Gaussian 16 GINC-DEPAZ08 PAULAPLA Optimization imibenconazole_trans CONF35 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-2568283/Gau-20134.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568283/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF35/ #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 CONF35 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 1.7263 1.7276 1.7252 1.8184 1.7508 1.336 1.4339 1.3432 1.2604 1.3884 1.3093 1.3052 1.3506 1.5137 1.0916 1.0902 1.5002 1.089 1.0921 1.3907 1.3889 1.3842 1.0834 1.3856 1.082 1.3969 1.3937 1.3866 1.0812 1.384 1.081 1.0793 1.3858 1.3822 1.0817 1.3837 1.0808 1.3865 1.0808 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 99.9569 120.5601 109.7394 129.6661 122.9118 102.5593 102.7104 112.1948 108.6622 109.3145 108.4789 110.1579 107.9239 113.5226 108.7536 103.7483 111.5158 111.3053 107.5608 120.556 113.6394 125.7428 120.8558 120.5913 118.5525 121.0673 119.8227 119.1053 121.1263 119.6847 119.1813 122.004 119.9842 117.856 119.2981 120.4862 120.2156 119.2774 120.3903 120.3262 110.0671 123.1492 126.7837 119.73 118.8893 121.3797 121.4403 118.4624 120.097 119.5915 119.7311 120.6771 119.2833 120.0202 120.6962 119.4074 120.261 120.3312 119.4378 119.9365 120.6255 114.9222 121.7571 123.3197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 63.8277 -60.9372 -175.2113 13.2541 -164.0495 178.3146 0.2507 -71.1523 168.9064 51.3528 106.4802 -13.4612 -131.0147 -0.4124 179.6566 -178.2465 1.8224 -173.4849 3.4714 74.7158 -109.9199 -0.017 179.6276 0.3694 -179.7027 -0.2219 -179.8602 -36.9323 145.9286 83.1158 -94.0233 -158.958 23.9029 58.5339 -121.6876 -178.2019 1.5765 -58.0792 121.6992 179.855 -0.9383 0.0721 179.2789 -179.6062 1.4083 0.1773 -178.8082 -0.0864 -179.9899 -179.2988 0.7978 -0.4072 -179.5103 178.5834 -0.5198 -3.9153 175.7082 -179.3739 0.2495 -176.4922 3.7007 -0.9382 179.2546 179.6548 -0.1482 -0.4415 179.7555 -179.4116 0.3911 -0.3079 179.4949 -179.9835 -0.1667 0.39 -179.7932 0.9733 -179.2773 -179.2227 0.5268 179.7799 -0.3656 -0.0357 179.8188 179.5501 -0.3037 -0.1991 179.9471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2748.6832334318 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= 1.12D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.12D-07 NBFU= 658 Berny optimization. local minimum Step number 20 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00425 0.00742 0.00952 0.01487 0.01728 0.01856 0.02084 0.02165 0.02195 0.02225 0.02251 0.02258 0.02268 0.02276 0.02281 0.02283 0.02288 0.02290 0.02291 0.02294 0.02300 0.02304 0.02354 0.02608 0.02624 0.03293 0.03643 0.04366 0.05010 0.05459 0.06470 0.06742 0.06991 0.10071 0.10500 0.11541 0.13502 0.14264 0.15914 0.15970 0.15998 0.16000 0.16000 0.16003 0.16005 0.16014 0.16045 0.19735 0.21752 0.22015 0.22378 0.22741 0.23069 0.23456 0.23622 0.23962 0.24606 0.24767 0.24880 0.24961 0.25005 0.25015 0.25204 0.26107 0.26937 0.28352 0.30084 0.31658 0.32688 0.32864 0.32943 0.33890 0.34533 0.34586 0.34810 0.34991 0.35610 0.35778 0.35794 0.35848 0.35867 0.35891 0.35905 0.36084 0.36301 0.38066 0.40916 0.43305 0.43417 0.43482 0.44801 0.46810 0.47177 0.47611 0.47829 0.48154 0.48187 0.48322 0.48411 0.49818 0.51196 0.53965 0.55116 0.58162 0.61418 0.68889 0.81835 -6.12289599e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.32293 3.32433 3.31920 3.49388 3.35067 2.56788 2.73562 2.55924 2.39746 2.64599 2.49721 2.49014 2.57699 2.88471 2.06397 2.06103 2.84754 2.05797 2.06465 2.64185 2.63873 2.62870 2.04987 2.63069 2.04672 2.65652 2.64988 2.63123 2.04553 2.62609 2.04520 2.03970 2.63082 2.62337 2.04704 2.62507 2.04323 2.63163 2.04479 2.03916 1.74847 2.10610 1.91170 2.26454 2.15281 1.78747 1.79424 1.98065 1.89200 1.89946 1.89095 1.90706 1.89185 1.99140 1.88089 1.79494 1.94511 1.94895 1.89441 2.10238 2.00018 2.17940 2.11154 2.10091 2.07069 2.11263 2.08940 2.08101 2.11372 2.08600 2.08315 2.13900 2.08685 2.05294 2.07793 2.10941 2.09585 2.07777 2.10797 2.09722 1.92402 2.14464 2.21453 2.09781 2.06363 2.12170 2.12175 2.06178 2.09964 2.08385 2.08576 2.11356 2.07750 2.09673 2.10895 2.08071 2.10487 2.09759 2.08110 2.09057 2.11150 2.00733 2.12435 2.15150 1.11634 -1.05360 -3.05293 0.23932 -2.85169 3.10564 0.00391 -1.27603 2.90560 0.85134 1.81671 -0.28485 -2.33911 -0.00525 3.13294 -3.10225 0.03594 -3.01051 0.07502 1.27697 -1.96765 -0.00145 3.13477 0.00402 -3.13400 -0.00158 -3.13770 -0.62369 2.57106 1.47846 -1.60998 -2.74681 0.44793 1.07358 -2.05718 -3.07446 0.07797 -0.95249 2.19994 -3.12489 -0.00102 0.00605 3.12993 3.13023 0.01600 -0.00078 -3.11501 -0.00124 3.13721 -3.12519 0.01325 -0.00918 -3.12817 3.10510 -0.01389 -0.07876 3.05188 -3.11922 0.01142 -3.06853 0.08015 -0.02493 3.12375 3.12655 -0.00906 -0.01192 3.13566 -3.12142 0.01418 -0.00228 3.13331 3.13620 -0.00780 0.00535 -3.13865 0.02133 -3.12650 -3.12750 0.00785 3.13707 -0.00944 -0.00210 3.13458 3.13303 -0.00363 -0.00236 -3.13901 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 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3.32291 3.32429 3.31916 3.49395 3.35061 2.56786 2.73562 2.55925 2.39748 2.64601 2.49721 2.49013 2.57699 2.88475 2.06397 2.06102 2.84751 2.05796 2.06465 2.64186 2.63872 2.62868 2.04987 2.63070 2.04672 2.65653 2.64986 2.63124 2.04554 2.62609 2.04520 2.03970 2.63082 2.62337 2.04704 2.62507 2.04323 2.63163 2.04479 2.03915 1.74851 2.10608 1.91172 2.26455 2.15277 1.78745 1.79423 1.98070 1.89202 1.89942 1.89094 1.90704 1.89185 1.99140 1.88088 1.79492 1.94513 1.94896 1.89442 2.10239 2.00024 2.17933 2.11154 2.10091 2.07068 2.11263 2.08940 2.08102 2.11372 2.08601 2.08314 2.13894 2.08690 2.05296 2.07794 2.10941 2.09583 2.07777 2.10796 2.09723 1.92402 2.14464 2.21453 2.09780 2.06365 2.12169 2.12174 2.06179 2.09963 2.08385 2.08578 2.11354 2.07752 2.09672 2.10895 2.08072 2.10487 2.09758 2.08111 2.09058 2.11149 2.00735 2.12433 2.15149 1.11631 -1.05364 -3.05297 0.23925 -2.85175 3.10562 0.00390 -1.27644 2.90515 0.85089 1.81627 -0.28531 -2.33957 -0.00524 3.13291 -3.10223 0.03592 -3.01052 0.07500 1.27721 -1.96739 -0.00144 3.13477 0.00402 -3.13396 -0.00158 -3.13770 -0.62320 2.57155 1.47900 -1.60944 -2.74629 0.44846 1.07356 -2.05720 -3.07448 0.07794 -0.95248 2.19994 -3.12488 -0.00101 0.00607 3.12993 3.13024 0.01599 -0.00078 -3.11502 -0.00125 3.13721 -3.12520 0.01326 -0.00920 -3.12818 3.10509 -0.01389 -0.07887 3.05184 -3.11936 0.01135 -3.06848 0.08019 -0.02486 3.12381 3.12653 -0.00906 -0.01195 3.13564 -3.12138 0.01420 -0.00225 3.13333 3.13628 -0.00772 0.00537 -3.13864 0.02131 -3.12650 -3.12751 0.00787 3.13709 -0.00941 -0.00207 3.13462 3.13300 -0.00366 -0.00241 -3.13907 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001470 0.000324 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.999000e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7584 1.7592 1.7564 1.8489 1.7731 1.3589 1.4476 1.3543 1.2687 1.4002 1.3215 1.3177 1.3637 1.5265 1.0922 1.0907 1.5069 1.089 1.0926 1.398 1.3964 1.391 1.0847 1.3921 1.0831 1.4058 1.4023 1.3924 1.0824 1.3897 1.0823 1.0794 1.3922 1.3882 1.0832 1.3891 1.0812 1.3926 1.0821 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 100.1797 120.6707 109.5326 129.7487 123.3471 102.4147 102.8026 113.483 108.4039 108.8312 108.3436 109.2667 108.3949 114.0986 107.7673 102.8426 111.4468 111.6666 108.5416 120.4578 114.6019 124.8703 120.9821 120.3736 118.6415 121.045 119.7141 119.2333 121.107 119.519 119.3557 122.5555 119.5678 117.6251 119.0565 120.8601 120.0831 119.0473 120.7781 120.1619 110.2381 122.8786 126.883 120.1954 118.2374 121.5643 121.5674 118.1311 120.3002 119.3955 119.5055 121.0981 119.0322 120.1339 120.8338 119.2157 120.6003 120.183 119.2381 119.7811 120.9802 115.0113 121.716 123.2719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 63.9616 -60.367 -174.9202 13.7118 -163.3897 177.9403 0.2237 -73.1109 166.4789 48.778 104.0898 -16.3205 -134.0213 -0.3007 179.5045 -177.7461 2.0591 -172.4893 4.2983 73.1647 -112.738 -0.0829 179.6088 0.2305 -179.5649 -0.0904 -179.7767 -35.7346 147.3108 84.7097 -92.2448 -157.3806 25.6648 61.5115 -117.8679 -176.1534 4.4671 -54.5735 126.0471 -179.0431 -0.0584 0.3469 179.3315 179.3491 0.9168 -0.0447 -178.477 -0.0709 179.7488 -179.0603 0.7594 -0.5258 -179.2307 177.909 -0.7959 -4.5125 174.8601 -178.7183 0.6543 -175.8139 4.5921 -1.4283 178.9777 179.1381 -0.5188 -0.683 179.66 -178.8439 0.8126 -0.1309 179.5257 179.691 -0.4468 0.3065 -179.8313 1.2221 -179.1353 -179.1927 0.4499 179.7406 -0.5408 -0.1206 179.598 179.5091 -0.2079 -0.135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0503637442 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 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5.193526 4.711113 6.818553 6.979375 7.836287 8.595398 9.906118 10.523890 4.166168 6.672066 9.335156 8.464461 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1591557 0.1400403 0.0856860 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= 666 666 666 666 666 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 2702.9475148638 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 -0.0484250925 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2767.4340833094 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 -0.0533125926 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2737.2760291085 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 -0.0495064401 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2703.9516315129 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 -0.0476187950 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2702.9867798524 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 -0.0484081871 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2700.6579956080 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 -0.0488725060 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2708.4274278541 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 -0.0490922817 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2709.4903660678 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 -0.0490890598 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2712.5205441694 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 -0.0494020890 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2714.2253737766 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 -0.0494283835 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2717.7687770028 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 -0.0496232800 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2723.5768360529 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 -0.0499680063 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2719.9707113042 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 -0.0497337302 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2721.3696475069 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 -0.0498233775 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2722.6175333704 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 -0.0498997175 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2721.9775941484 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 -0.0498601551 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2722.1773219332 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 -0.0498746239 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2722.2067960053 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 -0.0498751015 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2722.0772630736 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 -0.0498678525 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= 1.17D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.68D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 663 662 662 663 663 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.14243810264 -2653.29059887053 -0.148160767891 -2653.65758956656 -0.366990696026 -2653.72076484040 -0.063175273845 -2653.76941064870 -0.048645808294 -2653.77096120262 -0.001550553925 -2653.77128233567 -0.000321133044 -2653.77131182584 -0.000029490169 -2653.77131433002 -0.000002504189 -2653.77131496767 -0.000000637641 -2653.77131499922 -0.000000031551 -2653.77131500307 -0.000000003854 -2653.77131500374 -0.000000000669 -2653.77131500356 0.000000000181 -2653.77131500355 0.000000000007 -2653.77131500369 -0.000000000140 -2653.77131500354 0.000000000149 -2653.77131500 17 2.647054778878e+03 -1.175878785284e+04 3.709328889275e+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. -1.53179553e-01 -1.08823818e-01 3.57607056e-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 -0.010295411 0.001969968 0.011108151 -0.007853963 -0.010913174 0.005572762 0.006298061 -0.013408016 0.000168203 -0.000017923 0.011975004 0.002776330 -0.005126090 -0.009270025 0.005366872 -0.003193212 -0.001497705 -0.008215692 0.008929785 -0.004855482 -0.016067241 0.001857924 0.013904176 0.007360476 -0.000076841 -0.008121857 0.002554145 -0.004043386 0.001142205 -0.006151058 0.001729085 0.002309264 0.002878292 -0.000677378 0.001636880 -0.001907811 -0.000306808 0.004094517 0.002896261 0.001810893 -0.001090980 -0.004755430 0.001858695 -0.000388178 -0.000798724 -0.002234014 0.001770704 0.004659496 0.000229837 -0.003921122 -0.003815243 -0.009756671 -0.004062625 0.013044905 0.003942698 -0.002745679 -0.003327914 0.001906215 0.002082502 -0.004743629 0.003605449 0.004611369 -0.002273939 -0.001508572 -0.003875308 0.003689441 0.003572777 0.000170823 -0.004243192 -0.002835095 0.005972841 0.000127803 0.011101595 0.013246843 -0.005608673 -0.000512487 -0.000131768 0.000572048 0.000326198 -0.000273244 -0.000955119 0.000838528 -0.000740104 0.000025805 -0.000273519 0.000987326 0.000603977 0.000121505 0.000908370 0.000348432 0.000865639 0.000068109 -0.000676454 -0.000697575 -0.000361682 0.000943782 -0.000357516 -0.001155560 -0.000083121 -0.000301234 -0.000454039 -0.000140401 0.000087377 0.001075753 -0.000552097 -0.000152481 -0.000398188 0.000410188 0.000779003 -0.000693632 -0.000532516 0.000358907 0.000431713 -0.000259113 0.016067241 0.004913088 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77568940637 -2653.77569904365 -0.000009637278 -2653.77569903230 0.000000011350 -2653.77569913706 -0.000000104759 -2653.77569914463 -0.000000007565 -2653.77569914599 -0.000000001366 -2653.77569914626 -0.000000000267 -2653.77569914626 -0.000000000002 -2653.77569914603 0.000000000229 -2653.77569914612 -0.000000000089 -2653.77569915 10 2.646281883746e+03 -1.170491556769e+04 3.682830589580e+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) PT205501.300S Fri Jul 23 20:20:01 2021 -1.49695615e-01 -1.24672100e-01 4.39194961e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7756991 7.04E-9 5.82E-6 -2.5191803,-7.6314788,10.1506591,-9.2371494,-2.5931353,-3.5325563 C01 [X(C17H13Cl3N4S1)] -0.2142142 0.0436948 -0.4278401 0.000004916 0.000000505 -0.000002265 0.000005718 0.000008726 -0.000003178 -0.000004043 0.000006664 -0.000001815 0.000012479 -0.000004324 0.000003845 0.000014124 0.000012042 -0.000004466 -0.000006353 -0.000002936 -0.000004635 -0.000002247 -0.000013324 -0.000005033 -0.000000616 0.000002370 0.000002196 0.000004838 -0.000013103 0.000003390 -0.000016852 -0.000007187 -0.000008554 -0.000007349 0.000016221 0.000005497 0.000003267 0.000004733 -0.000003430 -0.000006560 -0.000003686 0.000006146 0.000002829 0.000005511 -0.000000273 0.000014271 -0.000004838 -0.000012206 0.000007350 0.000010371 -0.000003016 -0.000002229 0.000000672 0.000002440 -0.000000187 0.000005153 0.000003390 -0.000011583 0.000000070 0.000010112 -0.000002661 0.000001500 0.000003927 -0.000008414 -0.000017241 0.000002260 0.000001143 0.000003877 -0.000004238 -0.000004055 0.000003664 -0.000001408 0.000004965 -0.000013095 0.000001864 -0.000006582 -0.000004547 0.000007685 0.000001195 0.000000780 -0.000000055 -0.000000087 0.000003526 -0.000002478 0.000001557 0.000001038 0.000001662 0.000000393 -0.000000468 0.000001944 0.000001399 0.000000559 -0.000000314 -0.000000829 -0.000001004 0.000000549 -0.000000888 -0.000000555 0.000000825 -0.000000052 0.000000619 -0.000001090 0.000000533 0.000000440 -0.000000578 0.000000847 -0.000000049 0.000000293 -0.000000822 -0.000000562 0.000000381 0.000001258 -0.000000621 0.000000283 -0.000000674 -0.000001502 0.000000343 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-DEPAZ08 PAULAPLA Optimization imibenconazole_trans CONF35 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 CONF35 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/CONF35/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 1.7584 1.7592 1.7564 1.8489 1.7731 1.3589 1.4476 1.3543 1.2687 1.4002 1.3215 1.3177 