Gaussian 16 GINC-CIBELES2-318 PAULAPLA Optimization imibenconazole_trans CONF5 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-2568272/Gau-7355.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568272/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF5/o #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 CONF5 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 1.7309 1.7276 1.7251 1.8163 1.7479 1.335 1.4337 1.3427 1.2582 1.3885 1.3101 1.3054 1.3506 1.519 1.0912 1.0914 1.5001 1.0917 1.0894 1.3908 1.3892 1.3839 1.0834 1.3862 1.0818 1.3941 1.3943 1.3865 1.081 1.3846 1.0812 1.0794 1.3856 1.381 1.0817 1.3832 1.0808 1.3866 1.0806 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 100.8813 120.3743 109.8264 129.7715 124.5676 102.5196 102.7042 112.2125 109.2251 108.6477 110.2295 108.769 107.6359 113.0719 104.2325 108.4657 111.2741 111.6474 107.7573 120.5671 112.1818 127.2436 120.7016 120.7161 118.5806 121.1085 119.907 118.979 121.0442 119.6879 119.2642 122.6098 119.3629 117.8557 119.278 120.4698 120.2521 119.3145 120.3514 120.3334 110.0366 123.2124 126.7503 119.6242 118.7797 121.5936 121.2591 118.3481 120.3856 119.6245 119.702 120.6732 119.1051 120.1603 120.7331 119.5635 120.1675 120.269 119.4265 119.9753 120.5977 114.911 121.7983 123.2891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -71.4527 167.5563 52.9475 -3.3401 177.5827 -178.4485 -0.1851 62.0617 -60.4832 -177.6332 -115.8126 121.6425 4.4925 0.4268 -179.2943 178.4774 -1.2437 -179.6738 -0.7472 78.1625 -106.7029 -0.11 -179.6663 -0.4542 179.2545 0.3582 179.9071 -137.505 43.4931 -15.5307 165.4674 102.2603 -76.7416 -62.3768 118.1075 54.5356 -124.9802 174.9768 -4.5389 -179.4127 1.4471 0.1132 -179.027 179.2032 -1.4967 -0.3226 178.9775 0.0482 -179.8081 179.1962 -0.6602 0.3666 -179.9408 -178.9365 0.7562 -4.5731 176.0086 -179.7772 0.8045 -177.1809 3.7912 -1.8159 179.1562 -179.8278 -0.0053 0.0289 179.8513 179.6233 -0.199 -0.0694 -179.8917 -178.9266 0.626 0.4965 -179.9509 1.511 -178.4157 -179.4807 0.5925 179.425 -0.8347 -0.125 179.6154 179.5879 -0.151 -0.4854 179.7757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2775.3604293329 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= 1.25D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.35D-07 NBFU= 657 Berny optimization. local minimum Step number 15 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00436 0.00716 0.00968 0.01638 0.01756 0.01994 0.02048 0.02153 0.02196 0.02232 0.02252 0.02259 0.02263 0.02271 0.02280 0.02282 0.02283 0.02285 0.02289 0.02296 0.02296 0.02298 0.02337 0.02375 0.02487 0.02617 0.02643 0.03970 0.05512 0.06571 0.06681 0.06915 0.07263 0.07394 0.10065 0.11728 0.13496 0.14217 0.15913 0.15940 0.15995 0.15999 0.16000 0.16000 0.16002 0.16009 0.16028 0.18724 0.20372 0.22018 0.22374 0.22975 0.23017 0.23455 0.23765 0.24090 0.24373 0.24638 0.24719 0.24978 0.24997 0.25001 0.25055 0.25172 0.27454 0.29284 0.30437 0.30790 0.32035 0.32675 0.32877 0.33432 0.34621 0.34717 0.34965 0.35004 0.35595 0.35793 0.35799 0.35855 0.35878 0.35899 0.35932 0.36075 0.36246 0.40140 0.43205 0.43368 0.43410 0.44447 0.45398 0.47025 0.47465 0.47600 0.47928 0.48057 0.48212 0.48306 0.48459 0.48759 0.52159 0.54769 0.57068 0.57322 0.62353 0.66872 0.79709 -1.26063372e-07 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 3.32897 3.32485 3.31717 3.49176 3.34284 2.56553 2.73869 2.55842 2.39324 2.64645 2.49842 2.49009 2.57667 2.89368 2.06261 2.06370 2.84673 2.06362 2.05843 2.64254 2.63987 2.62826 2.05015 2.63209 2.04570 2.64990 2.65023 2.63117 2.04529 2.62784 2.04568 2.03896 2.62994 2.62107 2.04611 2.62482 2.04329 2.63149 2.04442 2.03918 1.76438 2.10502 