.927782 8.581486 7.721623 6.997581 7.816029 3.153469 2.548705 3.651779 6.022105 5.954331 6.577482 7.315665 8.434887 9.030854 0.000000 4.876982 9.580748 4.880177 4.428051 3.304171 2.660154 2.623209 4.884198 3.164662 4.969404 3.003546 5.875738 7.133929 5.792273 2.142228 8.130486 6.974258 4.588756 3.382452 1.083189 8.045695 3.871589 2.150306 3.385967 3.822700 4.241089 2.829653 4.276551 5.700959 7.486644 5.001004 9.110324 7.211651 5.440914 0.000000 2.843665 8.302468 2.866046 7.127958 6.895696 4.586177 7.005013 8.993923 5.757276 7.194956 5.523631 7.013017 8.097661 6.037843 3.414862 8.328490 6.326044 8.170558 2.148202 3.869689 7.509859 1.081176 3.403573 2.155441 8.306454 6.209364 4.949119 6.691292 8.263023 8.931301 5.262797 9.290069 5.855325 8.554819 4.952653 0.000000 5.617248 11.004582 2.871231 6.795612 5.312342 4.592655 4.604696 6.759902 5.077461 7.226611 5.185823 7.904894 9.204588 7.488710 3.413459 10.019868 8.458513 6.546332 3.862927 2.151143 9.670810 3.400153 1.082098 2.150152 5.640508 6.032480 4.295456 6.454434 8.037434 9.703222 6.552528 11.038080 8.406870 7.377666 2.484559 4.295836 0.000000 8.422842 12.232663 8.494466 5.395515 3.130630 5.698465 2.101423 2.152270 4.469028 6.606822 5.027657 7.947508 8.831570 8.536275 5.917300 10.104106 9.846200 3.135872 7.235702 5.172125 10.549084 7.836161 5.967578 7.270432 1.079144 5.193654 4.766110 6.322822 6.780910 8.654951 8.099144 10.852567 10.419505 4.165291 4.172747 8.887316 5.772349 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1794130 0.1081992 0.0714589 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= 1.10D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.81D-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= 1218 1216 1216 1216 1218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77853711283 -2653.85813689009 -0.079599777253 -2653.85779993025 0.000336959841 -2653.85874360543 -0.000943675186 -2653.85878377751 -0.000040172074 -2653.85879248740 -0.000008709897 -2653.85879430430 -0.000001816900 -2653.85879436292 -0.000000058621 -2653.85879438905 -0.000000026130 -2653.85879438941 -0.000000000358 -2653.85879438946 -0.000000000052 -2653.85879438951 -0.000000000048 -2653.85879438981 -0.000000000302 -2653.85879439 13 2.645897158061e+03 -1.154119886857e+04 3.601405151821e+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. PT48319.300S Sat Jul 24 07:46:31 2021 GINC-CIBELES2-303 PAULAPLA 24-Jul-2021 0 Single Point imibenconazole_trans CONF110 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8587944 RMSD=4.253e-09 Dipole=-0.0497532,0.5665035,0.1712737 Quadrupole=-4.7698207,-4.402096,9.1719168,-8.0205589,0.054307,-1.397769 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.4500713199 -2.4298267803 0.6292507706 0 -6.1459876593 -1.7498129621 0.7426290382 0 4.470381137 -4.0973087938 -0.9185864222 0 -0.66473316 2.5914095097 0.2759340396 0 2.3689627308 2.6872091172 1.1885261792 0 0.4372704379 0.2551341148 -0.40151968 0 3.1725478396 2.7699460277 0.0970725175 0 3.2237348965 4.7039644279 1.2719788097 0 1.5733049881 1.4981993777 1.4368128126 0 -1.788152174 2.0303575608 -1.0826299829 0 0.5146998619 1.2703344591 0.3554197784 0 -2.8710534527 1.0892352064 -0.6327653418 0 -3.9910085293 1.5707553677 0.0541949855 0 -2.7792902672 -0.2795681111 -0.8914682248 0 1.4197146217 -0.747525602 -0.4469231324 0 -4.9983506275 0.7104366475 0.4771920682 0 -3.7787635023 -1.1552195365 -0.4749178045 0 2.4091730887 3.8554059404 1.8687260008 0 1.1173525206 -2.0651757681 -0.070355425 0 2.6959328313 -0.4901937594 -0.9686400792 0 -4.8797163988 -0.651032449 0.2077158757 0 2.0450053299 -3.0922599693 -0.2060139932 0 3.6326085499 -1.506503473 -1.1165173844 0 3.2972748844 -2.8020152205 -0.7363542322 0 3.6623875228 3.9948860728 0.1957401215 0 1.0806511895 1.6251404397 2.402950299 0 2.23160842 0.6315599054 1.4917215702 0 -1.153528475 1.5857815654 -1.8482450386 0 -2.2037949883 2.9630890961 -1.4678549243 0 -4.0785717465 2.631489927 0.2660914626 0 -1.907773675 -0.6686252478 -1.400394441 0 -5.8644368541 1.0858189677 1.0068326075 0 -3.6991201598 -2.2164758513 -0.6721692466 0 1.8408413198 4.0300364908 2.769667334 0 2.9456698559 0.5271107416 -1.2443595853 0 1.791683784 -4.0976160868 0.1006277454 0 4.6138001429 -1.2934371059 -1.5200042971 0 4.3589991529 4.3874841336 -0.5289325941