Gaussian 16 GINC-DEPAZ15 PAULAPLA Optimization imibenconazole_trans CONF71 gas EM64L-G16RevC.01 23-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-2568287/Gau-13949.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568287/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF71/ #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 CONF71 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 1.731 1.7262 1.725 1.8183 1.746 1.335 1.4335 1.3426 1.2607 1.3897 1.3102 1.3053 1.3502 1.5189 1.0915 1.0916 1.4977 1.0901 1.0893 1.3895 1.3911 1.3857 1.0831 1.384 1.0832 1.3949 1.3937 1.3852 1.081 1.3865 1.081 1.0794 1.3854 1.381 1.0812 1.3831 1.0808 1.3863 1.0806 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 38 101.1005 120.4718 109.8115 129.6958 123.827 102.5156 102.6924 112.8001 109.1554 108.7277 110.0163 108.5477 107.4418 108.1547 108.0421 108.7174 112.1734 112.0546 107.5788 120.7725 111.6139 127.5803 120.9368 120.4137 118.6413 121.0306 119.778 119.1911 121.0575 119.6727 119.2697 122.0891 120.0707 117.6743 119.2771 120.4644 120.2584 119.2644 120.4986 120.2369 110.0564 123.1672 126.7756 119.6516 118.6577 121.6894 121.3875 118.4379 120.1659 119.6767 119.5976 120.7257 119.1109 120.141 120.747 119.5659 120.1937 120.2404 119.4516 120.0032 120.5447 114.9223 121.7969 123.2788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 170.9634 49.3267 -67.1439 6.6799 -171.377 -178.6453 -0.1526 62.7095 -59.9116 -176.8357 -115.4474 121.9314 5.0074 0.3889 -179.3073 178.7005 -0.9957 -174.4736 3.2467 76.2563 -108.5342 -0.1277 -179.6192 -0.4295 179.253 0.3541 179.8371 -142.223 39.8837 -20.0849 162.0218 97.2192 -80.6741 95.3026 -83.6412 -145.645 35.4112 -24.5139 156.5423 -179.616 0.6028 -0.6538 179.5649 179.6309 -0.4742 0.6631 -179.4419 0.273 -179.6609 -179.9445 0.1216 -0.2908 179.6051 179.8138 -0.2903 -4.2236 176.2078 -179.5426 0.8888 -177.3066 3.7605 -1.889 179.1781 -179.7968 0.1138 0.1372 -179.9522 179.8058 -0.1049 -0.0903 179.999 -179.0868 0.5243 0.486 -179.9029 1.4997 -178.4064 -179.5856 0.5083 179.3627 -0.9146 -0.246 179.4767 179.6632 -0.058 -0.4307 179.8481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2629.5121572542 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= 1.40D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.80D-07 NBFU= 657 Berny optimization. local minimum Step number 15 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00233 0.00254 0.00920 0.01228 0.01641 0.01839 0.01922 0.02137 0.02224 0.02232 0.02245 0.02250 0.02255 0.02270 0.02274 0.02278 0.02280 0.02281 0.02287 0.02288 0.02298 0.02301 0.02312 0.02393 0.02610 0.02656 0.03417 0.03848 0.04892 0.05541 0.06215 0.06519 0.06824 0.07502 0.10181 0.11138 0.13509 0.13758 0.15866 0.15976 0.15987 0.15996 0.16000 0.16000 0.16004 0.16009 0.16039 0.18632 0.22000 0.22006 0.22419 0.23009 0.23182 0.23400 0.23527 0.23907 0.24420 0.24581 0.24967 0.24987 0.25001 0.25002 0.25143 0.25237 0.26768 0.28287 0.29560 0.30234 0.31054 0.32571 0.32707 0.32992 0.34599 0.34678 0.34788 0.34846 0.35517 0.35618 0.35689 0.35857 0.35872 0.35891 0.35901 0.35936 0.36105 0.36917 0.41203 0.43328 0.43350 0.43374 0.43710 0.45300 0.46854 0.47173 0.47614 0.47883 0.48149 0.48260 0.48413 0.48473 0.50454 0.54168 0.56597 0.58983 0.61174 0.68471 0.84985 -3.14581670e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.33062 3.32239 3.31726 3.49233 3.33938 2.56527 2.73828 2.55816 2.39772 2.64947 2.49879 2.49024 2.57603 2.89419 2.06306 2.06382 2.84022 2.05942 2.05877 2.64190 2.64203 2.63043 2.04982 2.63016 2.04983 2.65152 2.64916 2.62985 2.04533 2.63008 2.04535 2.03893 2.62998 2.62081 2.04579 2.62423 2.04327 2.63122 2.04434 2.03923 1.75640 2.10606 1.91314 2.26379 2.15766 1.78712 1.79467 1.97250 1.89981 1.88738 1.92005 1.89160 1.89063 1.90680 1.87037 1.87083 1.96254 1.96076 1.88820 2.11104 1.95108 2.22072 2.10610 2.10556 2.07146 2.11248 2.08844 2.08227 2.11257 2.08824 2.08237 2.14251 2.08666 2.05102 2.07807 2.10911 2.09600 2.07802 2.10926 2.09590 1.92320 2.14540 2.21443 2.09593 2.06137 2.12583 2.12111 2.06056 2.10107 2.08476 2.08466 2.11376 2.07500 2.09882 2.10934 2.08255 2.10426 2.09636 2.08121 2.09171 2.11027 2.00664 2.12442 2.15212 3.09116 0.96042 -1.06316 0.09386 -3.02151 -3.12472 -0.00206 1.09379 -1.04494 -3.09536 -2.02461 2.11984 0.06942 0.00382 -3.12074 3.12424 -0.00032 -3.06364 0.04737 1.31475 -1.91204 -0.00029 -3.13789 -0.00369 3.12003 0.00251 3.14004 -2.41888 0.75096 -0.29147 2.87837 1.77270 -1.34065 1.56090 -1.56816 -2.64800 0.50613 -0.51284 2.64129 -3.13389 0.00810 -0.00458 3.13740 3.13445 -0.00837 0.00514 -3.13767 0.00209 -3.13726 -3.13989 0.00394 -0.00319 3.13606 3.13962 -0.00432 -0.07475 3.07937 -3.13278 0.02134 -3.09886 0.07438 -0.03805 3.13519 -3.13962 -0.00005 -0.00025 3.13931 3.14016 0.00059 0.00090 -3.13867 -3.12441 0.00946 0.00489 3.13876 0.02818 -3.10740 3.13740 0.00183 3.12666 -0.01573 -0.00716 3.13363 3.14034 -0.00045 -0.00724 3.13515 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 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3.49235 3.33941 2.56528 2.73828 2.55816 2.39771 2.64944 2.49877 2.49023 2.57603 2.89421 2.06306 2.06382 2.84021 2.05942 2.05877 2.64191 2.64203 2.63043 2.04982 2.63017 2.04983 2.65152 2.64917 2.62985 2.04532 2.63007 2.04535 2.03893 2.62998 2.62082 2.04579 2.62424 2.04326 2.63121 2.04434 2.03923 1.75639 2.10603 1.91314 2.26382 2.15773 1.78712 1.79467 1.97254 1.89977 1.88740 1.92001 1.89162 1.89061 1.90678 1.87038 1.87080 1.96254 1.96078 1.88820 2.11102 1.95105 2.22076 2.10610 2.10557 2.07145 2.11248 2.08843 2.08227 2.11257 2.08824 2.08237 2.14254 2.08665 2.05101 2.07807 2.10911 2.09600 2.07802 2.10926 2.09590 1.92321 2.14541 2.21442 2.09592 2.06136 2.12585 2.12112 2.06057 2.10106 2.08476 2.08466 2.11377 2.07499 2.09883 2.10934 2.08255 2.10425 2.09637 2.08121 2.09171 2.11027 2.00664 2.12443 2.15211 3.09106 0.96032 -1.06326 0.09360 -3.02172 -3.12450 -0.00196 1.09405 -1.04465 -3.09504 -2.02422 2.12027 0.06988 0.00370 -3.12078 3.12400 -0.00048 -3.06367 0.04728 1.31476 -1.91199 -0.00035 -3.13792 -0.00362 3.12002 0.00250 3.14000 -2.41902 0.75088 -0.29166 2.87824 1.77249 -1.34079 1.56070 -1.56835 -2.64819 0.50594 -0.51301 2.64112 -3.13388 0.00810 -0.00459 3.13739 3.13444 -0.00838 0.00514 -3.13767 0.00209 -3.13726 -3.13989 0.00395 -0.00318 3.13606 3.13963 -0.00431 -0.07466 3.07949 -3.13274 0.02141 -3.09897 0.07427 -0.03811 3.13513 -3.13962 -0.00005 -0.00025 3.13932 3.14015 0.00059 0.00089 -3.13867 -3.12440 0.00947 0.00487 3.13875 0.02819 -3.10737 3.13742 0.00186 3.12663 -0.01576 -0.00720 3.13360 3.14038 -0.00042 -0.00722 3.13517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001190 0.000313 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.424628e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7625 1.7581 1.7554 1.8481 1.7671 1.3575 1.449 1.3537 1.2688 1.402 1.3223 1.3178 1.3632 1.5315 1.0917 1.0921 1.503 1.0898 1.0895 1.398 1.3981 1.392 1.0847 1.3918 1.0847 1.4031 1.4019 1.3917 1.0823 1.3918 1.0824 1.079 1.3917 1.3869 1.0826 1.3887 1.0813 1.3924 1.0818 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 38 100.6345 120.6686 109.615 129.7056 123.6251 102.3944 102.827 113.0159 108.8509 108.139 110.0105 108.3805 108.3249 109.2516 107.1641 107.1904 112.4453 112.3432 108.1858 120.9537 111.7886 127.2379 120.6708 120.6398 118.6857 121.0363 119.6587 119.305 121.0413 119.6474 119.3113 122.7566 119.5568 117.515 119.0647 120.8433 120.0918 119.0619 120.8519 120.086 110.1915 122.9226 126.8777 120.0878 118.1075 121.8009 121.5309 118.0616 120.3825 119.4482 119.4421 121.1095 118.8888 120.2533 120.8564 119.3212 120.5654 120.1125 119.2446 119.8459 120.9094 114.9718 121.7205 123.3073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 177.1106 55.0282 -60.9146 5.3776 -173.12 -179.033 -0.1181 62.6698 -59.8707 -177.3513 -116.0017 121.4578 3.9773 0.219 -178.8053 179.0059 -0.0184 -175.5334 2.7141 75.3297 -109.5521 -0.0167 -179.7878 -0.2114 178.7647 0.1437 179.9108 -138.5915 43.027 -16.7002 164.9183 101.5681 -76.8134 89.4332 -89.8488 -151.7191 28.999 -29.3835 151.3346 -179.5584 0.4641 -0.2627 179.7599 179.5905 -0.4793 