1.3637 1.5265 1.0922 1.0907 1.5069 1.089 1.0926 1.398 1.3964 1.391 1.0847 1.3921 1.0831 1.4058 1.4023 1.3924 1.0824 1.3897 1.0823 1.0794 1.3922 1.3882 1.0832 1.3891 1.0812 1.3926 1.0821 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 100.1797 120.6707 109.5326 129.7487 123.3471 102.4147 102.8026 113.483 108.4039 108.8312 108.3436 109.2667 108.3949 114.0986 107.7673 102.8426 111.4468 111.6666 108.5416 120.4578 114.6019 124.8703 120.9821 120.3736 118.6415 121.045 119.7141 119.2333 121.107 119.519 119.3557 122.5555 119.5678 117.6251 119.0565 120.8601 120.0831 119.0473 120.7781 120.1619 110.2381 122.8786 126.883 120.1954 118.2374 121.5643 121.5674 118.1311 120.3002 119.3955 119.5055 121.0981 119.0322 120.1339 120.8338 119.2157 120.6003 120.183 119.2381 119.7811 120.9802 115.0113 121.716 123.2719 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 63.9616 -60.367 -174.9202 13.7118 -163.3897 177.9403 0.2237 -73.1109 166.4789 48.778 104.0898 -16.3205 -134.0213 -0.3007 179.5045 -177.7461 2.0591 -172.4893 4.2983 73.1647 -112.738 -0.0829 179.6088 0.2305 -179.5649 -0.0904 -179.7767 -35.7346 147.3108 84.7097 -92.2448 -157.3806 25.6648 61.5115 -117.8679 -176.1534 4.4671 -54.5735 126.0471 -179.0431 -0.0584 0.3469 179.3315 179.3491 0.9168 -0.0447 -178.477 -0.0709 179.7488 -179.0603 0.7594 -0.5258 -179.2307 177.909 -0.7959 -4.5125 174.8601 -178.7183 0.6543 -175.8139 4.5921 -1.4283 178.9777 179.1381 -0.5188 -0.683 179.66 -178.8439 0.8126 -0.1309 179.5257 179.691 -0.4468 0.3065 -179.8313 1.2221 -179.1353 -179.1927 0.4499 179.7406 -0.5408 -0.1206 179.598 179.5091 -0.2079 -0.135 -179.8521 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00119 0.00340 0.00411 0.00757 0.00878 0.01143 0.01592 0.01701 0.01712 0.01743 0.01770 0.01855 0.02053 0.02187 0.02203 0.02265 0.02413 0.02493 0.02519 0.02591 0.02657 0.02781 0.02821 0.02908 0.02960 0.03355 0.03643 0.03703 0.04813 0.05130 0.05167 0.05764 0.06966 0.07206 0.08936 0.09045 0.10046 0.10836 0.11207 0.11299 0.11543 0.11574 0.11609 0.11891 0.12137 0.12508 0.12621 0.12845 0.15204 0.15747 0.15942 0.16155 0.16560 0.16874 0.17853 0.18146 0.18459 0.19264 0.19382 0.19458 0.19592 0.20597 0.21098 0.21821 0.23386 0.23694 0.25178 0.25444 0.25628 0.25708 0.26138 0.29251 0.29840 0.31178 0.31764 0.33384 0.33529 0.33751 0.34458 0.34644 0.35450 0.35606 0.35801 0.35972 0.36057 0.36173 0.36214 0.36442 0.36800 0.37016 0.37464 0.38080 0.41286 0.41304 0.42008 0.42228 0.44926 0.45752 0.46239 0.46379 0.46487 0.49312 0.50697 0.51031 0.51546 0.60420 0.67003 0.76220 Angle between quadratic step and forces= 78.55 degrees. 1 2 0.00030806 0.00000007 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.32293 3.32433 3.31920 3.49388 3.35067 2.56788 2.73562 2.55924 2.39746 2.64599 2.49721 2.49014 2.57699 2.88471 2.06397 2.06103 2.84754 2.05797 2.06465 2.64185 2.63873 2.62870 2.04987 2.63069 2.04672 2.65652 2.64988 2.63123 2.04553 2.62609 2.04520 2.03970 2.63082 2.62337 2.04704 2.62507 2.04323 2.63163 2.04479 2.03916 1.74847 2.10610 1.91170 2.26454 2.15281 1.78747 1.79424 1.98065 1.89200 1.89946 1.89095 1.90706 1.89185 1.99140 1.88089 1.79494 1.94511 1.94895 1.89441 2.10238 2.00018 2.17940 2.11154 2.10091 2.07069 2.11263 2.08940 2.08101 2.11372 2.08600 2.08315 2.13900 2.08685 2.05294 2.07793 2.10941 2.09585 2.07777 2.10797 2.09722 1.92402 2.14464 2.21453 2.09781 2.06363 2.12170 2.12175 2.06178 2.09964 2.08385 2.08576 2.11356 2.07750 2.09673 2.10895 2.08071 2.10487 2.09759 2.08110 2.09057 2.11150 2.00733 2.12435 2.15150 1.11634 -1.05360 -3.05293 0.23932 -2.85169 3.10564 0.00391 -1.27603 2.90560 0.85134 1.81671 -0.28485 -2.33911 -0.00525 3.13294 -3.10225 0.03594 -3.01051 0.07502 1.27697 -1.96765 -0.00145 3.13477 0.00402 -3.13400 -0.00158 -3.13770 -0.62369 2.57106 1.47846 -1.60998 -2.74681 0.44793 1.07358 -2.05718 -3.07446 0.07797 -0.95249 2.19994 -3.12489 -0.00102 0.00605 3.12993 3.13023 0.01600 -0.00078 -3.11501 -0.00124 3.13721 -3.12519 0.01325 -0.00918 -3.12817 3.10510 -0.01389 -0.07876 3.05188 -3.11922 0.01142 -3.06853 0.08015 -0.02493 3.12375 3.12655 -0.00906 -0.01192 3.13566 -3.12142 0.01418 -0.00228 3.13331 3.13620 -0.00780 0.00535 -3.13865 0.02133 -3.12650 -3.12750 0.00785 3.13707 -0.00944 -0.00210 3.13458 3.13303 -0.00363 -0.00236 -3.13901 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 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0.00000 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00003 -0.00005 -0.00012 0.00002 -0.00046 -0.00051 -0.00052 -0.00064 -0.00068 -0.00069 -0.00002 -0.00003 0.00014 0.00013 0.00003 0.00006 0.00017 0.00017 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00041 0.00038 0.00046 0.00043 0.00048 0.00046 -0.00000 -0.00001 -0.00002 -0.00003 0.00004 0.00003 -0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00012 -0.00006 -0.00013 -0.00007 0.00007 0.00006 0.00007 0.00006 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00002 0.00001 0.00008 0.00007 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00004 0.00003 0.00004 0.00004 -0.00004 -0.00004 -0.00007 -0.00007 3.32290 3.32427 3.31916 3.49398 3.35061 2.56785 2.73563 2.55925 2.39748 2.64601 2.49722 2.49014 2.57699 2.88476 2.06396 2.06102 2.84750 2.05796 2.06464 2.64187 2.63872 2.62868 2.04987 2.63070 2.04672 2.65654 2.64985 2.63125 2.04554 2.62609 2.04520 2.03970 2.63081 2.62337 2.04704 2.62508 2.04323 2.63163 2.04479 2.03915 1.74850 2.10608 1.91172 2.26454 2.15276 1.78746 1.79423 1.98068 1.89202 1.89941 1.89096 1.90703 1.89188 1.99140 1.88086 1.79491 1.94514 1.94896 1.89443 2.10239 2.00024 2.17933 2.11155 2.10091 2.07068 2.11263 2.08939 2.08103 2.11372 2.08601 2.08313 2.13893 2.08690 2.05296 2.07795 2.10941 2.09582 2.07778 2.10796 2.09723 1.92401 2.14464 2.21453 2.09781 2.06364 2.12168 2.12175 2.06179 2.09963 2.08385 2.08579 2.11353 2.07752 2.09672 2.10894 2.08072 2.10487 2.09758 2.08111 2.09058 2.11148 2.00734 2.12433 2.15149 1.11630 -1.05365 -3.05298 0.23929 -2.85174 3.10552 0.00392 -1.27649 2.90510 0.85081 1.81607 -0.28552 -2.33981 -0.00527 3.13291 -3.10211 0.03606 -3.01047 0.07508 1.27713 -1.96748 -0.00146 3.13475 0.00403 -3.13398 -0.00157 -3.13769 -0.62328 2.57144 1.47892 -1.60955 -2.74633 0.44839 1.07358 -2.05719 -3.07448 0.07793 -0.95245 2.19996 -3.12489 -0.00103 0.00606 3.12992 3.13025 0.01602 -0.00077 -3.11500 -0.00125 3.13720 -3.12519 0.01326 -0.00920 -3.12818 3.10508 -0.01390 -0.07888 3.05182 -3.11935 0.01135 -3.06846 0.08021 -0.02486 3.12381 3.12654 -0.00905 -0.01194 3.13565 -3.12139 0.01420 -0.00226 3.13332 3.13628 -0.00773 0.00537 -3.13863 0.02131 -3.12649 -3.12751 0.00787 3.13710 -0.00940 -0.00206 3.13462 3.13299 -0.00367 -0.00243 -3.13908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001335 0.000308 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.272115e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7584 1.7592 1.7564 1.8489 1.7731 1.3589 1.4476 1.3543 1.2687 1.4002 1.3215 1.3177 1.3637 1.5265 1.0922 1.0907 1.5069 1.089 1.0926 1.398 1.3964 1.391 1.0847 1.3921 1.0831 1.4058 1.4023 1.3924 1.0824 1.3897 1.0823 1.0794 1.3922 1.3882 1.0832 1.3891 1.0812 1.3926 1.0821 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 100.1797 120.6707 109.5326 129.7487 123.3471 102.4147 102.8026 113.483 108.4039 108.8312 108.3436 109.2667 108.3949 114.0986 107.7673 102.8426 111.4468 111.6666 108.5416 120.4578 114.6019 124.8703 120.9821 120.3736 118.6415 121.045 119.7141 119.2333 121.107 119.519 119.3557 122.5555 119.5678 117.6251 119.0565 120.8601 120.0831 119.0473 120.7781 120.1619 110.2381 122.8786 126.883 120.1954 118.2374 121.5643 121.5674 118.1311 120.3002 119.3955 119.5055 121.0981 119.0322 120.1339 120.8338 119.2157 120.6003 120.183 119.2381 119.7811 120.9802 115.0113 121.716 123.2719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 63.9616 -60.367 -174.9202 13.7118 -163.3897 177.9403 0.2237 -73.1109 166.4789 48.778 104.0898 -16.3205 -134.0213 -0.3007 179.5045 -177.7461 2.0591 -172.4893 4.2983 73.1647 -112.738 -0.0829 179.6088 0.2305 -179.5649 -0.0904 -179.7767 -35.7346 147.3108 84.7097 -92.2448 -157.3806 25.6648 61.5115 -117.8679 -176.1534 4.4671 -54.5735 126.0471 -179.0431 -0.0584 0.3469 179.3315 179.3491 0.9168 -0.0447 -178.477 -0.0709 179.7488 -179.0603 0.7594 -0.5258 -179.2307 177.909 -0.7959 -4.5125 174.8601 -178.7183 0.6543 -175.8139 