1.91336 2.26431 2.17391 1.78708 1.79487 1.96452 1.90105 1.88612 1.92368 1.89292 1.89398 1.98391 1.80396 1.87356 1.94615 1.95015 1.89839 2.10716 1.95946 2.21644 2.10603 2.10605 2.07111 2.11400 2.08981 2.07929 2.11160 2.08605 2.08540 2.14838 2.07736 2.05415 2.07712 2.10964 2.09642 2.07913 2.10721 2.09682 1.92290 2.14555 2.21461 2.09371 2.06507 2.12431 2.11878 2.05984 2.10418 2.08445 2.08534 2.11339 2.07490 2.09893 2.10932 2.08260 2.10408 2.09649 2.08079 2.09131 2.11109 2.00655 2.12431 2.15232 -1.27490 2.89589 0.89092 -0.05003 3.10718 -3.11378 -0.00286 1.08667 -1.05222 -3.10662 -2.01734 2.12695 0.07255 0.00505 -3.12063 3.11230 -0.01337 -3.13604 -0.01254 1.35320 -1.87781 -0.00015 -3.13786 -0.00474 3.12015 0.00307 3.14071 -2.36550 0.79290 -0.23939 2.91901 1.83174 -1.29305 -1.18408 1.95827 0.84664 -2.29419 2.97534 -0.16549 3.14028 0.01272 -0.00206 -3.12962 3.13890 -0.02059 -0.00195 3.12174 0.00115 -3.13845 3.12879 -0.01081 0.00677 -3.14111 -3.11693 0.01837 -0.08247 3.07356 -3.13576 0.02027 -3.09353 0.07755 -0.03653 3.13455 -3.13713 0.00382 0.00249 -3.13975 3.13322 -0.00773 -0.00213 3.14012 -3.12280 0.01029 0.00458 3.13768 0.02760 -3.10774 3.13897 0.00363 3.12725 -0.01436 -0.00579 3.13578 3.14015 -0.00142 -0.00767 3.13394 -0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 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0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00004 -0.00000 0.00004 -0.00004 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00002 -0.00016 -0.00018 -0.00018 0.00052 0.00014 -0.00033 0.00001 -0.00042 -0.00048 -0.00055 -0.00084 -0.00089 -0.00096 -0.00009 0.00006 0.00029 0.00044 -0.00038 0.00006 0.00012 0.00010 0.00007 -0.00006 0.00012 -0.00004 -0.00012 0.00001 0.00059 0.00018 0.00065 0.00024 0.00071 0.00030 0.00010 0.00012 0.00017 0.00019 0.00007 0.00009 0.00007 0.00004 0.00004 0.00002 -0.00007 -0.00010 -0.00004 -0.00008 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00005 0.00004 -0.00010 -0.00007 -0.00007 -0.00005 0.00011 0.00010 0.00008 0.00007 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00002 0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00005 -0.00006 -0.00004 -0.00005 0.00003 0.00004 0.00005 0.00005 -0.00001 -0.00001 0.00001 0.00000 3.32892 3.32480 3.31716 3.49162 3.34280 2.56548 2.73872 2.55845 2.39324 2.64644 2.49846 2.49010 2.57666 2.89369 2.06261 2.06369 2.84675 2.06362 2.05844 2.64252 2.63986 2.62825 2.05015 2.63208 2.04571 2.64991 2.65021 2.63118 2.04530 2.62785 2.04568 2.03896 2.62993 2.62106 2.04611 2.62480 2.04330 2.63151 2.04443 2.03917 1.76437 2.10510 1.91337 2.26423 2.17389 1.78710 1.79488 1.96443 1.90112 1.88609 1.92374 1.89288 1.89402 1.98402 1.80398 1.87356 1.94611 1.95008 1.89838 2.10720 1.95953 2.21634 2.10606 2.10600 2.07112 2.11398 2.08982 2.07930 2.11159 2.08607 2.08538 2.14827 2.07744 2.05417 2.07714 2.10965 2.09640 2.07914 2.10722 2.09681 1.92289 2.14552 2.21465 2.09371 2.06511 2.12428 2.11878 2.05984 2.10419 2.08446 2.08536 2.11337 2.07493 2.09891 2.10932 2.08259 2.10409 2.09648 2.08079 2.09132 2.11108 2.00653 2.12431 2.15234 -1.27506 2.89570 0.89074 -0.04951 3.10731 -3.11410 -0.00285 1.08625 -1.05270 -3.10717 -2.01818 2.12606 0.07159 0.00496 -3.12056 3.11260 -0.01293 -3.13642 -0.01247 1.35332 -1.87771 -0.00008 -3.13792 -0.00462 3.12011 0.00295 3.14073 -2.36490 0.79308 -0.23873 2.91925 1.83245 -1.29275 -1.18398 1.95839 0.84681 -2.29400 2.97541 -0.16540 3.14034 0.01276 -0.00202 -3.12960 3.13883 -0.02070 -0.00199 3.12166 0.00114 -3.13848 3.12881 -0.01081 0.00678 -3.14111 -3.11688 0.01841 -0.08256 3.07349 -3.13583 0.02022 -3.09342 0.07765 -0.03645 3.13461 -3.13714 0.00380 0.00249 -3.13976 3.13323 -0.00771 -0.00210 3.14015 -3.12279 0.01029 0.00457 3.13766 0.02756 -3.10780 3.13893 0.00358 3.12729 -0.01432 -0.00574 3.13584 3.14014 -0.00144 -0.00766 3.13395 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.001688 0.000490 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.757432e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7616 1.7594 1.7554 1.8478 1.769 1.3576 1.4493 1.3539 1.2664 1.4004 1.3221 1.3177 1.3635 1.5313 1.0915 1.0921 1.5064 1.092 1.0893 1.3984 1.397 1.3908 1.0849 1.3928 1.0825 1.4023 1.4024 1.3924 1.0823 1.3906 1.0825 1.079 1.3917 1.387 1.0828 1.389 1.0813 1.3925 1.0819 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.0915 120.6085 109.6274 129.7357 124.5556 102.3924 102.8384 112.5586 108.9223 108.0666 110.2189 108.4564 108.517 113.6695 103.3593 107.3474 111.5064 111.7356 108.7698 120.7313 112.2689 126.9929 120.6664 120.6679 118.6657 121.1234 119.7372 119.1346 120.9855 119.5221 119.4845 123.0929 119.0237 117.6939 119.01 120.8737 120.1162 119.1255 120.7343 120.1392 110.1742 122.9308 126.8879 119.9609 118.3198 121.7143 121.3972 118.0201 120.5609 119.43 119.4814 121.0885 118.8832 120.2595 120.8554 119.324 120.5552 120.1199 119.2202 119.8233 120.9565 114.9668 121.714 123.3188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 -73.0465 165.9221 51.0459 -2.8665 178.0281 -178.4062 -0.164 62.2616 -60.288 -177.9961 -115.5853 121.8651 4.157 0.2893 -178.7987 178.3219 -0.766 -179.6816 -0.7182 77.5326 -107.5906 -0.0084 -179.786 -0.2715 178.7714 0.1761 179.9497 -135.533 45.4298 -13.7158 167.247 104.9509 -74.0863 -67.8426 112.2009 48.5091 -131.4474 170.4745 -9.482 179.9245 0.7287 -0.1181 -179.314 179.8456 -1.1798 -0.1118 178.8628 0.0659 -179.82 179.2666 -0.6193 0.3879 -179.9724 -178.587 1.0526 -4.7249 176.1023 -179.6657 1.1615 -177.2462 4.4432 -2.0929 179.5964 -179.7441 0.2187 0.1427 -179.8945 179.5201 -0.4427 -0.1218 179.9155 -178.9234 0.5896 0.2626 179.7756 1.5816 -178.0602 179.8497 0.208 179.1784 -0.8229 -0.3316 179.6671 179.9172 -0.0816 -0.4394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0525064084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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3.412270 2.156541 3.869893 6.958963 1.082320 3.400784 8.315345 8.330696 6.721128 2.149962 9.315575 7.892242 9.109292 7.187440 6.916439 7.979463 4.851915 5.543565 2.474491 4.952276 0.000000 7.216485 2.862635 7.506845 5.850962 6.672104 4.625512 6.194086 7.409959 6.734385 4.679321 5.491205 3.410627 3.867520 2.157082 4.878132 3.401412 1.082526 7.370623 6.063747 4.278160 2.148788 6.663089 5.082400 6.229745 6.679936 7.310776 7.434208 5.412565 4.707467 4.952341 2.478976 4.290103 0.000000 3.655826 9.594830 4.926572 5.531689 2.141341 4.133042 3.242500 2.146472 2.874473 6.705146 3.938230 7.060850 7.802027 7.038884 3.460659 8.453702 7.753614 1.078971 3.146168 3.939002 8.419405 3.366533 4.104581 3.833556 3.154588 3.619605 2.552342 7.621501 6.543830 8.080914 6.707533 9.174792 8.004896 0.000000 4.881430 5.279703 4.879777 4.725667 3.554717 2.605805 3.255007 3.963405 4.086574 4.666248 3.426188 4.056235 4.774397 3.337914 2.136803 4.895572 3.499460 3.958039 3.375903 1.082753 4.310328 3.869012 2.150193 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5.195319 8.024215 7.400254 7.095845 6.720615 7.111691 6.751945 4.166206 3.838798 6.666100 4.341367 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2176481 0.1098309 0.0948449 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.4635808579 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 -0.0500500647 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2772.3345431244 