0.2945 -179.7753 0.1197 -179.7517 -179.9027 0.2258 -0.1825 179.6828 179.8871 -0.2476 -4.283 176.435 -179.4951 1.2229 -177.5515 4.2617 -2.1799 179.6332 -179.8868 -0.003 -0.0144 179.8695 179.9178 0.0339 0.0514 -179.8325 -179.0154 0.5422 0.2802 179.8379 1.6146 -178.0407 179.7599 0.1046 179.1445 -0.901 -0.4104 179.544 179.9284 -0.0258 -0.4147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0486805426 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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10.844103 3.136359 5.585582 4.131772 11.024618 5.816617 4.404634 5.267697 1.079114 4.758803 5.196027 7.620644 6.822937 8.128112 9.705134 10.458108 11.726247 4.165792 3.838253 6.677286 4.347750 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852528 0.0618582 0.0584517 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= 653 653 653 653 653 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 2587.5429662381 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 -0.0463153577 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2614.4333161758 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 -0.0502550296 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2602.4355368340 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 -0.0480361119 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2593.6234774049 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 -0.0470024603 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2598.9404694575 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 -0.0476931126 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.5926990212 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 -0.0479479324 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.6390543563 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 -0.0479686899 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.4774682302 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 -0.0479562406 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.2365239361 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 -0.0479230874 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.1997938018 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 -0.0479276107 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.1658158258 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 -0.0479227343 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.1556532868 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 -0.0479195333 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.1882294405 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 -0.0479212023 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.1721932491 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 -0.0479215136 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= 1.43D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.92D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 651 651 651 651 651 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.14406763828 -2653.30944333654 -0.165375698267 -2653.68035587213 -0.370912535589 -2653.73196404973 -0.051608177595 -2653.76886124013 -0.036897190400 -2653.76993467684 -0.001073436715 -2653.77019736296 -0.000262686118 -2653.77022500402 -0.000027641065 -2653.77022818852 -0.000003184498 -2653.77022856669 -0.000000378165 -2653.77022861704 -0.000000050349 -2653.77022861976 -0.000000002719 -2653.77022862020 -0.000000000447 -2653.77022862078 -0.000000000577 -2653.77022862039 0.000000000384 -2653.77022862087 -0.000000000470 -2653.77022862073 0.000000000136 -2653.77022862 17 2.647034749044e+03 -1.152031905353e+04 3.590050599152e+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. -5.87050813e-01 -4.40720408e-02 2.54417070e-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 -0.007559702 -0.004757989 0.011919521 -0.014774938 0.000859492 0.001188471 0.013430108 -0.005155004 -0.000806553 -0.004806389 0.007952710 0.005313319 -0.005863514 -0.005001438 0.008774575 -0.002613763 -0.004210249 -0.007635983 -0.010909526 0.010073258 -0.011508711 0.015351191 -0.000222616 -0.000946980 -0.004830172 -0.000194718 0.006889030 -0.001277868 -0.005229158 -0.004913986 -0.001421686 0.003114755 0.003170152 0.002311845 -0.001105631 -0.000975776 0.001879496 0.002565143 -0.004268136 0.001980414 -0.003450110 0.003466895 0.001319548 0.000213631 -0.001578420 -0.001760552 0.003382485 -0.004038347 -0.001512180 -0.002954078 0.004408405 0.002275006 -0.009827992 0.014066303 0.004239787 0.000033036 -0.003809442 -0.000593018 0.001940297 -0.005164575 0.006268850 -0.000328430 -0.000478150 0.001731992 -0.003524148 0.003809725 0.001934555 0.002256355 -0.004714970 -0.005912024 0.002164882 0.000330842 0.009800277 0.010062980 -0.011811100 -0.000290579 0.000868894 -0.000345641 0.000723667 -0.001037826 0.000123227 0.000576124 0.000024936 0.000932481 0.000650688 0.000784930 -0.000180033 0.000729926 0.000538550 -0.000884412 0.000756571 -0.000659485 0.000671325 -0.001049704 0.000454918 -0.000483619 -0.001027818 -0.000388287 0.000627221 -0.000539771 -0.000182132 -0.000267981 -0.000627397 0.000906183 -0.000194550 0.000219133 -0.000296769 0.000413275 0.001019418 0.000082869 -0.000548783 0.000172003 0.000245758 -0.000548620 0.015351191 0.004869453 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77448551181 -2653.77449066948 -0.000005157673 -2653.77449068133 -0.000000011841 -2653.77449071249 -0.000000031167 -2653.77449071546 -0.000000002967 -2653.77449071617 -0.000000000709 -2653.77449071651 -0.000000000342 -2653.77449071649 0.000000000016 -2653.77449071661 -0.000000000114 -2653.77449071663 -0.000000000018 -2653.77449072 10 2.646269679833e+03 -1.146098806975e+04 3.560819627465e+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) PT140614.800S Fri Jul 23 20:09:18 2021 -5.28197612e-01 -1.28925948e-01 2.80196911e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7744907 3.76E-9 4.874E-6 -16.3460933,1.921563,14.4245303,0.9422429,0.3472516,-3.8274549 C01 [X(C17H13Cl3N4S1)] -0.5442767 -0.0844223 0.2660089 -0.000003106 -0.000002122 0.000001131 -0.000003324 0.000000700 -0.000000308 -0.000001816 0.000002590 0.000001084 0.000004402 0.000006237 0.000008092 0.000005242 0.000001157 0.000014292 0.000000938 -0.000011120 -0.000008886 0.000000271 0.000017281 0.000001440 0.000007747 -0.000016578 -0.000002872 -0.000003652 -0.000011200 -0.000010128 -0.000001718 -0.000007190 -0.000009019 -0.000005748 0.000007992 0.000003190 0.000006398 0.000000161 0.000003977 -0.000002781 0.000004432 -0.000002749 0.000003086 -0.000001307 0.000000774 -0.000008753 -0.000005725 0.000010429 0.000001634 0.000002318 -0.000002624 -0.000005455 -0.000000318 -0.000000213 0.000002893 0.000006733 0.000002779 0.000002214 -0.000000750 -0.000006826 -0.000001347 0.000007256 -0.000003766 0.000000074 -0.000002418 0.000002665 0.000000453 -0.000001863 0.000005827 0.000001615 -0.000000133 0.000000356 0.000009259 -0.000002121 -0.000005962 -0.000012539 -0.000000590 0.000000177 -0.000000666 0.000001405 -0.000002621 -0.000002188 0.000003855 0.000003210 0.000000234 -0.000000787 -0.000000608 0.000002329 0.000001382 0.000000184 0.000001317 0.000000656 0.000000119 0.000000212 -0.000001292 -0.000000305 0.000000644 0.000000718 -0.000000019 0.000000905 -0.000000583 -0.000000049 0.000002764 0.000003314 0.000001479 -0.000000814 -0.000001898 -0.000002610 -0.000000296 -0.000001180 -0.000002151 -0.000000860 0.000000994 -0.000000770 0.000000431 -0.000000006 0.000001279 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-DEPAZ15 PAULAPLA Optimization imibenconazole_trans CONF71 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 CONF71 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/CONF71/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 1.7625 1.7581 1.7554 1.8481 1.7671 1.3575 1.449 1.3537 1.2688 1.402 1.3223 1.3178 1.3632 1.5315 1.0917 1.0921 1.503 1.0898 1.0895 1.398 1.3981 1.392 1.0847 1.3918 1.0847 1.4031 1.4019 1.3917 1.0823 1.3918 1.0824 1.079 1.3917 1.3869 1.0826 1.3887 1.0813 1.3924 1.0818 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 38 100.6345 120.6686 