4.5921 -1.4283 178.9777 179.1381 -0.5188 -0.683 179.66 -178.8439 0.8126 -0.1309 179.5257 179.691 -0.4468 0.3065 -179.8313 1.2221 -179.1353 -179.1927 0.4499 179.7406 -0.5408 -0.1206 179.598 179.5091 -0.2079 -0.135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2722.0772630736 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 -0.0498678525 0.000000 4.634359 0.000000 5.416586 8.599362 0.000000 4.502354 6.999328 8.508993 0.000000 4.820053 8.716582 7.933348 2.993521 0.000000 3.064339 6.365991 5.955724 2.652163 3.629617 0.000000 5.876332 9.796731 8.267775 3.569726 1.358863 4.118543 0.000000 6.784452 10.342364 10.026437 4.243486 2.192067 5.679701 2.264890 0.000000 3.448311 7.544241 6.704001 2.779890 1.447627 2.480786 2.439059 3.605817 0.000000 4.696113 6.054014 8.629545 1.848881 4.744654 2.857372 5.249939 6.084948 4.190581 0.000000 3.310944 6.789776 6.790566 1.773096 2.487378 1.268680 3.151650 4.464881 1.526525 2.778669 0.000000 3.900915 4.547385 8.235178 2.822064 5.398534 3.080747 6.158402 6.910001 4.547698 1.506851 3.247267 0.000000 4.022571 4.018450 8.956369 3.353226 5.717003 4.069310 6.676054 7.010697 4.953999 2.528607 3.952386 1.398009 0.000000 3.706566 4.018369 7.413123 3.874077 6.150711 3.106254 6.857886 7.902981 5.071551 2.519568 3.757245 1.396355 2.403257 0.000000 2.748587 6.505809 4.558666 3.984457 4.235633 1.400195 4.703187 6.413041 2.913718 4.185130 2.350129 4.124671 5.022990 3.775767 0.000000 3.970811 2.727254 8.937809 4.627643 6.683186 4.871029 7.745513 8.055473 5.769948 3.811356 4.914841 2.428012 1.391047 2.784912 5.538531 0.000000 3.654073 2.726505 7.382367 5.023856 7.065467 4.098804 7.908540 8.853142 5.877279 3.806514 4.762693 2.428230 2.785891 1.392101 4.434276 2.422547 0.000000 5.514000 9.110434 9.080801 3.493178 1.354291 4.739898 2.216121 1.317725 2.537107 5.319625 3.505945 5.935069 5.972668 6.877289 5.429915 6.922268 7.726844 0.000000 1.758417 5.810707 4.012968 4.750166 4.798613 2.460718 5.525234 6.963140 3.361674 4.935303 3.153640 4.476729 5.079034 4.015864 1.405769 5.262930 4.243236 5.831988 0.000000 4.034193 7.624706 4.018076 4.954974 4.964025 2.421692 5.090174 7.085656 3.834286 5.109334 3.375128 5.237296 6.280762 4.751446 1.402255 6.824198 5.442194 6.269962 2.402202 0.000000 3.775400 1.759160 8.175680 5.316209 7.286271 4.866771 8.291597 8.904893 6.174021 4.295068 5.246258 2.788326 2.398984 2.397435 5.265359 1.392386 1.389667 7.729984 4.864372 6.438552 0.000000 2.710461 6.399901 2.719978 6.120948 5.867820 3.732146 6.506342 8.018805 4.481360 6.274933 4.470340 5.758388 6.338351 5.114140 2.441965 6.347609 5.120760 6.917259 1.392168 2.785311 5.759384 0.000000 4.539805 8.100151 2.730244 6.276790 5.992579 3.702355 6.125151 8.113382 4.837648 6.412809 4.623352 6.373281 7.344103 5.718650 2.435495 7.703095 6.164304 7.281012 2.781697 1.388226 7.152909 2.420854 0.000000 4.004764 7.540254 1.756443 6.760589 6.379037 4.199624 6.754813 8.528708 5.097822 6.899309 5.055269 6.581970 7.356452 5.860795 2.802228 7.484296 6.012961 7.559564 2.396842 2.398692 6.845152 1.389128 1.392597 0.000000 6.899985 10.662279 9.522839 4.215305 2.089228 5.300807 1.321466 1.363685 3.478319 5.988973 4.221445 6.968879 7.333278 7.830658 5.977890 8.446615 8.889487 2.095810 6.736945 6.410512 9.150475 7.736805 7.438787 8.037555 0.000000 2.890746 6.981831 6.795942 3.188950 2.070480 2.996635 3.312653 3.934178 1.092205 4.493785 2.138370 4.541653 4.665273 5.083996 3.299052 5.293781 5.674655 2.674724 3.302156 4.417896 5.752787 4.395322 5.281335 5.261072 4.144566 0.000000 3.582394 7.984338 5.859066 3.689388 2.074702 2.651929 2.656259 4.198802 1.090650 4.927541 2.149074 5.241250 5.773674 5.526549 2.581594 6.490281 6.275340 3.278610 3.030602 3.220694 6.704802 3.910278 4.047424 4.331033 3.837074 1.770378 0.000000 5.012586 6.528414 8.262991 2.415198 5.038913 2.658820 5.324716 6.504447 4.433272 1.089028 2.924775 2.157918 3.431801 2.619487 3.914616 4.585139 4.009686 5.817022 4.877437 4.583060 4.798592 6.131537 5.898360 6.553161 6.181345 4.923156 4.978916 0.000000 5.671059 6.549876 9.718821 2.347351 5.336234 3.918168 5.773682 6.345207 5.010200 1.092565 3.697074 2.163323 2.823640 3.281281 5.266706 4.154358 4.480475 5.720344 6.016466 6.149519 4.815502 7.361767 7.470808 7.989001 6.323739 5.297868 5.827197 1.770988 0.000000 4.626250 4.868437 9.711942 3.161752 5.487662 4.543944 6.459731 6.473806 4.978643 2.733835 4.128572 2.152780 1.084746 3.388860 5.617604 2.141381 3.870580 5.517960 5.741139 6.887852 3.380247 7.051032 8.017957 8.076443 6.935646 4.671285 5.925347 3.787863 2.740933 0.000000 4.115607 4.868239 7.006239 4.080191 6.256847 2.870081 6.779717 8.092327 5.172297 2.715618 3.777051 2.147834 3.386173 1.083080 3.446183 3.867729 2.142266 7.143563 3.948997 4.151169 3.377532 4.956800 5.126160 5.460732 7.835515 5.381691 5.474791 2.358880 3.535433 4.286040 0.000000 4.552563 2.861234 9.679467 5.306201 7.181802 5.779922 8.324853 8.374489 6.361261 4.683954 5.681955 3.411476 2.156717 3.867331 6.422225 1.082450 3.399909 7.240907 6.030267 7.751170 2.149746 7.066390 8.593841 8.281341 8.918351 5.752504 7.130631 5.546089 4.902128 2.476128 4.950109 0.000000 4.044204 2.862430 6.970214 5.904772 7.793801 4.589545 8.583235 9.688018 6.523071 4.675221 5.439415 3.410540 3.868099 2.156663 4.652528 3.400709 1.082275 8.553087 4.369547 5.472996 2.147987 4.989483 5.995074 5.768928 9.642239 6.352863 6.770552 4.688890 5.386999 4.952739 2.476949 4.289140 0.000000 5.244396 8.594391 9.283224 3.716919 2.141543 5.027441 3.243054 2.146790 2.873539 5.430423 3.809311 5.816760 5.610893 6.802515 5.698360 6.429983 7.504767 1.079363 5.877878 6.706397 7.322018 6.970841 7.676379 7.783837 3.154726 2.585574 3.711069 6.084839 5.808048 5.092131 7.222619 6.610049 8.370922 0.000000 4.885640 8.294395 4.878930 4.859412 5.000991 2.618559 4.870419 6.992999 4.095838 4.998586 3.489908 5.406130 6.570330 5.021642 2.138253 7.280172 5.912371 6.336884 3.379568 1.083249 6.976689 3.868464 2.148959 3.385390 6.164036 4.873547 3.557893 4.313579 5.954855 7.110309 4.292793 8.246222 5.995423 6.907542 0.000000 2.834256 6.193334 2.865661 6.827789 6.513663 4.605764 7.274305 8.601136 5.133906 6.973858 5.242127 6.283409 6.674376 5.624838 3.417974 6.475807 5.384214 7.440285 2.149076 3.866508 5.833791 1.081229 3.403031 2.153693 8.447242 4.839748 4.625951 6.938926 8.040490 7.395442 5.614248 7.076025 5.197601 7.360970 4.949617 0.000000 5.621774 9.066115 2.870131 7.083625 6.717917 4.571076 6.667187 8.763004 5.684208 7.203199 5.480354 7.269915 8.313020 6.585765 3.415517 8.709703 7.070139 8.038253 3.863741 2.151125 8.128296 3.398899 1.082057 2.150667 7.964081 6.220345 4.834557 6.581204 8.227698 8.983496 5.887041 9.625392 6.833743 8.521354 2.485590 4.294626 0.000000 7.905747 11.658094 10.199454 5.026607 3.129904 6.105306 2.099990 2.153747 4.463451 6.720607 5.105620 7.815887 8.249284 8.668193 6.771559 9.412274 9.788429 3.136189 7.624852 7.044837 10.109791 8.579728 8.051099 8.757919 1.079075 5.193526 4.711113 6.818553 6.979375 7.836287 8.595398 9.906118 10.523890 4.166168 6.672066 9.335156 8.464461 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1591557 0.1400403 0.0856860 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= 1.17D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.68D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 663 662 662 663 663 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77569914629 -2653.77569915 1 2.646281884548e+03 -1.170491557185e+04 3.682830592937e+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. 11710 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= 760000000 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 74.68% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 3.30D+02 5.98D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 8.30D+01 1.54D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 7.48D-01 5.88D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 5.37D-03 5.03D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 1.84D-05 3.15D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 3.57D-08 1.10D-05. 