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 -0.0544161043 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2780.9682229639 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 -0.0531744369 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2757.5369615803 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 -0.0508235693 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2760.7570893436 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 -0.0525578564 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2741.5853218507 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 -0.0509452586 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2737.5494225040 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 -0.0517260481 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2736.4140926622 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 -0.0513826482 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2741.1384388314 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 -0.0515268643 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2743.9025171533 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 -0.0517528453 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2743.8623822769 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 -0.0518010508 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.9633551712 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 -0.0517612165 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.2452475845 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 -0.0517236564 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.0412951200 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 -0.0517143358 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.28D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.92D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.13462949072 -2653.27442165494 -0.139792164225 -2653.66626704494 -0.391845389998 -2653.72599345489 -0.059726409952 -2653.77015205491 -0.044158600016 -2653.77172285981 -0.001570804903 -2653.77216158994 -0.000438730127 -2653.77219377395 -0.000032184013 -2653.77219707812 -0.000003304173 -2653.77219760708 -0.000000528952 -2653.77219766959 -0.000000062513 -2653.77219767268 -0.000000003087 -2653.77219767359 -0.000000000913 -2653.77219767352 0.000000000075 -2653.77219767341 0.000000000102 -2653.77219767370 -0.000000000284 -2653.77219767 16 2.647036583650e+03 -1.181235516571e+04 3.736238461457e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -3.56852938e-01 -1.35579976e+00 -4.12190605e-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 -0.000683279 0.007165299 0.012635267 -0.002270925 -0.007260657 -0.012603220 0.010702039 -0.009616983 -0.000859447 -0.001697491 0.012439537 0.001766540 -0.000669886 0.004506240 0.010681082 -0.005762434 -0.006637117 0.000002619 -0.014591199 0.004144829 -0.011095805 0.012532485 -0.007072507 -0.005119051 -0.000837062 0.006404570 0.005992728 -0.005798366 -0.003302378 0.003970019 0.000972195 0.005299577 0.000597305 -0.001258277 0.000047379 0.002051810 -0.001286427 0.004886918 -0.000612869 0.001355912 -0.003169026 0.004045235 0.000125200 -0.001339922 -0.001354287 -0.001649381 0.003753372 -0.003752704 0.001073491 -0.005278647 0.001338566 0.008553589 0.001072378 0.014967271 0.001601760 -0.003984577 -0.003386944 -0.003092054 -0.001477743 -0.004532024 0.001252476 0.003199192 0.005301991 0.003170689 -0.000686861 0.004291089 -0.000665871 -0.002221387 -0.005101443 -0.004787778 0.004127411 0.000287839 0.002981697 -0.004729066 -0.017459155 -0.000320414 0.000472987 -0.000767934 0.000566670 -0.000997581 0.000649485 -0.000442167 0.001135194 -0.000262261 0.001002345 -0.000334145 -0.000020140 -0.000123865 0.001003757 0.000307630 0.000644495 -0.000164089 0.000841186 -0.000398076 0.000089856 -0.001191636 0.000065549 -0.001080075 -0.000614432 -0.000681731 -0.000037410 0.000173753 -0.000447438 0.000615724 -0.000370475 0.000371123 -0.000014622 0.000423479 0.000619433 -0.000737215 -0.000682199 -0.000127027 -0.000222213 -0.000538867 0.017459155 0.004901464 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77636896128 -2653.77638395595 -0.000014994665 -2653.77638392807 0.000000027878 -2653.77638410787 -0.000000179807 -2653.77638411838 -0.000000010506 -2653.77638412042 -0.000000002040 -2653.77638412091 -0.000000000495 -2653.77638412080 0.000000000113 -2653.77638412081 -0.000000000005 -2653.77638412123 -0.000000000423 -2653.77638412 10 2.646275421627e+03 -1.174502356780e+04 3.702982181263e+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) PT170831.100S Fri Jul 23 14:32:02 2021 -3.51224532e-01 -1.34675588e+00 -4.48964142e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7763841 8.971E-9 1.301E-5 -4.53234,4.5557317,-0.0233917,-0.9681354,-0.1596068,2.8300517 C01 [X(C17H13Cl3N4S1)] -0.6761774 0.9209433 0.9128672 -0.000000761 0.000002938 -0.000003679 -0.000001869 -0.000003244 -0.000003127 0.000010903 -0.000010889 -0.000000102 -0.000031455 -0.000004417 -0.000015343 -0.000024072 -0.000036780 -0.000020207 0.000019145 0.000012170 0.000008871 0.000005943 -0.000020241 0.000020607 -0.000028161 -0.000004345 -0.000004961 0.000014102 0.000043858 0.000009549 0.000023274 0.000010221 0.000001153 0.000001374 -0.000016815 0.000039115 -0.000010674 0.000007761 -0.000018931 0.000005593 -0.000004863 0.000006959 -0.000001453 0.000007063 0.000008554 -0.000013462 -0.000009942 -0.000037616 0.000000824 -0.000006846 -0.000000755 0.000000325 -0.000006157 -0.000001842 0.000010584 0.000032860 -0.000016443 0.000000117 -0.000006177 -0.000001597 0.000007779 0.000000743 0.000014934 0.000002620 0.000012390 0.000018256 0.000000513 -0.000005937 -0.000005674 0.000005710 -0.000003543 0.000001072 -0.000027482 0.000030364 0.000005578 0.000031907 0.000010982 -0.000001359 0.000004733 -0.000002301 -0.000000987 -0.000009736 -0.000018090 -0.000001013 0.000000041 -0.000002247 -0.000001134 0.000003091 -0.000002627 -0.000001887 0.000001974 -0.000002172 0.000000322 0.000003420 -0.000000338 -0.000001282 0.000000259 -0.000003792 -0.000001097 -0.000001270 0.000000818 -0.000002155 -0.000007599 -0.000004007 0.000003843 0.000002829 0.000003246 0.000000546 0.000001367 0.000002198 -0.000000856 0.000001272 -0.000000830 0.000002940 -0.000001706 -0.000001015 -0.000000251 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-318 PAULAPLA Optimization imibenconazole_trans CONF5 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 CONF5 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/CONF5/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7616 1.7594 1.7554 1.8478 1.769 1.3576 1.4493 1.3539 1.2664 1.4004 1.3221 1.3177 1.3635 1.5313 1.0915 1.0921 1.5064 1.092 1.0893 1.3984 1.397 1.3908 1.0849 1.3928 1.0825 1.4023 1.4024 1.3924 1.0823 1.3906 1.0825 1.079 1.3917 1.387 1.0828 1.389 1.0813 1.3925 1.0819 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.0915 120.6085 109.6274 129.7357 124.5556 102.3924 102.8384 112.5586 108.9223 108.0666 110.2189 108.4564 108.517 113.6695 103.3593 107.3474 111.5064 111.7356 108.7698 120.7313 112.2689 126.9929 120.6664 120.6679 118.6657 121.1234 119.7372 119.1346 120.9855 119.5221 119.4845 123.0929 119.0237 117.6939 119.01 120.8737 120.1162 119.1255 120.7343 120.1392 110.1742 122.9308 126.8879 119.9609 