109.615 129.7056 123.6251 102.3944 102.827 113.0159 108.8509 108.139 110.0105 108.3805 108.3249 109.2516 107.1641 107.1904 112.4453 112.3432 108.1858 120.9537 111.7886 127.2379 120.6708 120.6398 118.6857 121.0363 119.6587 119.305 121.0413 119.6474 119.3113 122.7566 119.5568 117.515 119.0647 120.8433 120.0918 119.0619 120.8519 120.086 110.1915 122.9226 126.8777 120.0878 118.1075 121.8009 121.5309 118.0616 120.3825 119.4482 119.4421 121.1095 118.8888 120.2533 120.8564 119.3212 120.5654 120.1125 119.2446 119.8459 120.9094 114.9718 121.7205 123.3073 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 177.1106 55.0282 -60.9146 5.3776 -173.12 -179.033 -0.1181 62.6698 -59.8707 -177.3513 -116.0017 121.4578 3.9773 0.219 -178.8053 179.0059 -0.0184 -175.5334 2.7141 75.3297 -109.5521 -0.0167 -179.7878 -0.2114 178.7647 0.1437 179.9108 -138.5915 43.027 -16.7002 164.9183 101.5681 -76.8134 89.4332 -89.8488 -151.7191 28.999 -29.3835 151.3346 -179.5584 0.4641 -0.2627 179.7599 179.5905 -0.4793 0.2945 -179.7753 0.1197 -179.7517 -179.9027 0.2258 -0.1825 179.6828 179.8871 -0.2476 -4.283 176.435 -179.4951 1.2229 -177.5515 4.2617 -2.1799 179.6332 -179.8868 -0.003 -0.0144 179.8695 179.9178 0.0339 0.0514 -179.8325 -179.0154 0.5422 0.2802 179.8379 1.6146 -178.0407 179.7599 0.1046 179.1445 -0.901 -0.4104 179.544 179.9284 -0.0258 -0.4147 179.631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00126 0.00213 0.00371 0.00673 0.00918 0.01270 0.01555 0.01718 0.01720 0.01724 0.01748 0.01788 0.01899 0.01997 0.02220 0.02263 0.02328 0.02410 0.02538 0.02626 0.02629 0.02642 0.02833 0.02905 0.03013 0.03016 0.03697 0.04066 0.04843 0.05112 0.05421 0.05817 0.06075 0.07199 0.07396 0.08542 0.09057 0.10864 0.11212 0.11312 0.11530 0.11594 0.11621 0.11886 0.12137 0.12397 0.12633 0.13011 0.14538 0.15498 0.16010 0.16112 0.16182 0.16948 0.17925 0.17950 0.18215 0.18431 0.18932 0.19366 0.19445 0.19552 0.20307 0.21058 0.23142 0.23557 0.24653 0.25165 0.25539 0.25641 0.25782 0.26816 0.29281 0.31169 0.32603 0.33311 0.33682 0.33835 0.34442 0.34559 0.35361 0.35615 0.35834 0.36023 0.36189 0.36230 0.36425 0.36529 0.37015 0.37108 0.37418 0.38196 0.41230 0.41259 0.42042 0.42096 0.44533 0.45836 0.46308 0.46345 0.46420 0.47841 0.50556 0.50878 0.51011 0.59140 0.60381 0.83004 Angle between quadratic step and forces= 70.86 degrees. 1 2 0.00043957 0.00000014 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.33062 3.32239 3.31726 3.49233 3.33938 2.56527 2.73828 2.55816 2.39772 2.64947 2.49879 2.49024 2.57603 2.89419 2.06306 2.06382 2.84022 2.05942 2.05877 2.64190 2.64203 2.63043 2.04982 2.63016 2.04983 2.65152 2.64916 2.62985 2.04533 2.63008 2.04535 2.03893 2.62998 2.62081 2.04579 2.62423 2.04327 2.63122 2.04434 2.03923 1.75640 2.10606 1.91314 2.26379 2.15766 1.78712 1.79467 1.97250 1.89981 1.88738 1.92005 1.89160 1.89063 1.90680 1.87037 1.87083 1.96254 1.96076 1.88820 2.11104 1.95108 2.22072 2.10610 2.10556 2.07146 2.11248 2.08844 2.08227 2.11257 2.08824 2.08237 2.14251 2.08666 2.05102 2.07807 2.10911 2.09600 2.07802 2.10926 2.09590 1.92320 2.14540 2.21443 2.09593 2.06137 2.12583 2.12111 2.06056 2.10107 2.08476 2.08466 2.11376 2.07500 2.09882 2.10934 2.08255 2.10426 2.09636 2.08121 2.09171 2.11027 2.00664 2.12442 2.15212 3.09116 0.96042 -1.06316 0.09386 -3.02151 -3.12472 -0.00206 1.09379 -1.04494 -3.09536 -2.02461 2.11984 0.06942 0.00382 -3.12074 3.12424 -0.00032 -3.06364 0.04737 1.31475 -1.91204 -0.00029 -3.13789 -0.00369 3.12003 0.00251 3.14004 -2.41888 0.75096 -0.29147 2.87837 1.77270 -1.34065 1.56090 -1.56816 -2.64800 0.50613 -0.51284 2.64129 -3.13389 0.00810 -0.00458 3.13740 3.13445 -0.00837 0.00514 -3.13767 0.00209 -3.13726 -3.13989 0.00394 -0.00319 3.13606 3.13962 -0.00432 -0.07475 3.07937 -3.13278 0.02134 -3.09886 0.07438 -0.03805 3.13519 -3.13962 -0.00005 -0.00025 3.13931 3.14016 0.00059 0.00090 -3.13867 -3.12441 0.00946 0.00489 3.13876 0.02818 -3.10740 3.13740 0.00183 3.12666 -0.01573 -0.00716 3.13363 3.14034 -0.00045 -0.00724 3.13515 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00005 0.00000 0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00008 -0.00001 0.00008 0.00006 -0.00000 -0.00001 0.00010 -0.00009 0.00004 -0.00009 0.00005 -0.00002 -0.00004 0.00002 -0.00004 0.00001 0.00003 0.00001 -0.00004 -0.00008 0.00012 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00007 0.00007 0.00007 -0.00025 -0.00023 0.00052 0.00004 0.00036 0.00046 0.00051 0.00094 0.00105 0.00109 -0.00007 -0.00010 -0.00060 -0.00064 -0.00006 -0.00009 0.00003 0.00002 -0.00001 0.00002 0.00006 0.00010 -0.00003 -0.00006 -0.00022 -0.00019 -0.00032 -0.00030 -0.00036 -0.00034 -0.00042 -0.00041 -0.00041 -0.00040 -0.00036 -0.00036 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00006 0.00001 0.00008 -0.00006 -0.00012 -0.00007 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00005 0.00005 -0.00002 -0.00002 0.00001 0.00002 0.00008 0.00008 -0.00008 -0.00005 -0.00008 -0.00005 0.00009 0.00005 0.00008 0.00005 0.00002 0.00001 -0.00002 0.00005 0.00000 0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00008 -0.00001 0.00008 0.00006 -0.00000 -0.00001 0.00010 -0.00009 0.00004 -0.00009 0.00005 -0.00002 -0.00004 0.00002 -0.00004 0.00001 0.00003 0.00001 -0.00004 -0.00008 0.00012 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00007 0.00007 0.00007 -0.00025 -0.00023 0.00052 0.00004 0.00036 0.00046 0.00051 0.00094 0.00105 0.00109 -0.00007 -0.00010 -0.00060 -0.00064 -0.00006 -0.00009 0.00003 0.00002 -0.00001 0.00002 0.00006 0.00010 -0.00003 -0.00006 -0.00022 -0.00019 -0.00032 -0.00030 -0.00036 -0.00034 -0.00042 -0.00041 -0.00041 -0.00040 -0.00036 -0.00036 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00006 0.00001 0.00008 -0.00006 -0.00012 -0.00007 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00005 0.00005 -0.00002 -0.00002 0.00001 0.00002 0.00008 0.00008 -0.00008 -0.00005 -0.00008 -0.00005 0.00009 0.00005 0.00008 0.00005 3.33064 3.32240 3.31724 3.49237 3.33938 2.56531 2.73828 2.55818 2.39774 2.64945 2.49877 2.49023 2.57606 2.89422 2.06306 2.06382 2.84021 2.05942 2.05877 2.64192 2.64203 2.63042 2.04982 2.63017 2.04983 2.65151 2.64917 2.62986 2.04533 2.63007 2.04535 2.03892 2.62999 2.62082 2.04579 2.62424 2.04327 2.63122 2.04434 2.03923 1.75638 2.10599 1.91313 2.26387 2.15772 1.78712 1.79466 1.97260 1.89972 1.88742 1.91996 1.89164 1.89061 1.90676 1.87039 1.87078 1.96255 1.96079 1.88821 2.11100 1.95100 2.22084 2.10610 2.10557 2.07145 2.11248 2.08843 2.08228 2.11257 2.08824 2.08237 2.14254 2.08663 2.05102 2.07807 2.10911 2.09600 2.07802 2.10925 2.09591 1.92322 2.14542 2.21440 2.09590 2.06138 2.12584 2.12111 2.06058 2.10106 2.08476 2.08466 2.11376 2.07500 2.09882 2.10934 2.08256 2.10425 2.09636 2.08121 2.09172 2.11025 2.00665 2.12443 2.15210 3.09124 0.96049 -1.06309 0.09361 -3.02174 -3.12420 -0.00202 1.09415 -1.04448 -3.09486 -2.02367 2.12089 0.07051 0.00376 -3.12085 3.12364 -0.00096 -3.06370 0.04728 1.31479 -1.91202 -0.00030 -3.13787 -0.00363 3.12013 0.00248 3.13998 -2.41909 0.75077 -0.29179 2.87807 1.77234 -1.34098 1.56049 -1.56857 -2.64841 0.50572 -0.51320 2.64093 -3.13388 0.00811 -0.00458 3.13740 3.13444 -0.00838 0.00514 -3.13768 0.00209 -3.13726 -3.13989 0.00394 -0.00318 3.13606 3.13963 -0.00430 -0.07476 3.07943 -3.13277 0.02142 -3.09892 0.07426 -0.03812 3.13506 -3.13962 -0.00005 -0.00026 3.13931 3.14016 0.00059 0.00089 -3.13867 -3.12436 0.00951 0.00487 3.13875 0.02819 -3.10738 3.13748 0.00190 3.12658 -0.01577 -0.00725 3.13359 3.14043 -0.00040 -0.00716 3.13520 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001451 0.000440 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.183208e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7625 1.7581 1.7554 1.8481 1.7671 1.3575 1.449 1.3537 1.2688 1.402 1.3223 1.3178 1.3632 1.5315 1.0917 1.0921 1.503 1.0898 1.0895 1.398 1.3981 1.392 1.0847 1.3918 1.0847 1.4031 1.4019 1.3917 1.0823 1.3918 1.0824 1.079 1.3917 1.3869 1.0826 1.3887 1.0813 1.3924 1.0818 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 38 100.6345 120.6686 109.615 129.7056 123.6251 102.3944 102.827 113.0159 108.8509 108.139 110.0105 