68 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 5.48D-11 5.12D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 6.78D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 755 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.542 -34.171 313.879 26.311 21.766 222.336 464.056 -69.990 468.768 54.556 58.556 399.585 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT105366.800S Fri Jul 23 22:10:05 2021 -1.49695294e-01 -1.24672558e-01 4.39194603e-01 3.19541821e+02 -3.41712962e+01 3.13878743e+02 2.63113832e+01 2.17663962e+01 2.22336142e+02 -2.1506 -0.0014 0.0016 0.0016 1.6971 4.5323 13.6260 17.1739 29.8054 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 13.6237 17.1671 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-2653.5613339 -2.5191817,-7.6314821,10.1506638,-9.2371509,-2.5931371,-3.5325591 C01 [X(C17H13Cl3N4S1)] -0.2142144 0.0436953 -0.4278396 -0.3480608 0.1120121 0.2850398 0.0898553 -0.1183669 -0.103295 0.3193396 -0.1290562 -0.3267879 -0.3733969 -0.3022659 0.1522673 -0.4112351 -0.492871 0.1950653 0.2192009 0.2096107 -0.1863534 -0.2377442 0.3409951 0.0374671 0.3728217 -0.8087175 -0.0537919 0.0046228 0.0156803 -0.0718053 -0.4271632 0.2177991 0.0323203 0.3475835 -0.5004567 0.0842285 -0.079932 0.1142524 -0.0505066 -0.2518057 -0.3026702 -0.1727054 -0.2183922 -0.6439144 -0.1936644 -0.1091407 -0.0799346 -0.1201674 -0.6667983 0.3308152 -0.0444513 0.7576521 -1.6828453 -0.1637784 0.0050438 -0.4239705 -0.4062662 -0.1249775 0.1910801 0.1433447 0.0693496 -0.2036759 -0.0799378 -0.0854345 -0.3515349 -0.438849 -0.4783939 -0.2590015 -0.0209754 -0.2472469 -0.69835 -0.1451622 0.0870316 -0.0035474 -0.3821768 0.2348729 0.3098142 0.0614835 0.347792 0.5770881 0.2040913 0.0363501 -0.0394026 0.1123347 0.5284824 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0.000769 0.0580375 -0.0016405 0.0947574 -0.014233 0.0113057 0.0782242 -0.0081206 0.0652752 -0.0171874 0.081795 -0.0124028 0.0880827 -0.0171246 0.014179 0.1214532 -0.0047581 0.0213051 -0.0324639 -0.0117222 -0.0514329 0.0343547 -0.0361861 0.0741522 0.0821848 -0.0410459 0.0585818 -0.0427133 0.078293 0.0141903 0.0676214 0.0461132 0.108223 0.0934158 0.0159974 0.0309578 0.000369 0.0299891 0.0683859 0.0336358 0.0703259 0.0486638 0.1029053 -0.0004379 0.0363885 0.0038368 0.0575469 0.0290829 0.0284486 0.0390502 0.0704716 0.0604376 0.0415495 0.0704736 0.0412287 0.0658088 -0.0190143 0.068419 -0.0159988 0.0570569 0.0713176 -0.0462229 0.0501287 -0.0572489 0.05483 0.0071891 0.0485342 0.0119734 0.0783845 278.966661|2.26355|348.6875764|-36.7276906|17.0796886|228.1024686 0.000004910 0.000000504 -0.000002267 0.000005712 0.000008725 -0.000003182 -0.000004039 0.000006657 -0.000001816 0.000012489 -0.000004337 0.000003818 0.000014134 0.000012060 -0.000004474 -0.000006351 -0.000002937 -0.000004626 -0.000002270 -0.000013340 -0.000005014 -0.000000617 0.000002384 0.000002208 0.000004833 -0.000013114 0.000003404 -0.000016848 -0.000007182 -0.000008536 -0.000007355 0.000016246 0.000005508 0.000003262 0.000004749 -0.000003425 -0.000006547 -0.000003688 0.000006150 0.000002812 0.000005497 -0.000000278 0.000014251 -0.000004873 -0.000012160 0.000007371 0.000010402 -0.000003016 -0.000002199 0.000000683 0.000002407 -0.000000197 0.000005116 0.000003383 -0.000011571 0.000000110 0.000010073 -0.000002659 0.000001510 0.000003922 -0.000008447 -0.000017272 0.000002291 0.000001152 0.000003883 -0.000004249 -0.000004066 0.000003670 -0.000001396 0.000004971 -0.000013113 0.000001868 -0.000006572 -0.000004546 0.000007669 0.000001204 0.000000786 -0.000000069 -0.000000097 0.000003537 -0.000002475 0.000001555 0.000001038 0.000001661 0.000000392 -0.000000470 0.000001943 0.000001398 0.000000549 -0.000000320 -0.000000830 -0.000001004 0.000000551 -0.000000888 -0.000000557 0.000000824 -0.000000052 0.000000617 -0.000001089 0.000000539 0.000000444 -0.000000583 0.000000847 -0.000000051 0.000000294 -0.000000820 -0.000000562 0.000000380 0.000001262 -0.000000624 0.000000279 -0.000000670 -0.000001495 0.000000342 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 CONF35 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 2722.0772630736 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 -0.0498678525 0.000000 4.634359 0.000000 5.416586 8.599362 0.000000 4.502354 6.999328 8.508993 0.000000 4.820053 8.716582 7.933348 2.993521 0.000000 3.064339 6.365991 5.955724 2.652163 3.629617 0.000000 5.876332 9.796731 8.267775 3.569726 1.358863 4.118543 0.000000 6.784452 10.342364 10.026437 4.243486 2.192067 5.679701 2.264890 0.000000 3.448311 7.544241 6.704001 2.779890 1.447627 2.480786 2.439059 3.605817 0.000000 4.696113 6.054014 8.629545 1.848881 4.744654 2.857372 5.249939 6.084948 4.190581 0.000000 3.310944 6.789776 6.790566 1.773096 2.487378 1.268680 3.151650 4.464881 1.526525 2.778669 0.000000 3.900915 4.547385 8.235178 2.822064 5.398534 3.080747 6.158402 6.910001 4.547698 1.506851 3.247267 0.000000 4.022571 4.018450 8.956369 3.353226 5.717003 4.069310 6.676054 7.010697 4.953999 2.528607 3.952386 1.398009 0.000000 3.706566 4.018369 7.413123 3.874077 6.150711 3.106254 6.857886 7.902981 5.071551 2.519568 3.757245 1.396355 2.403257 0.000000 2.748587 6.505809 4.558666 3.984457 4.235633 1.400195 4.703187 6.413041 2.913718 4.185130 2.350129 4.124671 5.022990 3.775767 0.000000 3.970811 2.727254 8.937809 4.627643 6.683186 4.871029 7.745513 8.055473 5.769948 3.811356 4.914841 2.428012 1.391047 2.784912 5.538531 0.000000 3.654073 2.726505 7.382367 5.023856 7.065467 4.098804 7.908540 8.853142 5.877279 3.806514 4.762693 2.428230 2.785891 1.392101 4.434276 2.422547 0.000000 5.514000 9.110434 9.080801 3.493178 1.354291 4.739898 2.216121 1.317725 2.537107 5.319625 3.505945 5.935069 5.972668 6.877289 5.429915 6.922268 7.726844 0.000000 1.758417 5.810707 4.012968 4.750166 4.798613 2.460718 5.525234 6.963140 3.361674 4.935303 3.153640 4.476729 5.079034 4.015864 1.405769 5.262930 4.243236 5.831988 0.000000 4.034193 7.624706 4.018076 4.954974 4.964025 2.421692 5.090174 7.085656 3.834286 5.109334 3.375128 5.237296 6.280762 4.751446 1.402255 6.824198 5.442194 6.269962 2.402202 0.000000 3.775400 1.759160 8.175680 5.316209 7.286271 4.866771 8.291597 8.904893 6.174021 4.295068 5.246258 2.788326 2.398984 2.397435 5.265359 1.392386 1.389667 7.729984 4.864372 6.438552 0.000000 2.710461 6.399901 2.719978 6.120948 5.867820 3.732146 6.506342 8.018805 4.481360 6.274933 4.470340 5.758388 6.338351 5.114140 2.441965 6.347609 5.120760 6.917259 1.392168 2.785311 5.759384 0.000000 4.539805 8.100151 2.730244 6.276790 5.992579 3.702355 6.125151 8.113382 4.837648 6.412809 4.623352 6.373281 7.344103 5.718650 2.435495 7.703095 6.164304 7.281012 2.781697 1.388226 7.152909 2.420854 0.000000 4.004764 7.540254 1.756443 6.760589 6.379037 4.199624 6.754813 8.528708 5.097822 6.899309 5.055269 6.581970 7.356452 5.860795 2.802228 7.484296 6.012961 7.559564 2.396842 2.398692 6.845152 1.389128 1.392597 0.000000 6.899985 10.662279 9.522839 4.215305 2.089228 5.300807 1.321466 1.363685 3.478319 5.988973 4.221445 6.968879 7.333278 7.830658 5.977890 8.446615 8.889487 2.095810 6.736945 6.410512 9.150475 7.736805 7.438787 8.037555 0.000000 2.890746 6.981831 6.795942 3.188950 2.070480 2.996635 3.312653 3.934178 1.092205 4.493785 2.138370 4.541653 4.665273 5.083996 3.299052 5.293781 5.674655 2.674724 3.302156 4.417896 5.752787 4.395322 5.281335 5.261072 4.144566 0.000000 3.582394 7.984338 5.859066 3.689388 2.074702 2.651929 2.656259 4.198802 1.090650 4.927541 2.149074 5.241250 5.773674 5.526549 2.581594 6.490281 6.275340 3.278610 3.030602 3.220694 6.704802 3.910278 4.047424 4.331033 3.837074 1.770378 0.000000 5.012586 6.528414 8.262991 2.415198 5.038913 2.658820 5.324716 6.504447 4.433272 1.089028 2.924775 2.157918 3.431801 2.619487 3.914616 4.585139 4.009686 5.817022 4.877437 4.583060 4.798592 6.131537 5.898360 6.553161 6.181345 4.923156 4.978916 0.000000 5.671059 6.549876 9.718821 2.347351 5.336234 3.918168 5.773682 6.345207 5.010200 1.092565 3.697074 2.163323 2.823640 3.281281 5.266706 4.154358 4.480475 5.720344 6.016466 6.149519 4.815502 7.361767 7.470808 7.989001 6.323739 5.297868 5.827197 1.770988 0.000000 4.626250 4.868437 9.711942 3.161752 5.487662 4.543944 6.459731 6.473806 4.978643 2.733835 4.128572 2.152780 1.084746 3.388860 5.617604 2.141381 3.870580 5.517960 5.741139 6.887852 3.380247 7.051032 8.017957 8.076443 6.935646 4.671285 5.925347 3.787863 2.740933 0.000000 4.115607 4.868239 7.006239 4.080191 6.256847 2.870081 6.779717 8.092327 5.172297 2.715618 