118.3198 121.7143 121.3972 118.0201 120.5609 119.43 119.4814 121.0885 118.8832 120.2595 120.8554 119.324 120.5552 120.1199 119.2202 119.8233 120.9565 114.9668 121.714 123.3188 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 -73.0465 165.9221 51.0459 -2.8665 178.0281 -178.4062 -0.164 62.2616 -60.288 -177.9961 -115.5853 121.8651 4.157 0.2893 -178.7987 178.3219 -0.766 -179.6816 -0.7182 77.5326 -107.5906 -0.0084 -179.786 -0.2715 178.7714 0.1761 179.9497 -135.533 45.4298 -13.7158 167.247 104.9509 -74.0863 -67.8426 112.2009 48.5091 -131.4474 170.4745 -9.482 179.9245 0.7287 -0.1181 -179.314 179.8456 -1.1798 -0.1118 178.8628 0.0659 -179.82 179.2666 -0.6193 0.3879 -179.9724 -178.587 1.0526 -4.7249 176.1023 -179.6657 1.1615 -177.2462 4.4432 -2.0929 179.5964 -179.7441 0.2187 0.1427 -179.8945 179.5201 -0.4427 -0.1218 179.9155 -178.9234 0.5896 0.2626 179.7756 1.5816 -178.0602 179.8497 0.208 179.1784 -0.8229 -0.3316 179.6671 179.9172 -0.0816 -0.4394 179.5618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00153 0.00270 0.00596 0.00745 0.00909 0.01252 0.01501 0.01711 0.01719 0.01740 0.01748 0.01873 0.02027 0.02194 0.02242 0.02307 0.02411 0.02466 0.02550 0.02595 0.02622 0.02686 0.02843 0.02900 0.02946 0.03073 0.03698 0.03908 0.04843 0.05078 0.05459 0.05819 0.06989 0.07204 0.07296 0.09018 0.09052 0.10851 0.11224 0.11298 0.11538 0.11574 0.11611 0.11876 0.12152 0.12491 0.12731 0.12931 0.14155 0.15521 0.15937 0.16152 0.16442 0.16859 0.17785 0.18155 0.18443 0.19120 0.19267 0.19367 0.19520 0.20146 0.20657 0.21290 0.23164 0.23455 0.24661 0.25218 0.25444 0.25649 0.25763 0.27208 0.29265 0.31481 0.32652 0.33077 0.33598 0.33663 0.34444 0.34562 0.35407 0.35816 0.35933 0.36060 0.36164 0.36218 0.36419 0.36665 0.37046 0.37333 0.37499 0.41199 0.41277 0.41985 0.42052 0.44449 0.45751 0.46291 0.46298 0.46423 0.47346 0.50380 0.50747 0.50951 0.51790 0.58567 0.60392 0.82578 Angle between quadratic step and forces= 73.25 degrees. 1 2 3 0.00164239 0.00000107 0.00000000 0.00000055 0.00000003 0.00000003 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 3.32897 3.32485 3.31717 3.49176 3.34284 2.56553 2.73869 2.55842 2.39324 2.64645 2.49842 2.49009 2.57667 2.89368 2.06261 2.06370 2.84673 2.06362 2.05843 2.64254 2.63987 2.62826 2.05015 2.63209 2.04570 2.64990 2.65023 2.63117 2.04529 2.62784 2.04568 2.03896 2.62994 2.62107 2.04611 2.62482 2.04329 2.63149 2.04442 2.03918 1.76438 2.10502 1.91336 2.26431 2.17391 1.78708 1.79487 1.96452 1.90105 1.88612 1.92368 1.89292 1.89398 1.98391 1.80396 1.87356 1.94615 1.95015 1.89839 2.10716 1.95946 2.21644 2.10603 2.10605 2.07111 2.11400 2.08981 2.07929 2.11160 2.08605 2.08540 2.14838 2.07736 2.05415 2.07712 2.10964 2.09642 2.07913 2.10721 2.09682 1.92290 2.14555 2.21461 2.09371 2.06507 2.12431 2.11878 2.05984 2.10418 2.08445 2.08534 2.11339 2.07490 2.09893 2.10932 2.08260 2.10408 2.09649 2.08079 2.09131 2.11109 2.00655 2.12431 2.15232 -1.27490 2.89589 0.89092 -0.05003 3.10718 -3.11378 -0.00286 1.08667 -1.05222 -3.10662 -2.01734 2.12695 0.07255 0.00505 -3.12063 3.11230 -0.01337 -3.13604 -0.01254 1.35320 -1.87781 -0.00015 -3.13786 -0.00474 3.12015 0.00307 3.14071 -2.36550 0.79290 -0.23939 2.91901 1.83174 -1.29305 -1.18408 1.95827 0.84664 -2.29419 2.97534 -0.16549 3.14028 0.01272 -0.00206 -3.12962 3.13890 -0.02059 -0.00195 3.12174 0.00115 -3.13845 3.12879 -0.01081 0.00677 -3.14111 -3.11693 0.01837 -0.08247 3.07356 -3.13576 0.02027 -3.09353 0.07755 -0.03653 3.13455 -3.13713 0.00382 0.00249 -3.13975 3.13322 -0.00773 -0.00213 3.14012 -3.12280 0.01029 0.00458 3.13768 0.02760 -3.10774 3.13897 0.00363 3.12725 -0.01436 -0.00579 3.13578 3.14015 -0.00142 -0.00767 