108.3805 108.3249 109.2516 107.1641 107.1904 112.4453 112.3432 108.1858 120.9537 111.7886 127.2379 120.6708 120.6398 118.6857 121.0363 119.6587 119.305 121.0413 119.6474 119.3113 122.7566 119.5568 117.515 119.0647 120.8433 120.0918 119.0619 120.8519 120.086 110.1915 122.9226 126.8777 120.0878 118.1075 121.8009 121.5309 118.0616 120.3825 119.4482 119.4421 121.1095 118.8888 120.2533 120.8564 119.3212 120.5654 120.1125 119.2446 119.8459 120.9094 114.9718 121.7205 123.3073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 177.1106 55.0282 -60.9146 5.3776 -173.12 -179.033 -0.1181 62.6698 -59.8707 -177.3513 -116.0017 121.4578 3.9773 0.219 -178.8053 179.0059 -0.0184 -175.5334 2.7141 75.3297 -109.5521 -0.0167 -179.7878 -0.2114 178.7647 0.1437 179.9108 -138.5915 43.027 -16.7002 164.9183 101.5681 -76.8134 89.4332 -89.8488 -151.7191 28.999 -29.3835 151.3346 -179.5584 0.4641 -0.2627 179.7599 179.5905 -0.4793 0.2945 -179.7753 0.1197 -179.7517 -179.9027 0.2258 -0.1825 179.6828 179.8871 -0.2476 -4.283 176.435 -179.4951 1.2229 -177.5515 4.2617 -2.1799 179.6332 -179.8868 -0.003 -0.0144 179.8695 179.9178 0.0339 0.0514 -179.8325 -179.0154 0.5422 0.2802 179.8379 1.6146 -178.0407 179.7599 0.1046 179.1445 -0.901 -0.4104 179.544 179.9284 -0.0258 -0.4147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2600.1721932491 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 -0.0479215136 0.000000 10.431807 0.000000 5.416758 14.705485 0.000000 4.577429 6.876534 8.505436 0.000000 4.133171 10.768027 5.946323 3.916444 0.000000 3.066531 8.895567 5.958042 2.653135 3.007112 0.000000 5.287868 10.847048 6.373561 4.248142 1.357482 3.470920 0.000000 5.326836 12.856771 4.964851 6.046780 2.191019 4.614146 2.264661 0.000000 3.539889 9.581043 6.735650 2.734502 1.449037 2.511442 2.439083 3.606357 0.000000 4.926578 6.049966 8.691248 1.848059 5.214875 2.858250 5.451533 7.163552 4.196997 0.000000 3.350065 8.529093 6.779891 1.767124 2.486106 1.268820 3.057461 4.505425 1.531540 2.782695 0.000000 6.200999 4.547012 10.180634 2.739691 6.515537 4.355349 6.691210 8.534714 5.408422 1.502978 4.132753 0.000000 7.422889 4.018402 11.022025 3.525857 7.167749 5.213427 7.095127 9.117952 6.195803 2.521333 4.971039 1.398033 0.000000 6.425725 4.018280 10.888162 3.529827 7.346183 5.200466 7.710437 9.430112 6.092557 2.521003 4.930651 1.398102 2.405330 0.000000 2.748577 10.257415 4.557473 3.989242 2.928084 1.402039 3.487832 3.923354 2.972972 4.209970 2.354954 5.711886 6.569632 6.502108 0.000000 8.620273 2.726447 12.392848 4.714209 8.454587 6.573592 8.380440 10.441802 7.426534 3.805959 6.274374 2.428725 1.391962 2.787007 7.937219 0.000000 7.771244 2.726466 12.272840 4.717362 8.607656 6.563160 8.911453 10.717619 7.340102 3.805656 6.242231 2.428720 2.787076 1.391818 7.880875 2.423885 0.000000 4.189193 12.027359 5.083493 5.152359 1.353722 3.829720 2.215651 1.317779 2.537435 6.343796 3.583646 7.706647 8.431843 8.474431 3.253772 9.736972 9.774245 0.000000 1.762490 10.991859 4.010198 4.785362 3.473113 2.462375 4.372968 4.225686 3.446502 5.055297 3.174707 6.510789 7.539246 7.068102 1.403122 8.859513 8.458948 3.382211 0.000000 4.034080 11.052607 4.017044 4.928959 3.337763 2.422818 3.435498 3.666241 3.864171 5.056549 3.359201 6.536391 7.188229 7.491062 1.401873 8.578202 8.835308 3.483878 2.398215 0.000000 8.758273 1.758131 12.954315 5.195392 9.089128 7.138907 9.195487 11.163685 7.917937 4.291836 6.805162 2.788885 2.399242 2.399191 8.499652 1.391654 1.391778 10.332913 9.251581 9.302929 0.000000 2.711926 12.342029 2.718782 6.147333 4.236611 3.735621 5.054760 4.291744 4.551277 6.390821 4.481647 7.854993 8.854694 8.416728 2.442079 10.187834 9.806454 3.715393 1.391728 2.784936 10.601108 0.000000 4.538634 12.395507 2.730026 6.252408 4.106276 3.702826 4.242617 3.714349 4.862837 6.389193 4.605022 7.874388 8.552779 8.776735 2.433548 9.940020 10.134674 3.788052 2.776448 1.386873 10.644950 2.419430 0.000000 4.005549 12.980917 1.755420 6.760774 4.493285 4.202669 4.980630 4.030621 5.141810 6.951654 5.049978 8.446164 9.292931 9.177005 2.802120 10.664273 10.562461 3.888908 2.394311 2.398632 11.226513 1.388681 1.392381 0.000000 5.836272 12.138128 5.791731 5.526370 2.088491 4.365357 1.322302 1.363176 3.479450 6.632170 4.182230 7.928905 8.331325 8.955529 3.980032 9.635374 10.184098 2.095806 4.693610 3.584046 10.476383 5.018976 3.968879 4.677524 0.000000 4.464014 9.259433 7.770012 2.660687 2.076979 3.349362 2.727764 4.170441 1.091723 4.402664 2.163741 5.393261 6.056422 6.053196 4.007326 7.185815 7.183319 3.222716 4.530341 4.822710 7.675234 5.634720 5.858867 6.201599 3.866879 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6.789871 3.715308 2.494831 0.000000 5.716832 4.869296 10.450767 3.589466 7.169815 5.000119 7.714754 9.240119 5.860222 2.723304 4.763581 2.152134 3.390445 1.084725 6.202663 3.871722 2.142892 8.193440 6.566044 7.320586 3.380873 7.892328 8.534830 8.775961 8.919507 5.919463 5.901408 2.492652 3.711945 4.289960 0.000000 9.560723 2.861137 13.097856 5.501596 9.088647 7.333059 8.874248 11.009163 8.151768 4.677406 7.035177 3.411927 2.157276 3.869317 8.680430 1.082341 3.401379 10.396042 9.688832 9.202946 2.149090 10.995883 10.564258 11.381077 10.104799 7.858016 8.795307 5.507611 4.769511 2.477854 4.954019 0.000000 8.171941 2.861017 12.896407 5.506667 9.339767 7.316649 9.747216 11.468943 8.012351 4.677065 6.984633 3.411987 3.869395 2.157246 8.589223 3.401330 1.082352 10.458053 9.033201 9.623906 2.149149 10.364201 10.886736 11.211884 11.016348 7.854361 8.129757 4.769032 5.504701 4.954091 2.477962 4.289699 0.000000 3.680675 12.355296 4.878649 5.520601 2.141122 4.152191 3.242084 2.146434 2.873468 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9.584869 3.413184 10.537391 10.916239 4.424633 3.858197 2.149342 11.333275 3.397010 1.081820 2.149532 4.172223 6.620589 6.016426 6.963094 6.524486 8.620869 9.418415 11.083356 11.714373 4.828409 2.484543 4.293235 0.000000 6.837669 12.656836 6.222289 6.271696 3.129122 5.152550 2.100820 2.153671 4.464493 7.290646 5.040002 8.541206 8.800078 9.654589 4.777025 10.084723 10.844103 3.136359 5.585582 4.131772 11.024618 5.816617 4.404634 5.267697 1.079114 4.758803 5.196027 7.620644 6.822937 8.128112 9.705134 10.458108 11.726247 4.165792 3.838253 6.677286 4.347750 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852528 0.0618582 0.0584517 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= 1.43D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.92D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 651 651 651 651 651 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77449071662 -2653.77449072 1 2.646269679970e+03 -1.146098807006e+04 3.560819627635e+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. 11801 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= 720000000 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 70.69% of shell-pairs survive, threshold= 0.20 IRatSp=71. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.80D-14 1.00D-09 XBig12= 4.54D+02 8.02D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 1.22D+02 1.93D+00. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 1.16D+00 7.34D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 8.27D-03 5.49D-03. 114 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 2.99D-05 4.39D-04. 114 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 6.07D-08 2.39D-05. 67 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 9.57D-11 1.11D-06. 4 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 1.36D-13 2.72D-08. 