3.777051 2.147834 3.386173 1.083080 3.446183 3.867729 2.142266 7.143563 3.948997 4.151169 3.377532 4.956800 5.126160 5.460732 7.835515 5.381691 5.474791 2.358880 3.535433 4.286040 0.000000 4.552563 2.861234 9.679467 5.306201 7.181802 5.779922 8.324853 8.374489 6.361261 4.683954 5.681955 3.411476 2.156717 3.867331 6.422225 1.082450 3.399909 7.240907 6.030267 7.751170 2.149746 7.066390 8.593841 8.281341 8.918351 5.752504 7.130631 5.546089 4.902128 2.476128 4.950109 0.000000 4.044204 2.862430 6.970214 5.904772 7.793801 4.589545 8.583235 9.688018 6.523071 4.675221 5.439415 3.410540 3.868099 2.156663 4.652528 3.400709 1.082275 8.553087 4.369547 5.472996 2.147987 4.989483 5.995074 5.768928 9.642239 6.352863 6.770552 4.688890 5.386999 4.952739 2.476949 4.289140 0.000000 5.244396 8.594391 9.283224 3.716919 2.141543 5.027441 3.243054 2.146790 2.873539 5.430423 3.809311 5.816760 5.610893 6.802515 5.698360 6.429983 7.504767 1.079363 5.877878 6.706397 7.322018 6.970841 7.676379 7.783837 3.154726 2.585574 3.711069 6.084839 5.808048 5.092131 7.222619 6.610049 8.370922 0.000000 4.885640 8.294395 4.878930 4.859412 5.000991 2.618559 4.870419 6.992999 4.095838 4.998586 3.489908 5.406130 6.570330 5.021642 2.138253 7.280172 5.912371 6.336884 3.379568 1.083249 6.976689 3.868464 2.148959 3.385390 6.164036 4.873547 3.557893 4.313579 5.954855 7.110309 4.292793 8.246222 5.995423 6.907542 0.000000 2.834256 6.193334 2.865661 6.827789 6.513663 4.605764 7.274305 8.601136 5.133906 6.973858 5.242127 6.283409 6.674376 5.624838 3.417974 6.475807 5.384214 7.440285 2.149076 3.866508 5.833791 1.081229 3.403031 2.153693 8.447242 4.839748 4.625951 6.938926 8.040490 7.395442 5.614248 7.076025 5.197601 7.360970 4.949617 0.000000 5.621774 9.066115 2.870131 7.083625 6.717917 4.571076 6.667187 8.763004 5.684208 7.203199 5.480354 7.269915 8.313020 6.585765 3.415517 8.709703 7.070139 8.038253 3.863741 2.151125 8.128296 3.398899 1.082057 2.150667 7.964081 6.220345 4.834557 6.581204 8.227698 8.983496 5.887041 9.625392 6.833743 8.521354 2.485590 4.294626 0.000000 7.905747 11.658094 10.199454 5.026607 3.129904 6.105306 2.099990 2.153747 4.463451 6.720607 5.105620 7.815887 8.249284 8.668193 6.771559 9.412274 9.788429 3.136189 7.624852 7.044837 10.109791 8.579728 8.051099 8.757919 1.079075 5.193526 4.711113 6.818553 6.979375 7.836287 8.595398 9.906118 10.523890 4.166168 6.672066 9.335156 8.464461 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1591557 0.1400403 0.0856860 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= 1.17D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.68D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 663 662 662 663 663 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77569914627 -2653.77569914604 0.000000000231 -2653.77569915 2 2.646281884029e+03 -1.170491557335e+04 3.682830594957e+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. PT1262S Fri Jul 23 22:11:25 2021 GINC-DEPAZ08 PAULAPLA 23-Jul-2021 0 Wavefunction imibenconazole_trans CONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7756991 RMSD=5.950e-09 Dipole=-0.2142143,0.0436949,-0.4278399 Quadrupole=-2.5191805,-7.6314799,10.1506605,-9.2371503,-2.593136,-3.5325575 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.3846707903 -1.2328318843 1.2681373761 0 -4.9209828102 -2.1087292805 0.9048684196 0 3.0341759008 -4.8431469486 -0.8804702514 0 -0.2719538914 2.977453516 -0.3230843946 0 2.2929095574 2.7746303061 1.2071137489 0 0.5207079954 0.5535162971 -1.0512212527 0 3.2118491993 3.3272134839 0.3724222975 0 2.7475710232 4.7289415283 2.0897839457 0 1.7152414475 1.4795813616 0.9159572273 0 -1.6271530886 2.397636187 -1.4391528922 0 0.7127384209 1.5055551324 -0.2349522313 0 -2.4656997153 1.2862253407 -0.8627792542 0 -3.2016584557 1.4744244141 0.310836906 0 -2.5112194342 0.038779021 -1.4885685314 0 1.1531717574 -0.6911420527 -0.9446310684 0 -3.9605615175 0.4433291954 0.8548222575 0 -3.2701079514 -1.0027440671 -0.9620104041 0 2.0295706555 3.6319366301 2.2218963338 0 0.8050272915 -1.6349545068 0.0373053351 0 2.0872409933 -1.078127143 -1.9162668008 0 -3.982511553 -0.7917824544 0.2123616085 0 1.3726397728 -2.9059480714 0.0601876734 0 2.6749263006 -2.3357077958 -1.8992533185 0 2.3095237912 -3.2433988663 -0.908343065 0 3.4510249544 4.4936962162 0.9454718077 0 1.2017161956 1.1219441896 1.8111099485 0 2.5184975551 0.781297161 0.6778472689 0 -1.1756821486 2.1057249013 -2.3862243129 0 -2.2146730566 3.3047555163 -1.5993182517 0 -3.1702282837 2.433172194 0.8172847015 0 -1.9270241684 -0.130298356 -2.3847775249 0 -4.5260678852 0.5911479501 1.765893063 0 -3.2917631092 -1.9712009813 -1.4446496932 0 1.3219785644 3.4114029447 3.0065633781 0 2.3488078265 -0.3630064843 -2.686730035 0 1.0859077393 -3.6147876809 0.8246394642 0 3.4043584149 -2.6130146766 -2.6488382511 0 4.1573416442 5.1956919339 0.5298742683 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 CONF35 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 2722.0772630736 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 -0.0498678525 0.000000 4.634359 0.000000 5.416586 8.599362 0.000000 4.502354 6.999328 8.508993 0.000000 4.820053 8.716582 7.933348 2.993521 0.000000 3.064339 6.365991 5.955724 2.652163 3.629617 0.000000 5.876332 9.796731 8.267775 3.569726 1.358863 4.118543 0.000000 6.784452 10.342364 10.026437 4.243486 2.192067 5.679701 2.264890 0.000000 3.448311 7.544241 6.704001 2.779890 1.447627 2.480786 2.439059 3.605817 0.000000 4.696113 6.054014 8.629545 1.848881 4.744654 2.857372 5.249939 6.084948 4.190581 0.000000 3.310944 6.789776 6.790566 1.773096 2.487378 1.268680 3.151650 4.464881 1.526525 2.778669 0.000000 3.900915 4.547385 8.235178 2.822064 5.398534 3.080747 6.158402 6.910001 4.547698 1.506851 3.247267 0.000000 4.022571 4.018450 8.956369 3.353226 5.717003 4.069310 6.676054 7.010697 4.953999 2.528607 3.952386 1.398009 0.000000 3.706566 4.018369 7.413123 3.874077 6.150711 3.106254 6.857886 7.902981 5.071551 2.519568 3.757245 1.396355 2.403257 0.000000 2.748587 6.505809 4.558666 3.984457 4.235633 1.400195 4.703187 6.413041 2.913718 4.185130 2.350129 4.124671 5.022990 3.775767 0.000000 3.970811 2.727254 8.937809 4.627643 6.683186 4.871029 7.745513 8.055473 5.769948 3.811356 4.914841 2.428012 1.391047 2.784912 5.538531 0.000000 3.654073 2.726505 7.382367 5.023856 7.065467 4.098804 7.908540 8.853142 5.877279 3.806514 4.762693 2.428230 2.785891 1.392101 4.434276 2.422547 0.000000 5.514000 9.110434 9.080801 3.493178 1.354291 4.739898 2.216121 1.317725 2.537107 5.319625 3.505945 5.935069 5.972668 6.877289 5.429915 6.922268 7.726844 0.000000 1.758417 5.810707 4.012968 4.750166 4.798613 2.460718 5.525234 6.963140 3.361674 4.935303 3.153640 4.476729 5.079034 4.015864 1.405769 5.262930 4.243236 5.831988 0.000000 4.034193 7.624706 4.018076 4.954974 4.964025 2.421692 5.090174 7.085656 3.834286 5.109334 3.375128 5.237296 6.280762 4.751446 1.402255 6.824198 5.442194 6.269962 2.402202 0.000000 3.775400 1.759160 8.175680 5.316209 7.286271 4.866771 8.291597 8.904893 6.174021 4.295068 5.246258 2.788326 2.398984 2.397435 5.265359 1.392386 1.389667 7.729984 4.864372 6.438552 0.000000 2.710461 6.399901 2.719978 6.120948 5.867820 3.732146 6.506342 8.018805 4.481360 6.274933 4.470340 5.758388 6.338351 5.114140 2.441965 6.347609 5.120760 6.917259 1.392168 2.785311 5.759384 0.000000 4.539805 8.100151 2.730244 6.276790 5.992579 3.702355 6.125151 8.113382 4.837648 6.412809 4.623352 6.373281 7.344103 5.718650 2.435495 7.703095 6.164304 7.281012 2.781697 1.388226 7.152909 2.420854 0.000000 4.004764 7.540254 1.756443 6.760589 6.379037 4.199624 6.754813 8.528708 5.097822 6.899309 5.055269 6.581970 7.356452 5.860795 2.802228 7.484296 6.012961 7.559564 2.396842 2.398692 6.845152 1.389128 1.392597 0.000000 6.899985 10.662279 9.522839 4.215305 2.089228 5.300807 1.321466 1.363685 3.478319 5.988973 4.221445 6.968879 7.333278 7.830658 5.977890 8.446615 8.889487 2.095810 6.736945 6.410512 9.150475 7.736805 7.438787 8.037555 0.000000 2.890746 6.981831 6.795942 3.188950 2.070480 2.996635 3.312653 3.934178 1.092205 4.493785 2.138370 4.541653 4.665273 5.083996 3.299052 5.293781 5.674655 2.674724 3.302156 4.417896 5.752787 4.395322 5.281335 5.261072 4.144566 0.000000 3.582394 7.984338 5.859066 3.689388 2.074702 2.651929 