3.13394 -0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00017 0.00001 -0.00015 -0.00008 0.00001 0.00001 -0.00028 0.00015 -0.00007 0.00022 -0.00016 0.00015 0.00007 0.00006 0.00002 -0.00002 -0.00009 -0.00002 0.00002 0.00024 -0.00025 0.00008 -0.00011 0.00004 -0.00003 0.00000 0.00002 -0.00000 0.00001 -0.00002 -0.00008 0.00008 0.00001 -0.00001 0.00003 -0.00002 -0.00004 0.00005 -0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00005 -0.00004 0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00003 -0.00003 0.00006 -0.00002 -0.00002 0.00004 0.00038 0.00033 0.00031 0.00005 -0.00039 -0.00085 0.00006 -0.00098 -0.00117 -0.00139 -0.00210 -0.00230 -0.00252 -0.00018 0.00021 0.00086 0.00124 -0.00076 -0.00024 0.00035 0.00046 0.00007 -0.00013 0.00020 -0.00020 -0.00017 0.00003 0.00151 0.00103 0.00167 0.00119 0.00188 0.00140 0.00068 0.00071 0.00079 0.00081 0.00068 0.00071 0.00010 0.00013 0.00007 0.00011 -0.00011 -0.00018 -0.00008 -0.00016 -0.00001 0.00000 -0.00005 -0.00003 0.00002 -0.00001 0.00010 0.00007 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2.49010 2.57660 2.89366 2.06260 2.06367 2.84676 2.06362 2.05843 2.64249 2.63986 2.62826 2.05015 2.63208 2.04571 2.64990 2.65020 2.63114 2.04529 2.62783 2.04567 2.03897 2.62992 2.62107 2.04610 2.62478 2.04329 2.63146 2.04442 2.03918 1.76424 2.10519 1.91337 2.26416 2.17382 1.78709 1.79488 1.96424 1.90120 1.88605 1.92390 1.89276 1.89413 1.98397 1.80402 1.87358 1.94613 1.95006 1.89838 2.10718 1.95970 2.21619 2.10610 2.10594 2.07114 2.11398 2.08981 2.07931 2.11160 2.08607 2.08538 2.14829 2.07743 2.05416 2.07711 2.10967 2.09640 2.07909 2.10726 2.09682 1.92289 2.14550 2.21466 2.09370 2.06508 2.12432 2.11877 2.05983 2.10420 2.08442 2.08532 2.11344 2.07486 2.09895 2.10935 2.08257 2.10411 2.09649 2.08076 2.09128 2.11115 2.00653 2.12429 2.15236 -1.27453 2.89622 0.89123 -0.04998 3.10679 -3.11463 -0.00280 1.08569 -1.05340 -3.10801 -2.01944 2.12465 0.07004 0.00487 -3.12042 3.11316 -0.01213 -3.13679 -0.01277 1.35355 -1.87735 -0.00008 -3.13799 -0.00454 3.11995 0.00290 3.14075 -2.36399 0.79393 -0.23772 2.92020 1.83362 -1.29165 -1.18340 1.95898 0.84743 -2.29338 2.97602 -0.16478 3.14037 0.01285 -0.00199 -3.12951 3.13879 -0.02077 -0.00203 3.12159 0.00114 -3.13845 3.12875 -0.01084 0.00679 -3.14112 -3.11683 0.01844 -0.08235 3.07364 -3.13575 0.02024 -3.09356 0.07756 -0.03646 3.13466 -3.13716 0.00377 0.00245 -3.13981 3.13324 -0.00768 -0.00207 3.14019 -3.12286 0.01023 0.00457 3.13766 0.02756 -3.10779 3.13888 0.00353 3.12732 -0.01432 -0.00572 3.13582 3.14010 -0.00143 -0.00770 3.13394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.007476 0.001643 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.718051e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.0412951200 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 -0.0517143358 0.000000 9.508826 0.000000 5.419195 9.658915 0.000000 4.678611 7.001474 8.514249 0.000000 4.139787 7.889268 5.977018 3.899037 0.000000 3.069028 6.566814 5.953663 2.650041 3.005445 0.000000 5.294451 6.994302 6.386853 4.196744 1.357620 3.475652 0.000000 5.304270 8.535181 4.978967 6.017358 2.190838 4.600397 2.264725 0.000000 3.562889 8.072650 6.768838 2.743528 1.449251 2.506483 2.438663 3.606430 0.000000 5.175250 6.054773 8.688853 1.847761 5.161091 2.865614 5.301682 7.070242 4.212744 0.000000 3.391620 7.030788 6.792640 1.768953 2.479476 1.266449 3.044436 4.491066 1.531268 2.793029 0.000000 5.981204 4.548350 8.549402 2.813979 5.354347 3.171015 5.144022 6.989808 4.765989 1.506426 3.364539 0.000000 7.182749 4.018490 9.529377 3.397864 5.880297 4.266376 5.404028 7.459950 5.394293 2.524598 4.208685 1.398372 