1 vectors produced by pass 8 Test12= 5.80D-14 1.00D-09 XBig12= 2.26D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 756 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 439.513 -14.847 218.662 -21.203 -27.446 225.093 574.634 -31.906 349.432 -35.173 -66.273 403.562 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT103256.600S Fri Jul 23 21:56:54 2021 -5.28197506e-01 -1.28925861e-01 2.80196863e-01 4.39512959e+02 -1.48465237e+01 2.18662198e+02 -2.12028557e+01 -2.74458731e+01 2.25093305e+02 -1.9970 -0.9579 -0.0021 -0.0005 0.0007 2.9565 10.2461 18.6196 24.4851 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 10.2351 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0.0598629 0.0776647 0.0577956 0.0421133 0.0380173 0.0602109 -0.0478501 0.068938 0.0481982 0.0693072 -0.047634 0.0708549 0.0380519 0.0348043 0.0366429 -0.0357736 0.0466516 0.0742111 0.0673056 -0.0319845 0.0663586 0.0623206 0.0225825 -0.0309098 0.042801 -0.0267823 0.0856584 0.0603356 0.0528027 0.0598461 0.0623451 0.0885225 0.0090793 0.0225388 0.0065 0.0937226 0.0889675 0.0355632 0.077723 0.0894782 0.0498445 0.0378512 -0.011739 0.0355421 0.0743375 0.0752033 -0.0237098 0.0680198 0.0571292 0.0673482 0.0350919 -0.0034372 0.0234333 0.09373 0.0416818 -0.0152535 0.0487543 0.0656216 0.0357904 0.0087983 0.0606422 -0.0081933 0.1058433 0.0430523 0.0476098 0.0320552 0.0417859 0.071264 -0.0151425 0.0143254 -0.0037778 0.0866305 0.0560002 0.0205881 0.074391 0.0502189 436.5802113|-32.3427459|222.6937999|-17.8926514|-26.4346629|223.9944507 -0.000003106 -0.000002124 0.000001131 -0.000003324 0.000000699 -0.000000307 -0.000001816 0.000002589 0.000001084 0.000004398 0.000006238 0.000008093 0.000005243 0.000001151 0.000014307 0.000000944 -0.000011115 -0.000008876 0.000000272 0.000017291 0.000001427 0.000007733 -0.000016579 -0.000002871 -0.000003662 -0.000011209 -0.000010134 -0.000001718 -0.000007188 -0.000009016 -0.000005743 0.000007984 0.000003185 0.000006394 0.000000157 0.000003978 -0.000002781 0.000004435 -0.000002753 0.000003094 -0.000001308 0.000000778 -0.000008757 -0.000005726 0.000010425 0.000001617 0.000002313 -0.000002617 -0.000005459 -0.000000314 -0.000000216 0.000002907 0.000006735 0.000002777 0.000002215 -0.000000746 -0.000006832 -0.000001350 0.000007255 -0.000003760 0.000000087 -0.000002414 0.000002658 0.000000438 -0.000001865 0.000005836 0.000001616 -0.000000128 0.000000352 0.000009272 -0.000002123 -0.000005966 -0.000012529 -0.000000589 0.000000176 -0.000000668 0.000001410 -0.000002619 -0.000002187 0.000003854 0.000003213 0.000000233 -0.000000786 -0.000000610 0.000002329 0.000001382 0.000000184 0.000001318 0.000000657 0.000000118 0.000000213 -0.000001294 -0.000000304 0.000000645 0.000000718 -0.000000018 0.000000905 -0.000000584 -0.000000048 0.000002762 0.000003317 0.000001476 -0.000000813 -0.000001898 -0.000002610 -0.000000295 -0.000001180 -0.000002150 -0.000000858 0.000000994 -0.000000772 0.000000427 -0.000000010 0.000001283 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 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_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 CONF71 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 2600.1721932491 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 -0.0479215136 0.000000 10.431807 0.000000 5.416758 14.705485 0.000000 4.577429 6.876534 8.505436 0.000000 4.133171 10.768027 5.946323 3.916444 0.000000 3.066531 8.895567 5.958042 2.653135 3.007112 0.000000 5.287868 10.847048 6.373561 4.248142 1.357482 3.470920 0.000000 5.326836 12.856771 4.964851 6.046780 2.191019 4.614146 2.264661 0.000000 3.539889 9.581043 6.735650 2.734502 1.449037 2.511442 2.439083 3.606357 0.000000 4.926578 6.049966 8.691248 1.848059 5.214875 2.858250 5.451533 7.163552 4.196997 0.000000 3.350065 8.529093 6.779891 1.767124 2.486106 1.268820 3.057461 4.505425 1.531540 2.782695 0.000000 6.200999 4.547012 10.180634 2.739691 6.515537 4.355349 6.691210 8.534714 5.408422 1.502978 4.132753 0.000000 7.422889 4.018402 11.022025 3.525857 7.167749 5.213427 7.095127 9.117952 6.195803 2.521333 4.971039 1.398033 0.000000 6.425725 4.018280 10.888162 3.529827 7.346183 5.200466 7.710437 9.430112 6.092557 2.521003 4.930651 1.398102 2.405330 0.000000 2.748577 10.257415 4.557473 3.989242 2.928084 1.402039 3.487832 3.923354 2.972972 4.209970 2.354954 5.711886 6.569632 6.502108 0.000000 8.620273 2.726447 12.392848 4.714209 8.454587 6.573592 8.380440 10.441802 7.426534 3.805959 6.274374 2.428725 1.391962 2.787007 7.937219 0.000000 7.771244 2.726466 12.272840 4.717362 8.607656 6.563160 8.911453 10.717619 7.340102 3.805656 6.242231 2.428720 2.787076 1.391818 7.880875 2.423885 0.000000 4.189193 12.027359 5.083493 5.152359 1.353722 3.829720 2.215651 1.317779 2.537435 6.343796 3.583646 7.706647 8.431843 8.474431 3.253772 9.736972 9.774245 0.000000 1.762490 10.991859 4.010198 4.785362 3.473113 2.462375 4.372968 4.225686 3.446502 5.055297 3.174707 6.510789 7.539246 7.068102 1.403122 8.859513 8.458948 3.382211 0.000000 4.034080 11.052607 4.017044 4.928959 3.337763 2.422818 3.435498 3.666241 3.864171 5.056549 3.359201 6.536391 7.188229 7.491062 1.401873 8.578202 8.835308 3.483878 2.398215 0.000000 8.758273 1.758131 12.954315 5.195392 9.089128 7.138907 9.195487 11.163685 7.917937 4.291836 6.805162 2.788885 2.399242 2.399191 8.499652 1.391654 1.391778 10.332913 9.251581 9.302929 0.000000 2.711926 12.342029 2.718782 6.147333 4.236611 3.735621 5.054760 4.291744 4.551277 6.390821 4.481647 7.854993 8.854694 8.416728 2.442079 10.187834 9.806454 3.715393 1.391728 2.784936 10.601108 0.000000 4.538634 12.395507 2.730026 6.252408 4.106276 3.702826 4.242617 3.714349 4.862837 6.389193 4.605022 7.874388 8.552779 8.776735 2.433548 9.940020 10.134674 3.788052 2.776448 1.386873 10.644950 2.419430 0.000000 4.005549 12.980917 1.755420 6.760774 4.493285 4.202669 4.980630 4.030621 5.141810 6.951654 5.049978 8.446164 9.292931 9.177005 2.802120 10.664273 10.562461 3.888908 2.394311 2.398632 11.226513 1.388681 1.392381 0.000000 5.836272 12.138128 5.791731 5.526370 2.088491 4.365357 1.322302 1.363176 3.479450 6.632170 4.182230 7.928905 8.331325 8.955529 3.980032 9.635374 10.184098 2.095806 4.693610 3.584046 10.476383 5.018976 3.968879 4.677524 0.000000 4.464014 9.259433 7.770012 2.660687 2.076979 3.349362 2.727764 4.170441 1.091723 4.402664 2.163741 5.393261 6.056422 6.053196 4.007326 7.185815 7.183319 3.222716 4.530341 4.822710 7.675234 5.634720 5.858867 6.201599 3.866879 0.000000 2.858833 9.963642 6.589462 3.295289 2.068287 2.933616 3.319504 3.921008 1.092127 4.652767 2.143177 5.843136 6.797834 6.315778 3.175523 7.986691 7.577546 2.654842 3.183314 4.260568 8.316911 4.239392 5.091037 5.071977 4.144012 1.770404 0.000000 4.197773 6.546028 8.211436 2.406594 5.338932 2.691658 5.783476 7.222448 4.294327 1.089799 2.873400 2.167336 3.394434 2.695806 3.888152 4.564345 4.067458 6.313735 4.498007 4.887955 4.816420 5.814925 6.123526 6.505944 6.879896 4.691695 4.524184 0.000000 5.269877 6.544597 8.342051 2.406726 5.162324 2.711879 5.177701 6.925901 4.406103 1.089454 2.927969 2.165826 2.695938 3.391849 3.971933 4.067271 4.561856 6.275787 5.029454 4.542883 4.814947 6.275100 5.887037 6.626357 6.282059 4.700062 5.015038 1.765127 0.000000 7.570605 4.869334 10.698364 3.582581 6.840244 5.024361 6.578077 8.663469 6.050300 2.724072 4.838018 2.152188 1.084719 3.390526 6.328530 2.142949 3.871786 8.114828 7.442492 6.757669 3.380845 8.705399 8.119462 8.991151 7.766244 5.925381 6.789871 3.715308 2.494831 0.000000 5.716832 4.869296 10.450767 3.589466 7.169815 5.000119 7.714754 9.240119 5.860222 2.723304 4.763581 2.152134 3.390445 1.084725 6.202663 3.871722 2.142892 8.193440 6.566044 7.320586 3.380873 7.892328 8.534830 8.775961 8.919507 5.919463 5.901408 2.492652 3.711945 4.289960 0.000000 9.560723 2.861137 13.097856 5.501596 9.088647 7.333059 8.874248 11.009163 8.151768 4.677406 7.035177 3.411927 2.157276 3.869317 8.680430 1.082341 3.401379 10.396042 9.688832 9.202946 2.149090 10.995883 10.564258 11.381077 10.104799 7.858016 8.795307 5.507611 4.769511 2.477854 4.954019 0.000000 8.171941 2.861017 12.896407 5.506667 9.339767 7.316649 9.747216 11.468943 8.012351 4.677065 6.984633 3.411987 3.869395 2.157246 8.589223 3.401330 1.082352 10.458053 9.033201 9.623906 2.149149 10.364201 10.886736 11.211884 11.016348 7.854361 8.129757 4.769032 5.504701 4.954091 2.477962 4.289699 0.000000 3.680675 12.355296 4.878649 5.520601 2.141122 4.152191 3.242084 2.146434 2.873468 6.678186 3.943146 8.040679 8.903741 8.661014 3.468232 10.190483 9.977537 1.078954 3.147910 3.929237 10.663359 3.344937 4.076088 3.798334 3.154163 3.617568 