2.656259 4.198802 1.090650 4.927541 2.149074 5.241250 5.773674 5.526549 2.581594 6.490281 6.275340 3.278610 3.030602 3.220694 6.704802 3.910278 4.047424 4.331033 3.837074 1.770378 0.000000 5.012586 6.528414 8.262991 2.415198 5.038913 2.658820 5.324716 6.504447 4.433272 1.089028 2.924775 2.157918 3.431801 2.619487 3.914616 4.585139 4.009686 5.817022 4.877437 4.583060 4.798592 6.131537 5.898360 6.553161 6.181345 4.923156 4.978916 0.000000 5.671059 6.549876 9.718821 2.347351 5.336234 3.918168 5.773682 6.345207 5.010200 1.092565 3.697074 2.163323 2.823640 3.281281 5.266706 4.154358 4.480475 5.720344 6.016466 6.149519 4.815502 7.361767 7.470808 7.989001 6.323739 5.297868 5.827197 1.770988 0.000000 4.626250 4.868437 9.711942 3.161752 5.487662 4.543944 6.459731 6.473806 4.978643 2.733835 4.128572 2.152780 1.084746 3.388860 5.617604 2.141381 3.870580 5.517960 5.741139 6.887852 3.380247 7.051032 8.017957 8.076443 6.935646 4.671285 5.925347 3.787863 2.740933 0.000000 4.115607 4.868239 7.006239 4.080191 6.256847 2.870081 6.779717 8.092327 5.172297 2.715618 3.777051 2.147834 3.386173 1.083080 3.446183 3.867729 2.142266 7.143563 3.948997 4.151169 3.377532 4.956800 5.126160 5.460732 7.835515 5.381691 5.474791 2.358880 3.535433 4.286040 0.000000 4.552563 2.861234 9.679467 5.306201 7.181802 5.779922 8.324853 8.374489 6.361261 4.683954 5.681955 3.411476 2.156717 3.867331 6.422225 1.082450 3.399909 7.240907 6.030267 7.751170 2.149746 7.066390 8.593841 8.281341 8.918351 5.752504 7.130631 5.546089 4.902128 2.476128 4.950109 0.000000 4.044204 2.862430 6.970214 5.904772 7.793801 4.589545 8.583235 9.688018 6.523071 4.675221 5.439415 3.410540 3.868099 2.156663 4.652528 3.400709 1.082275 8.553087 4.369547 5.472996 2.147987 4.989483 5.995074 5.768928 9.642239 6.352863 6.770552 4.688890 5.386999 4.952739 2.476949 4.289140 0.000000 5.244396 8.594391 9.283224 3.716919 2.141543 5.027441 3.243054 2.146790 2.873539 5.430423 3.809311 5.816760 5.610893 6.802515 5.698360 6.429983 7.504767 1.079363 5.877878 6.706397 7.322018 6.970841 7.676379 7.783837 3.154726 2.585574 3.711069 6.084839 5.808048 5.092131 7.222619 6.610049 8.370922 0.000000 4.885640 8.294395 4.878930 4.859412 5.000991 2.618559 4.870419 6.992999 4.095838 4.998586 3.489908 5.406130 6.570330 5.021642 2.138253 7.280172 5.912371 6.336884 3.379568 1.083249 6.976689 3.868464 2.148959 3.385390 6.164036 4.873547 3.557893 4.313579 5.954855 7.110309 4.292793 8.246222 5.995423 6.907542 0.000000 2.834256 6.193334 2.865661 6.827789 6.513663 4.605764 7.274305 8.601136 5.133906 6.973858 5.242127 6.283409 6.674376 5.624838 3.417974 6.475807 5.384214 7.440285 2.149076 3.866508 5.833791 1.081229 3.403031 2.153693 8.447242 4.839748 4.625951 6.938926 8.040490 7.395442 5.614248 7.076025 5.197601 7.360970 4.949617 0.000000 5.621774 9.066115 2.870131 7.083625 6.717917 4.571076 6.667187 8.763004 5.684208 7.203199 5.480354 7.269915 8.313020 6.585765 3.415517 8.709703 7.070139 8.038253 3.863741 2.151125 8.128296 3.398899 1.082057 2.150667 7.964081 6.220345 4.834557 6.581204 8.227698 8.983496 5.887041 9.625392 6.833743 8.521354 2.485590 4.294626 0.000000 7.905747 11.658094 10.199454 5.026607 3.129904 6.105306 2.099990 2.153747 4.463451 6.720607 5.105620 7.815887 8.249284 8.668193 6.771559 9.412274 9.788429 3.136189 7.624852 7.044837 10.109791 8.579728 8.051099 8.757919 1.079075 5.193526 4.711113 6.818553 6.979375 7.836287 8.595398 9.906118 10.523890 4.166168 6.672066 9.335156 8.464461 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1591557 0.1400403 0.0856860 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= 1.17D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.68D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 663 662 662 663 663 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77569914626 -2653.77569914596 0.000000000305 -2653.77569915 2 2.646281884029e+03 -1.170491557335e+04 3.682830594957e+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 4.0885 303.25 0.0783 0.000 105 106 0.67218 105 110 -0.11205 -2653.62545091 2 Singlet-A 4.5758 270.96 0.0189 0.000 101 106 -0.14155 102 106 -0.15226 104 106 0.13190 105 107 0.61750 3 Singlet-A 4.6428 267.05 0.0467 0.000 104 106 0.68090 105 107 -0.12810 4 Singlet-A 4.7838 259.18 0.0286 0.000 103 108 0.12257 104 109 -0.14694 105 108 0.65558 5 Singlet-A 4.9603 249.95 0.1010 0.000 103 106 0.58022 104 107 -0.11892 104 109 0.16609 105 108 0.12206 105 109 0.10046 105 110 0.20839 6 Singlet-A 5.0372 246.14 0.0138 0.000 101 108 -0.17416 101 109 0.10184 102 108 0.18852 104 108 0.42497 104 109 0.36293 104 110 -0.16631 105 108 0.12541 7 Singlet-A 5.0747 244.32 0.0200 0.000 105 109 0.66391 105 112 -0.12290 8 Singlet-A 5.0836 243.89 0.0082 0.000 103 106 0.15724 104 107 0.66372 9 Singlet-A 5.2102 237.96 0.0352 0.000 103 106 0.21112 103 107 0.12581 103 108 0.38461 104 107 -0.10719 104 108 0.37704 104 109 -0.19740 104 110 0.12627 105 108 -0.14534 105 112 0.18878 10 Singlet-A 5.2279 237.16 0.0624 0.000 102 106 0.22131 103 106 -0.17370 103 108 0.11651 105 110 0.58946 PT52373.500S Fri Jul 23 23:05:59 2021 GINC-DEPAZ08 PAULAPLA 23-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7756991 RMSD=5.943e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.3846707903 -1.2328318843 1.2681373761 0 -4.9209828102 -2.1087292805 0.9048684196 0 3.0341759008 -4.8431469486 -0.8804702514 0 -0.2719538914 2.977453516 -0.3230843946 0 2.2929095574 2.7746303061 1.2071137489 0 0.5207079954 0.5535162971 -1.0512212527 0 3.2118491993 3.3272134839 0.3724222975 0 2.7475710232 4.7289415283 2.0897839457 0 1.7152414475 1.4795813616 0.9159572273 0 -1.6271530886 2.397636187 -1.4391528922 0 0.7127384209 1.5055551324 -0.2349522313 0 -2.4656997153 1.2862253407 -0.8627792542 0 -3.2016584557 1.4744244141 0.310836906 0 -2.5112194342 0.038779021 -1.4885685314 0 1.1531717574 -0.6911420527 -0.9446310684 0 -3.9605615175 0.4433291954 0.8548222575 0 -3.2701079514 -1.0027440671 -0.9620104041 0 2.0295706555 3.6319366301 2.2218963338 0 0.8050272915 -1.6349545068 0.0373053351 0 2.0872409933 -1.078127143 -1.9162668008 0 -3.982511553 -0.7917824544 0.2123616085 0 1.3726397728 -2.9059480714 0.0601876734 0 2.6749263006 -2.3357077958 -1.8992533185 0 2.3095237912 -3.2433988663 -0.908343065 0 3.4510249544 4.4936962162 0.9454718077 0 1.2017161956 1.1219441896 1.8111099485 0 2.5184975551 0.781297161 0.6778472689 0 -1.1756821486 2.1057249013 -2.3862243129 0 -2.2146730566 3.3047555163 -1.5993182517 0 -3.1702282837 2.433172194 0.8172847015 0 -1.9270241684 -0.130298356 -2.3847775249 0 -4.5260678852 0.5911479501 1.765893063 0 -3.2917631092 -1.9712009813 -1.4446496932 0 1.3219785644 3.4114029447 3.0065633781 0 2.3488078265 -0.3630064843 -2.686730035 0 1.0859077393 -3.6147876809 0.8246394642 0 3.4043584149 -2.6130146766 -2.6488382511 0 4.1573416442 5.1956919339 0.5298742683 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 CONF35 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 2722.0772630736 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 -0.0498678525 0.000000 4.634359 0.000000 5.416586 8.599362 0.000000 4.502354 6.999328 8.508993 0.000000 4.820053 8.716582 7.933348 2.993521 0.000000 3.064339 6.365991 5.955724 2.652163 3.629617 0.000000 5.876332 9.796731 8.267775 3.569726 1.358863 4.118543 0.000000 6.784452 10.342364 10.026437 4.243486 2.192067 5.679701 2.264890 0.000000 3.448311 7.544241 6.704001 2.779890 1.447627 2.480786 2.439059 3.605817 0.000000 4.696113 6.054014 8.629545 1.848881 4.744654 2.857372 5.249939 6.084948 4.190581 0.000000 3.310944 6.789776 6.790566 1.773096 2.487378 1.268680 3.151650 4.464881 1.526525 2.778669 0.000000 3.900915 4.547385 8.235178 2.822064 5.398534 3.080747 6.158402 6.910001 4.547698 1.506851 3.247267 0.000000 4.022571 4.018450 8.956369 3.353226 5.717003 4.069310 6.676054 7.010697 4.953999 2.528607 3.952386 1.398009 0.000000 3.706566 4.018369 7.413123 3.874077 6.150711 3.106254 6.857886 7.902981 5.071551 2.519568 3.757245 1.396355 2.403257 0.000000 2.748587 6.505809 4.558666 3.984457 4.235633 1.400195 4.703187 6.413041 2.913718 4.185130 2.350129 4.124671 5.022990 3.775767 0.000000 3.970811 2.727254 8.937809 4.627643 6.683186 4.871029 7.745513 8.055473 5.769948 3.811356 4.914841 2.428012 1.391047 2.784912 5.538531 0.000000 3.654073 2.726505 7.382367 