2.552457 6.492686 6.733155 8.698285 8.249484 10.926031 10.572787 0.000000 4.884242 10.694853 4.877894 4.806678 3.551507 2.617362 3.254205 3.958918 4.095333 4.868428 3.457962 6.275926 6.731606 7.375974 2.136610 8.114889 8.660807 3.953491 3.374773 1.082584 8.971190 3.867458 2.148055 3.385020 3.493790 4.901160 4.722741 4.910523 4.177131 6.165642 7.363753 8.638409 9.530561 4.607328 0.000000 2.835624 12.963827 2.865121 6.867675 4.979589 4.609226 5.924598 4.958934 5.209584 7.133073 5.259174 8.553097 9.636967 8.979237 3.417940 10.935533 10.355874 4.321068 2.149960 3.866157 11.245596 1.081252 3.402047 2.153545 5.849504 6.263359 4.699005 6.462776 7.125110 9.569600 8.350737 11.791325 10.825708 3.708877 4.948661 0.000000 5.620263 13.068819 2.869399 7.043186 4.780102 4.570964 4.656741 4.037031 5.689484 7.143300 5.451992 8.598270 9.154255 9.584869 3.413184 10.537391 10.916239 4.424633 3.858197 2.149342 11.333275 3.397010 1.081820 2.149532 4.172223 6.620589 6.016426 6.963094 6.524486 8.620869 9.418415 11.083356 11.714373 4.828409 2.484543 4.293235 0.000000 6.837669 12.656836 6.222289 6.271696 3.129122 5.152550 2.100820 2.153671 4.464493 7.290646 5.040002 8.541206 8.800078 9.654589 4.777025 10.084723 10.844103 3.136359 5.585582 4.131772 11.024618 5.816617 4.404634 5.267697 1.079114 4.758803 5.196027 7.620644 6.822937 8.128112 9.705134 10.458108 11.726247 4.165792 3.838253 6.677286 4.347750 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852528 0.0618582 0.0584517 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= 1.43D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.92D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 651 651 651 651 651 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77449071630 -2653.77449072 1 2.646269679719e+03 -1.146098806973e+04 3.560819627559e+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. PT686S Fri Jul 23 21:57:37 2021 GINC-DEPAZ15 PAULAPLA 23-Jul-2021 0 Wavefunction imibenconazole_trans CONF71 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7744907 RMSD=3.989e-09 Dipole=-0.5442768,-0.0844221,0.2660089 Quadrupole=-16.3460958,1.9215645,14.4245313,0.9422411,0.3472504,-3.8274546 PG=C01 [X(C17H13Cl3N4S1)] 0 1.5903416456 -1.9817109271 1.9391343963 0 -8.2559845727 0.4691919243 -0.4827508236 0 6.1978105917 -2.207539172 -0.9001438605 0 -1.4918657219 1.1148929861 0.5738864807 0 2.3246377123 1.9426609152 0.8699194223 0 0.6133182181 -0.2026721484 -0.359574129 0 2.3315936764 2.8075187917 -0.1763734348 0 4.4455451838 2.2483771924 0.4129132983 0 1.074559783 1.4849672949 1.4422215896 0 -2.2374084303 -0.1417285092 -0.557657192 0 0.2188290412 0.688841055 0.4525136031 0 -3.7331731467 0.004727124 -0.5441384338 0 -4.3737456173 0.8638960757 -1.4419095388 0 -4.5102546429 -0.7044768681 0.3766567101 0 1.9402767355 -0.6483452128 -0.4387549605 0 -5.7577284734 1.0122444665 -1.4300212445 0 -5.8952038626 -0.5687400167 0.4021384808 0 3.5969422826 1.6210235657 1.2021160219 0 2.510810844 -1.5070460114 0.5130201206 0 2.7162900486 -0.3145191021 -1.5575091094 0 -6.5069672702 0.2917624187 -0.5046839802 0 3.806881777 -1.9954252446 0.3766664377 0 4.0165328614 -0.7749154886 -1.7018054585 0 4.5541019383 -1.6151762187 -0.7303600264 0 3.6240656831 2.9578691939 -0.4117335939 0 0.5165196442 2.3492271976 1.8076051933 0 1.3059079757 0.840807994 2.2932675399 0 -1.9121127241 -1.1216647126 -0.2089892481 0 -1.8138920499 0.0248016018 -1.5475115867 0 -3.7858074079 1.4248090045 -2.1604641706 0 -4.0290816551 -1.3726330942 1.0828205728 0 -6.2507713724 1.6752689151 -2.1291409881 0 -6.49426696 -1.1231362935 1.1129503926 0 3.8393424789 0.9313905127 1.9957097437 0 2.2825058233 0.3426272135 -2.300462025 0 4.2226692028 -2.6538362805 1.1268135746 0 4.6122190938 -0.4820364068 -2.5560391287 0 3.9863734478 3.600825045 -1.1990244211 Gaussian 16 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_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 CONF71 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 2600.1721932491 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 -0.0479215136 0.000000 10.431807 0.000000 5.416758 14.705485 0.000000 4.577429 6.876534 8.505436 0.000000 4.133171 10.768027 5.946323 3.916444 0.000000 3.066531 8.895567 5.958042 2.653135 3.007112 0.000000 5.287868 10.847048 6.373561 4.248142 1.357482 3.470920 0.000000 5.326836 12.856771 4.964851 6.046780 2.191019 4.614146 2.264661 0.000000 3.539889 9.581043 6.735650 2.734502 1.449037 2.511442 2.439083 3.606357 0.000000 4.926578 6.049966 8.691248 1.848059 5.214875 2.858250 5.451533 7.163552 4.196997 0.000000 3.350065 8.529093 6.779891 1.767124 2.486106 1.268820 3.057461 4.505425 1.531540 2.782695 0.000000 6.200999 4.547012 10.180634 2.739691 6.515537 4.355349 6.691210 8.534714 5.408422 1.502978 4.132753 0.000000 7.422889 4.018402 11.022025 3.525857 7.167749 5.213427 7.095127 9.117952 6.195803 2.521333 4.971039 1.398033 0.000000 6.425725 4.018280 10.888162 3.529827 7.346183 5.200466 7.710437 9.430112 6.092557 2.521003 4.930651 1.398102 2.405330 0.000000 2.748577 10.257415 4.557473 3.989242 2.928084 1.402039 3.487832 3.923354 2.972972 4.209970 2.354954 5.711886 6.569632 6.502108 0.000000 8.620273 2.726447 12.392848 4.714209 8.454587 6.573592 8.380440 10.441802 7.426534 3.805959 6.274374 2.428725 1.391962 2.787007 7.937219 0.000000 7.771244 2.726466 12.272840 4.717362 8.607656 6.563160 8.911453 10.717619 7.340102 3.805656 6.242231 2.428720 2.787076 1.391818 7.880875 2.423885 0.000000 4.189193 12.027359 5.083493 5.152359 1.353722 3.829720 2.215651 1.317779 2.537435 6.343796 3.583646 7.706647 8.431843 8.474431 3.253772 9.736972 9.774245 0.000000 1.762490 10.991859 4.010198 4.785362 3.473113 2.462375 4.372968 4.225686 3.446502 5.055297 3.174707 6.510789 7.539246 7.068102 1.403122 8.859513 8.458948 3.382211 0.000000 4.034080 11.052607 4.017044 4.928959 3.337763 2.422818 3.435498 3.666241 3.864171 5.056549 3.359201 6.536391 7.188229 7.491062 1.401873 8.578202 8.835308 3.483878 2.398215 0.000000 8.758273 1.758131 12.954315 5.195392 9.089128 7.138907 9.195487 11.163685 7.917937 4.291836 6.805162 2.788885 2.399242 2.399191 8.499652 1.391654 1.391778 10.332913 9.251581 9.302929 0.000000 2.711926 12.342029 2.718782 6.147333 4.236611 3.735621 5.054760 4.291744 4.551277 6.390821 4.481647 7.854993 8.854694 8.416728 2.442079 10.187834 9.806454 3.715393 1.391728 2.784936 10.601108 0.000000 4.538634 12.395507 2.730026 6.252408 4.106276 3.702826 4.242617 3.714349 4.862837 6.389193 4.605022 7.874388 8.552779 8.776735 2.433548 9.940020 10.134674 3.788052 2.776448 1.386873 10.644950 2.419430 0.000000 4.005549 12.980917 1.755420 6.760774 4.493285 4.202669 4.980630 4.030621 5.141810 6.951654 5.049978 8.446164 9.292931 9.177005 2.802120 10.664273 10.562461 3.888908 2.394311 2.398632 11.226513 1.388681 1.392381 0.000000 5.836272 12.138128 5.791731 5.526370 2.088491 4.365357 1.322302 1.363176 3.479450 6.632170 4.182230 7.928905 8.331325 8.955529 3.980032 9.635374 10.184098 2.095806 4.693610 3.584046 10.476383 5.018976 3.968879 4.677524 0.000000 4.464014 9.259433 7.770012 2.660687 2.076979 3.349362 2.727764 4.170441 1.091723 4.402664 2.163741 5.393261 6.056422 6.053196 4.007326 7.185815 7.183319 3.222716 4.530341 4.822710 7.675234 5.634720 5.858867 6.201599 3.866879 0.000000 2.858833 9.963642 6.589462 3.295289 2.068287 2.933616 3.319504 3.921008 1.092127 4.652767 2.143177 5.843136 6.797834 6.315778 3.175523 7.986691 7.577546 2.654842 3.183314 4.260568 8.316911 4.239392 5.091037 5.071977 4.144012 1.770404 0.000000 4.197773 6.546028 8.211436 2.406594 5.338932 2.691658 5.783476 7.222448 4.294327 1.089799 2.873400 2.167336 3.394434 2.695806 3.888152 4.564345 4.067458 6.313735 4.498007 4.887955 4.816420 5.814925 6.123526 6.505944 6.879896 4.691695 4.524184 0.000000 5.269877 6.544597 8.342051 2.406726 5.162324 2.711879 5.177701 6.925901 4.406103 1.089454 2.927969 2.165826 2.695938 3.391849 3.971933 4.067271 4.561856 6.275787 5.029454 4.542883 4.814947 6.275100 5.887037 6.626357 6.282059 4.700062 5.015038 1.765127 0.000000 7.570605 4.869334 10.698364 3.582581 6.840244 5.024361 6.578077 8.663469 6.050300 2.724072 4.838018 2.152188 1.084719 3.390526 6.328530 2.142949 3.871786 8.114828 7.442492 6.757669 3.380845 8.705399 8.119462 8.991151 7.766244 5.925381 6.789871 3.715308 2.494831 0.000000 5.716832 4.869296 10.450767 3.589466 7.169815 5.000119 7.714754 9.240119 5.860222 2.723304 4.763581 2.152134 3.390445 1.084725 6.202663 3.871722 2.142892 8.193440 6.566044 7.320586 3.380873 7.892328 8.534830 8.775961 8.919507 5.919463 5.901408 2.492652 3.711945 4.289960 0.000000 9.560723 2.861137 13.097856 5.501596 9.088647 7.333059 8.874248 11.009163 8.151768 4.677406 7.035177 3.411927 2.157276 3.869317 8.680430 1.082341 3.401379 10.396042 9.688832 9.202946 2.149090 10.995883 10.564258 11.381077 10.104799 7.858016 8.795307 5.507611 4.769511 2.477854 4.954019 0.000000 8.171941 2.861017 12.896407 5.506667 9.339767 7.316649 9.747216 11.468943 8.012351 4.677065 6.984633 3.411987 3.869395 2.157246 8.589223 3.401330 1.082352 10.458053 9.033201 9.623906 2.149149 10.364201 10.886736 11.211884 11.016348 7.854361 8.129757 4.769032 5.504701 4.954091 2.477962 4.289699 0.000000 3.680675 12.355296 4.878649 5.520601 2.141122 4.152191 3.242084 2.146434 2.873468 6.678186 3.943146 8.040679 8.903741 8.661014 3.468232 10.190483 9.977537 1.078954 3.147910 3.929237 10.663359 3.344937 4.076088 3.798334 3.154163 3.617568 2.552457 6.492686 6.733155 8.698285 8.249484 10.926031 10.572787 0.000000 4.884242 10.694853 4.877894 4.806678 3.551507 2.617362 3.254205 3.958918 4.095333 4.868428 3.457962 6.275926 6.731606 7.375974 2.136610 8.114889 8.660807 3.953491 3.374773 1.082584 8.971190 3.867458 2.148055 3.385020 3.493790 4.901160 4.722741 4.910523 4.177131 6.165642 7.363753 8.638409 9.530561 4.607328 0.000000 2.835624 12.963827 2.865121 6.867675 4.979589 4.609226 5.924598 4.958934 5.209584 7.133073 5.259174 8.553097 9.636967 8.979237 3.417940 10.935533 10.355874 4.321068 2.149960 3.866157 11.245596 1.081252 3.402047 2.153545 5.849504 6.263359 4.699005 6.462776 7.125110 9.569600 8.350737 11.791325 10.825708 3.708877 4.948661 0.000000 5.620263 13.068819 2.869399 7.043186 4.780102 4.570964 4.656741 4.037031 5.689484 7.143300 5.451992 8.598270 9.154255 9.584869 3.413184 10.537391 10.916239 4.424633 3.858197 2.149342 11.333275 3.397010 1.081820 2.149532 4.172223 6.620589 6.016426 6.963094 6.524486 8.620869 9.418415 11.083356 11.714373 4.828409 2.484543 4.293235 0.000000 6.837669 12.656836 6.222289 6.271696 3.129122 5.152550 2.100820 2.153671 4.464493 7.290646 5.040002 8.541206 8.800078 9.654589 4.777025 10.084723 10.844103 3.136359 5.585582 4.131772 11.024618 5.816617 4.404634 5.267697 1.079114 4.758803 5.196027 7.620644 6.822937 8.128112 9.705134 10.458108 11.726247 4.165792 3.838253 6.677286 4.347750 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852528 0.0618582 0.0584517 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= 1.43D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.92D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 651 651 651 651 651 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77449071630 -2653.77449072 1 2.646269679719e+03 -1.146098806973e+04 3.560819627559e+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 4.0919 303.00 0.0848 0.000 105 106 0.67059 105 110 -0.11198 105 111 0.10796 -2653.62411557 2 Singlet-A 4.5812 270.64 0.0175 0.000 102 106 0.19563 102 109 0.10599 102 111 -0.10576 105 107 -0.10913 105 108 0.61035 105 109 0.16138 3 Singlet-A 4.7892 258.88 0.0365 0.000 103 107 -0.10449 105 107 0.67862 105 108 0.10889 4 Singlet-A 4.9288 251.55 0.1053 0.000 101 107 0.22556 103 107 -0.12859 104 106 0.43526 104 108 0.14823 104 109 -0.20484 105 109 0.33870 105 110 0.15149 5 Singlet-A 4.9718 249.38 0.1285 0.000 101 107 -0.11689 103 106 -0.36896 104 109 0.11654 105 110 0.53683 6 Singlet-A 5.0354 246.23 0.0136 0.000 104 106 -0.37278 105 108 -0.18717 105 109 0.53254 7 Singlet-A 5.1208 242.12 0.0206 0.000 103 106 -0.18981 105 110 -0.18226 105 112 0.59332 105 113 -0.17229 8 Singlet-A 5.1608 240.24 0.2425 0.000 103 106 0.42625 105 109 -0.10928 105 110 0.26920 105 111 0.31905 105 112 0.24598 105 113 -0.17807 9 Singlet-A 5.1914 238.82 0.0395 0.000 103 106 0.13935 103 107 0.44300 104 106 0.30698 104 107 -0.19045 104 108 -0.12427 104 109 0.23610 105 109 0.10160 105 111 0.15096 10 Singlet-A 5.2434 236.46 0.0288 0.000 101 107 -0.27546 103 106 0.15446 103 107 -0.31362 104 106 0.18423 104 107 0.23888 104 108 -0.14620 104 109 0.35659 104 110 -0.11380 PT46315.600S Fri Jul 23 22:45:55 2021 GINC-DEPAZ15 PAULAPLA 23-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF71 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7744907 RMSD=3.900e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 1.5903416456 -1.9817109271 1.9391343963 0 -8.2559845727 0.4691919243 -0.4827508236 0 6.1978105917 -2.207539172 -0.9001438605 0 -1.4918657219 1.1148929861 0.5738864807 0 2.3246377123 1.9426609152 0.8699194223 0 0.6133182181 -0.2026721484 -0.359574129 0 2.3315936764 2.8075187917 -0.1763734348 0 4.4455451838 2.2483771924 0.4129132983 0 1.074559783 1.4849672949 1.4422215896 0 -2.2374084303 -0.1417285092 -0.557657192 0 0.2188290412 0.688841055 0.4525136031 0 -3.7331731467 0.004727124 -0.5441384338 0 -4.3737456173 0.8638960757 -1.4419095388 0 -4.5102546429 -0.7044768681 0.3766567101 0 1.9402767355 -0.6483452128 -0.4387549605 0 -5.7577284734 1.0122444665 -1.4300212445 0 -5.8952038626 -0.5687400167 0.4021384808 0 3.5969422826 1.6210235657 1.2021160219 0 2.510810844 -1.5070460114 0.5130201206 0 2.7162900486 -0.3145191021 -1.5575091094 0 -6.5069672702 0.2917624187 -0.5046839802 0 3.806881777 -1.9954252446 0.3766664377 0 4.0165328614 -0.7749154886 -1.7018054585 0 4.5541019383 -1.6151762187 -0.7303600264 0 3.6240656831 2.9578691939 -0.4117335939 0 0.5165196442 2.3492271976 1.8076051933 0 1.3059079757 0.840807994 2.2932675399 0 -1.9121127241 -1.1216647126 -0.2089892481 0 -1.8138920499 0.0248016018 -1.5475115867 0 -3.7858074079 1.4248090045 -2.1604641706 0 -4.0290816551 -1.3726330942 1.0828205728 0 -6.2507713724 1.6752689151 -2.1291409881 0 -6.49426696 -1.1231362935 1.1129503926 0 3.8393424789 0.9313905127 1.9957097437 0 2.2825058233 0.3426272135 -2.300462025 0 4.2226692028 -2.6538362805 1.1268135746 0 4.6122190938 -0.4820364068 -2.5560391287 0 3.9863734478 3.600825045 -1.1990244211 Gaussian 16 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_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 CONF71 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 2600.1721932491 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 -0.0479215136 0.000000 10.431807 0.000000 5.416758 14.705485 0.000000 4.577429 6.876534 8.505436 0.000000 4.133171 10.768027 5.946323 3.916444 0.000000 3.066531 8.895567 5.958042 2.653135 3.007112 0.000000 5.287868 10.847048 6.373561 4.248142 1.357482 3.470920 0.000000 5.326836 12.856771 4.964851 6.046780 2.191019 4.614146 2.264661 0.000000 3.539889 9.581043 6.735650 2.734502 1.449037 2.511442 2.439083 3.606357 0.000000 4.926578 6.049966 8.691248 1.848059 5.214875 2.858250 5.451533 7.163552 4.196997 0.000000 3.350065 8.529093 6.779891 1.767124 2.486106 1.268820 3.057461 4.505425 1.531540 2.782695 0.000000 6.200999 4.547012 10.180634 2.739691 6.515537 4.355349 6.691210 8.534714 5.408422 1.502978 4.132753 0.000000 7.422889 4.018402 11.022025 3.525857 7.167749 5.213427 7.095127 9.117952 6.195803 2.521333 4.971039 1.398033 0.000000 6.425725 4.018280 10.888162 3.529827 7.346183 5.200466 7.710437 9.430112 6.092557 2.521003 4.930651 1.398102 2.405330 0.000000 2.748577 10.257415 4.557473 3.989242 2.928084 1.402039 3.487832 3.923354 2.972972 4.209970 2.354954 5.711886 6.569632 6.502108 0.000000 8.620273 2.726447 12.392848 4.714209 8.454587 6.573592 8.380440 10.441802 7.426534 3.805959 6.274374 2.428725 1.391962 2.787007 7.937219 0.000000 7.771244 2.726466 12.272840 4.717362 8.607656 6.563160 8.911453 10.717619 7.340102 3.805656 6.242231 2.428720 2.787076 1.391818 7.880875 2.423885 0.000000 4.189193 12.027359 5.083493 5.152359 1.353722 3.829720 2.215651 1.317779 2.537435 6.343796 3.583646 