5.023856 7.065467 4.098804 7.908540 8.853142 5.877279 3.806514 4.762693 2.428230 2.785891 1.392101 4.434276 2.422547 0.000000 5.514000 9.110434 9.080801 3.493178 1.354291 4.739898 2.216121 1.317725 2.537107 5.319625 3.505945 5.935069 5.972668 6.877289 5.429915 6.922268 7.726844 0.000000 1.758417 5.810707 4.012968 4.750166 4.798613 2.460718 5.525234 6.963140 3.361674 4.935303 3.153640 4.476729 5.079034 4.015864 1.405769 5.262930 4.243236 5.831988 0.000000 4.034193 7.624706 4.018076 4.954974 4.964025 2.421692 5.090174 7.085656 3.834286 5.109334 3.375128 5.237296 6.280762 4.751446 1.402255 6.824198 5.442194 6.269962 2.402202 0.000000 3.775400 1.759160 8.175680 5.316209 7.286271 4.866771 8.291597 8.904893 6.174021 4.295068 5.246258 2.788326 2.398984 2.397435 5.265359 1.392386 1.389667 7.729984 4.864372 6.438552 0.000000 2.710461 6.399901 2.719978 6.120948 5.867820 3.732146 6.506342 8.018805 4.481360 6.274933 4.470340 5.758388 6.338351 5.114140 2.441965 6.347609 5.120760 6.917259 1.392168 2.785311 5.759384 0.000000 4.539805 8.100151 2.730244 6.276790 5.992579 3.702355 6.125151 8.113382 4.837648 6.412809 4.623352 6.373281 7.344103 5.718650 2.435495 7.703095 6.164304 7.281012 2.781697 1.388226 7.152909 2.420854 0.000000 4.004764 7.540254 1.756443 6.760589 6.379037 4.199624 6.754813 8.528708 5.097822 6.899309 5.055269 6.581970 7.356452 5.860795 2.802228 7.484296 6.012961 7.559564 2.396842 2.398692 6.845152 1.389128 1.392597 0.000000 6.899985 10.662279 9.522839 4.215305 2.089228 5.300807 1.321466 1.363685 3.478319 5.988973 4.221445 6.968879 7.333278 7.830658 5.977890 8.446615 8.889487 2.095810 6.736945 6.410512 9.150475 7.736805 7.438787 8.037555 0.000000 2.890746 6.981831 6.795942 3.188950 2.070480 2.996635 3.312653 3.934178 1.092205 4.493785 2.138370 4.541653 4.665273 5.083996 3.299052 5.293781 5.674655 2.674724 3.302156 4.417896 5.752787 4.395322 5.281335 5.261072 4.144566 0.000000 3.582394 7.984338 5.859066 3.689388 2.074702 2.651929 2.656259 4.198802 1.090650 4.927541 2.149074 5.241250 5.773674 5.526549 2.581594 6.490281 6.275340 3.278610 3.030602 3.220694 6.704802 3.910278 4.047424 4.331033 3.837074 1.770378 0.000000 5.012586 6.528414 8.262991 2.415198 5.038913 2.658820 5.324716 6.504447 4.433272 1.089028 2.924775 2.157918 3.431801 2.619487 3.914616 4.585139 4.009686 5.817022 4.877437 4.583060 4.798592 6.131537 5.898360 6.553161 6.181345 4.923156 4.978916 0.000000 5.671059 6.549876 9.718821 2.347351 5.336234 3.918168 5.773682 6.345207 5.010200 1.092565 3.697074 2.163323 2.823640 3.281281 5.266706 4.154358 4.480475 5.720344 6.016466 6.149519 4.815502 7.361767 7.470808 7.989001 6.323739 5.297868 5.827197 1.770988 0.000000 4.626250 4.868437 9.711942 3.161752 5.487662 4.543944 6.459731 6.473806 4.978643 2.733835 4.128572 2.152780 1.084746 3.388860 5.617604 2.141381 3.870580 5.517960 5.741139 6.887852 3.380247 7.051032 8.017957 8.076443 6.935646 4.671285 5.925347 3.787863 2.740933 0.000000 4.115607 4.868239 7.006239 4.080191 6.256847 2.870081 6.779717 8.092327 5.172297 2.715618 3.777051 2.147834 3.386173 1.083080 3.446183 3.867729 2.142266 7.143563 3.948997 4.151169 3.377532 4.956800 5.126160 5.460732 7.835515 5.381691 5.474791 2.358880 3.535433 4.286040 0.000000 4.552563 2.861234 9.679467 5.306201 7.181802 5.779922 8.324853 8.374489 6.361261 4.683954 5.681955 3.411476 2.156717 3.867331 6.422225 1.082450 3.399909 7.240907 6.030267 7.751170 2.149746 7.066390 8.593841 8.281341 8.918351 5.752504 7.130631 5.546089 4.902128 2.476128 4.950109 0.000000 4.044204 2.862430 6.970214 5.904772 7.793801 4.589545 8.583235 9.688018 6.523071 4.675221 5.439415 3.410540 3.868099 2.156663 4.652528 3.400709 1.082275 8.553087 4.369547 5.472996 2.147987 4.989483 5.995074 5.768928 9.642239 6.352863 6.770552 4.688890 5.386999 4.952739 2.476949 4.289140 0.000000 5.244396 8.594391 9.283224 3.716919 2.141543 5.027441 3.243054 2.146790 2.873539 5.430423 3.809311 5.816760 5.610893 6.802515 5.698360 6.429983 7.504767 1.079363 5.877878 6.706397 7.322018 6.970841 7.676379 7.783837 3.154726 2.585574 3.711069 6.084839 5.808048 5.092131 7.222619 6.610049 8.370922 0.000000 4.885640 8.294395 4.878930 4.859412 5.000991 2.618559 4.870419 6.992999 4.095838 4.998586 3.489908 5.406130 6.570330 5.021642 2.138253 7.280172 5.912371 6.336884 3.379568 1.083249 6.976689 3.868464 2.148959 3.385390 6.164036 4.873547 3.557893 4.313579 5.954855 7.110309 4.292793 8.246222 5.995423 6.907542 0.000000 2.834256 6.193334 2.865661 6.827789 6.513663 4.605764 7.274305 8.601136 5.133906 6.973858 5.242127 6.283409 6.674376 5.624838 3.417974 6.475807 5.384214 7.440285 2.149076 3.866508 5.833791 1.081229 3.403031 2.153693 8.447242 4.839748 4.625951 6.938926 8.040490 7.395442 5.614248 7.076025 5.197601 7.360970 4.949617 0.000000 5.621774 9.066115 2.870131 7.083625 6.717917 4.571076 6.667187 8.763004 5.684208 7.203199 5.480354 7.269915 8.313020 6.585765 3.415517 8.709703 7.070139 8.038253 3.863741 2.151125 8.128296 3.398899 1.082057 2.150667 7.964081 6.220345 4.834557 6.581204 8.227698 8.983496 5.887041 9.625392 6.833743 8.521354 2.485590 4.294626 0.000000 7.905747 11.658094 10.199454 5.026607 3.129904 6.105306 2.099990 2.153747 4.463451 6.720607 5.105620 7.815887 8.249284 8.668193 6.771559 9.412274 9.788429 3.136189 7.624852 7.044837 10.109791 8.579728 8.051099 8.757919 1.079075 5.193526 4.711113 6.818553 6.979375 7.836287 8.595398 9.906118 10.523890 4.166168 6.672066 9.335156 8.464461 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1591557 0.1400403 0.0856860 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= 1.05D-06 NBF= 1124 NBsUse= 1120 1.00D-06 EigRej= 8.23D-07 NBFU= 1120 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= 1228 1228 1228 1228 1228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77951279789 -2653.85951191890 -0.079999121010 -2653.85913111984 0.000380799060 -2653.86013972983 -0.001008609986 -2653.86018174216 -0.000042012327 -2653.86019088240 -0.000009140248 -2653.86019285386 -0.000001971457 -2653.86019291879 -0.000000064924 -2653.86019294661 -0.000000027826 -2653.86019294829 -0.000000001674 -2653.86019294866 -0.000000000378 -2653.86019294927 -0.000000000601 -2653.86019294906 0.000000000206 -2653.86019295 13 2.645904864806e+03 -1.170512394169e+04 3.683331488712e+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. PT48459.300S Fri Jul 23 23:56:30 2021 GINC-DEPAZ08 PAULAPLA 23-Jul-2021 0 Single Point imibenconazole_trans CONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8601929 RMSD=5.119e-09 Dipole=-0.2281639,0.0844283,-0.4263354 Quadrupole=-2.4215841,-7.4740722,9.8956564,-8.8932888,-2.3598447,-3.455366 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.3846707903 -1.2328318843 1.2681373761 0 -4.9209828102 -2.1087292805 0.9048684196 0 3.0341759008 -4.8431469486 -0.8804702514 0 -0.2719538914 2.977453516 -0.3230843946 0 2.2929095574 2.7746303061 1.2071137489 0 0.5207079954 0.5535162971 -1.0512212527 0 3.2118491993 3.3272134839 0.3724222975 0 2.7475710232 4.7289415283 2.0897839457 0 1.7152414475 1.4795813616 0.9159572273 0 -1.6271530886 2.397636187 -1.4391528922 0 0.7127384209 1.5055551324 -0.2349522313 0 -2.4656997153 1.2862253407 -0.8627792542 0 -3.2016584557 1.4744244141 0.310836906 0 -2.5112194342 0.038779021 -1.4885685314 0 1.1531717574 -0.6911420527 -0.9446310684 0 -3.9605615175 0.4433291954 0.8548222575 0 -3.2701079514 -1.0027440671 -0.9620104041 0 2.0295706555 3.6319366301 2.2218963338 0 0.8050272915 -1.6349545068 0.0373053351 0 2.0872409933 -1.078127143 -1.9162668008 0 -3.982511553 -0.7917824544 0.2123616085 0 1.3726397728 -2.9059480714 0.0601876734 0 2.6749263006 -2.3357077958 -1.8992533185 0 2.3095237912 -3.2433988663 -0.908343065 0 3.4510249544 4.4936962162 0.9454718077 0 1.2017161956 1.1219441896 1.8111099485 0 2.5184975551 0.781297161 0.6778472689 0 -1.1756821486 2.1057249013 -2.3862243129 0 -2.2146730566 3.3047555163 -1.5993182517 0 -3.1702282837 2.433172194 0.8172847015 0 -1.9270241684 -0.130298356 -2.3847775249 0 -4.5260678852 0.5911479501 1.765893063 0 -3.2917631092 -1.9712009813 -1.4446496932 0 1.3219785644 3.4114029447 3.0065633781 0 2.3488078265 -0.3630064843 -2.686730035 0 1.0859077393 -3.6147876809 0.8246394642 0 3.4043584149 -2.6130146766 -2.6488382511 0 4.1573416442 5.1956919339 0.5298742683