7.706647 8.431843 8.474431 3.253772 9.736972 9.774245 0.000000 1.762490 10.991859 4.010198 4.785362 3.473113 2.462375 4.372968 4.225686 3.446502 5.055297 3.174707 6.510789 7.539246 7.068102 1.403122 8.859513 8.458948 3.382211 0.000000 4.034080 11.052607 4.017044 4.928959 3.337763 2.422818 3.435498 3.666241 3.864171 5.056549 3.359201 6.536391 7.188229 7.491062 1.401873 8.578202 8.835308 3.483878 2.398215 0.000000 8.758273 1.758131 12.954315 5.195392 9.089128 7.138907 9.195487 11.163685 7.917937 4.291836 6.805162 2.788885 2.399242 2.399191 8.499652 1.391654 1.391778 10.332913 9.251581 9.302929 0.000000 2.711926 12.342029 2.718782 6.147333 4.236611 3.735621 5.054760 4.291744 4.551277 6.390821 4.481647 7.854993 8.854694 8.416728 2.442079 10.187834 9.806454 3.715393 1.391728 2.784936 10.601108 0.000000 4.538634 12.395507 2.730026 6.252408 4.106276 3.702826 4.242617 3.714349 4.862837 6.389193 4.605022 7.874388 8.552779 8.776735 2.433548 9.940020 10.134674 3.788052 2.776448 1.386873 10.644950 2.419430 0.000000 4.005549 12.980917 1.755420 6.760774 4.493285 4.202669 4.980630 4.030621 5.141810 6.951654 5.049978 8.446164 9.292931 9.177005 2.802120 10.664273 10.562461 3.888908 2.394311 2.398632 11.226513 1.388681 1.392381 0.000000 5.836272 12.138128 5.791731 5.526370 2.088491 4.365357 1.322302 1.363176 3.479450 6.632170 4.182230 7.928905 8.331325 8.955529 3.980032 9.635374 10.184098 2.095806 4.693610 3.584046 10.476383 5.018976 3.968879 4.677524 0.000000 4.464014 9.259433 7.770012 2.660687 2.076979 3.349362 2.727764 4.170441 1.091723 4.402664 2.163741 5.393261 6.056422 6.053196 4.007326 7.185815 7.183319 3.222716 4.530341 4.822710 7.675234 5.634720 5.858867 6.201599 3.866879 0.000000 2.858833 9.963642 6.589462 3.295289 2.068287 2.933616 3.319504 3.921008 1.092127 4.652767 2.143177 5.843136 6.797834 6.315778 3.175523 7.986691 7.577546 2.654842 3.183314 4.260568 8.316911 4.239392 5.091037 5.071977 4.144012 1.770404 0.000000 4.197773 6.546028 8.211436 2.406594 5.338932 2.691658 5.783476 7.222448 4.294327 1.089799 2.873400 2.167336 3.394434 2.695806 3.888152 4.564345 4.067458 6.313735 4.498007 4.887955 4.816420 5.814925 6.123526 6.505944 6.879896 4.691695 4.524184 0.000000 5.269877 6.544597 8.342051 2.406726 5.162324 2.711879 5.177701 6.925901 4.406103 1.089454 2.927969 2.165826 2.695938 3.391849 3.971933 4.067271 4.561856 6.275787 5.029454 4.542883 4.814947 6.275100 5.887037 6.626357 6.282059 4.700062 5.015038 1.765127 0.000000 7.570605 4.869334 10.698364 3.582581 6.840244 5.024361 6.578077 8.663469 6.050300 2.724072 4.838018 2.152188 1.084719 3.390526 6.328530 2.142949 3.871786 8.114828 7.442492 6.757669 3.380845 8.705399 8.119462 8.991151 7.766244 5.925381 6.789871 3.715308 2.494831 0.000000 5.716832 4.869296 10.450767 3.589466 7.169815 5.000119 7.714754 9.240119 5.860222 2.723304 4.763581 2.152134 3.390445 1.084725 6.202663 3.871722 2.142892 8.193440 6.566044 7.320586 3.380873 7.892328 8.534830 8.775961 8.919507 5.919463 5.901408 2.492652 3.711945 4.289960 0.000000 9.560723 2.861137 13.097856 5.501596 9.088647 7.333059 8.874248 11.009163 8.151768 4.677406 7.035177 3.411927 2.157276 3.869317 8.680430 1.082341 3.401379 10.396042 9.688832 9.202946 2.149090 10.995883 10.564258 11.381077 10.104799 7.858016 8.795307 5.507611 4.769511 2.477854 4.954019 0.000000 8.171941 2.861017 12.896407 5.506667 9.339767 7.316649 9.747216 11.468943 8.012351 4.677065 6.984633 3.411987 3.869395 2.157246 8.589223 3.401330 1.082352 10.458053 9.033201 9.623906 2.149149 10.364201 10.886736 11.211884 11.016348 7.854361 8.129757 4.769032 5.504701 4.954091 2.477962 4.289699 0.000000 3.680675 12.355296 4.878649 5.520601 2.141122 4.152191 3.242084 2.146434 2.873468 6.678186 3.943146 8.040679 8.903741 8.661014 3.468232 10.190483 9.977537 1.078954 3.147910 3.929237 10.663359 3.344937 4.076088 3.798334 3.154163 3.617568 2.552457 6.492686 6.733155 8.698285 8.249484 10.926031 10.572787 0.000000 4.884242 10.694853 4.877894 4.806678 3.551507 2.617362 3.254205 3.958918 4.095333 4.868428 3.457962 6.275926 6.731606 7.375974 2.136610 8.114889 8.660807 3.953491 3.374773 1.082584 8.971190 3.867458 2.148055 3.385020 3.493790 4.901160 4.722741 4.910523 4.177131 6.165642 7.363753 8.638409 9.530561 4.607328 0.000000 2.835624 12.963827 2.865121 6.867675 4.979589 4.609226 5.924598 4.958934 5.209584 7.133073 5.259174 8.553097 9.636967 8.979237 3.417940 10.935533 10.355874 4.321068 2.149960 3.866157 11.245596 1.081252 3.402047 2.153545 5.849504 6.263359 4.699005 6.462776 7.125110 9.569600 8.350737 11.791325 10.825708 3.708877 4.948661 0.000000 5.620263 13.068819 2.869399 7.043186 4.780102 4.570964 4.656741 4.037031 5.689484 7.143300 5.451992 8.598270 9.154255 9.584869 3.413184 10.537391 10.916239 4.424633 3.858197 2.149342 11.333275 3.397010 1.081820 2.149532 4.172223 6.620589 6.016426 6.963094 6.524486 8.620869 9.418415 11.083356 11.714373 4.828409 2.484543 4.293235 0.000000 6.837669 12.656836 6.222289 6.271696 3.129122 5.152550 2.100820 2.153671 4.464493 7.290646 5.040002 8.541206 8.800078 9.654589 4.777025 10.084723 10.844103 3.136359 5.585582 4.131772 11.024618 5.816617 4.404634 5.267697 1.079114 4.758803 5.196027 7.620644 6.822937 8.128112 9.705134 10.458108 11.726247 4.165792 3.838253 6.677286 4.347750 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852528 0.0618582 0.0584517 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= 1.11D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.86D-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= 1205 1205 1205 1205 1205 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77834891036 -2653.85855556344 -0.080206653080 -2653.85811203674 0.000443526704 -2653.85918189805 -0.001069861310 -2653.85922477136 -0.000042873310 -2653.85923528844 -0.000010517079 -2653.85923713829 -0.000001849848 -2653.85923723653 -0.000000098242 -2653.85923726508 -0.000000028556 -2653.85923726755 -0.000000002465 -2653.85923726709 0.000000000458 -2653.85923726732 -0.000000000226 -2653.85923726714 0.000000000172 -2653.85923727 13 2.645893576380e+03 -1.146120526821e+04 3.561328182826e+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. PT44707.700S Fri Jul 23 23:32:30 2021 GINC-DEPAZ15 PAULAPLA 23-Jul-2021 0 Single Point imibenconazole_trans CONF71 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8592373 RMSD=3.919e-09 Dipole=-0.5682323,-0.0836688,0.2512744 Quadrupole=-16.2471944,2.1029459,14.1442485,1.0141463,0.3880577,-3.6103751 PG=C01 [X(C17H13Cl3N4S1)] 0 1.5903416456 -1.9817109271 1.9391343963 0 -8.2559845727 0.4691919243 -0.4827508236 0 6.1978105917 -2.207539172 -0.9001438605 0 -1.4918657219 1.1148929861 0.5738864807 0 2.3246377123 1.9426609152 0.8699194223 0 0.6133182181 -0.2026721484 -0.359574129 0 2.3315936764 2.8075187917 -0.1763734348 0 4.4455451838 2.2483771924 0.4129132983 0 1.074559783 1.4849672949 1.4422215896 0 -2.2374084303 -0.1417285092 -0.557657192 0 0.2188290412 0.688841055 0.4525136031 0 -3.7331731467 0.004727124 -0.5441384338 0 -4.3737456173 0.8638960757 -1.4419095388 0 -4.5102546429 -0.7044768681 0.3766567101 0 1.9402767355 -0.6483452128 -0.4387549605 0 -5.7577284734 1.0122444665 -1.4300212445 0 -5.8952038626 -0.5687400167 0.4021384808 0 3.5969422826 1.6210235657 1.2021160219 0 2.510810844 -1.5070460114 0.5130201206 0 2.7162900486 -0.3145191021 -1.5575091094 0 -6.5069672702 0.2917624187 -0.5046839802 0 3.806881777 -1.9954252446 0.3766664377 0 4.0165328614 -0.7749154886 -1.7018054585 0 4.5541019383 -1.6151762187 -0.7303600264 0 3.6240656831 2.9578691939 -0.4117335939 0 0.5165196442 2.3492271976 1.8076051933 0 1.3059079757 0.840807994 2.2932675399 0 -1.9121127241 -1.1216647126 -0.2089892481 0 -1.8138920499 0.0248016018 -1.5475115867 0 -3.7858074079 1.4248090045 -2.1604641706 0 -4.0290816551 -1.3726330942 1.0828205728 0 -6.2507713724 1.6752689151 -2.1291409881 0 -6.49426696 -1.1231362935 1.1129503926 0 3.8393424789 0.9313905127 1.9957097437 0 2.2825058233 0.3426272135 -2.300462025 0 4.2226692028 -2.6538362805 1.1268135746 0 4.6122190938 -0.4820364068 -2.5560391287 0 3.9863734478 3.600825045 -1.1990244211