0.000000 5.876806 4.020450 7.692939 3.822376 5.545226 3.117174 5.312658 6.860401 5.205341 2.523405 3.784075 1.396959 2.404390 0.000000 2.745355 7.012389 4.555178 3.992424 2.938193 1.400439 3.497177 3.913512 2.983025 4.217189 2.361587 4.330654 5.400357 3.915434 0.000000 8.124180 2.727948 9.734399 4.660992 6.518875 5.096673 5.806162 7.788790 6.302449 3.809027 5.197040 2.429064 1.390815 2.787601 6.012780 0.000000 6.989762 2.727190 7.933091 4.983642 6.220178 4.177345 5.724790 7.216439 6.144100 3.808852 4.860129 2.427946 2.785016 1.392841 4.716379 2.423211 0.000000 4.173056 8.738490 5.116511 5.143167 1.353859 3.815522 2.216046 1.317701 2.538064 6.311272 3.574582 6.488324 7.098395 6.482625 3.249078 7.651078 7.083330 0.000000 1.761617 8.355510 4.010091 4.833662 3.491426 2.464147 4.385357 4.214498 3.473644 5.166172 3.202936 5.529917 6.679683 5.127821 1.402265 7.370471 5.991391 3.382274 0.000000 4.033480 6.303524 4.017045 4.888450 3.349669 2.415338 3.441377 3.667322 3.869724 4.950541 3.346697 4.632277 5.531086 3.937665 1.402443 5.820324 4.324396 3.491657 2.400236 0.000000 8.025083 1.759436 8.979085 5.313117 6.662990 5.044385 5.947609 7.663247 6.624011 4.295350 5.459633 2.788924 2.398184 2.399832 5.703369 1.392355 1.390592 7.632676 7.054285 5.271579 0.000000 2.714077 9.002181 2.718662 6.188735 4.262502 3.735113 5.068480 4.287870 4.584947 6.477729 4.506852 6.696790 7.819676 6.111687 2.440279 8.363521 6.783303 3.730056 1.391702 2.786351 7.884877 0.000000 4.539053 7.121602 2.729794 6.223831 4.127505 3.696294 4.251640 3.724394 4.879579 6.302898 4.600881 5.968679 6.852265 5.146625 2.432573 7.020576 5.357072 3.809852 2.777681 1.387009 6.325428 2.420392 0.000000 4.006970 8.444021 1.755369 6.767698 4.520400 4.198378 4.993126 4.037499 5.170312 6.950975 5.061237 6.870205 7.880784 6.108342 2.799872 8.198559 6.501602 3.913775 2.394490 2.398909 7.557360 1.388994 1.392526 0.000000 5.826875 7.456845 5.795371 5.475840 2.088421 4.360782 1.322108 1.363517 3.479121 6.476717 4.165881 6.206855 6.475931 6.159617 3.977821 6.694541 6.390973 2.096181 4.690941 3.583892 6.644457 5.017906 3.971485 4.679218 0.000000 4.489497 8.341008 7.803677 2.668627 2.077885 3.350364 2.730894 4.175268 1.091487 4.403451 2.165962 5.004695 5.404077 5.683695 4.019211 6.359155 6.604019 3.225941 4.557524 4.828840 6.890701 5.668328 5.875345 6.229924 3.871804 0.000000 2.871621 8.999568 6.627824 3.334194 2.067503 2.913103 3.318778 3.920439 1.092062 4.745893 2.143871 5.499081 6.269165 5.877544 3.173314 7.243958 6.908971 2.654446 3.202822 4.261207 7.516204 4.272827 5.107104 5.101734 4.143347 1.772301 0.000000 5.965507 6.535522 9.751789 2.353545 6.060158 3.914422 6.199492 8.047329 5.001682 1.092019 3.698055 2.160552 2.779229 3.309519 5.276609 4.118279 4.495929 7.252716 6.150351 6.042327 4.804390 7.483718 7.392095 8.014683 7.424141 5.021985 5.486978 0.000000 4.484462 6.537637 8.162959 2.408522 5.291887 2.597342 5.626226 7.125887 4.330290 1.089274 2.852960 2.161290 3.428028 2.635510 3.821064 4.585975 4.024038 6.291129 4.581646 4.689742 4.806851 5.874069 5.958991 6.452276 6.712110 4.729259 4.659311 1.773277 0.000000 7.542280 4.868091 10.286829 3.252201 6.091900 4.763984 5.650424 7.819069 5.467580 2.727907 4.427556 2.153476 1.084895 3.390209 6.003991 2.140235 3.869857 7.388759 7.226029 6.276261 3.379120 8.439883 7.630134 8.602298 6.815713 5.267839 6.340082 2.666721 3.778049 0.000000 5.138414 4.870833 7.023582 3.999267 5.494390 2.740829 5.485243 6.761053 5.122297 2.721940 3.672800 2.147964 3.386759 1.082540 3.364275 3.870010 2.143862 6.290594 4.412558 3.524860 3.380136 5.359348 4.653330 5.450357 6.262701 5.761064 5.623521 3.585573 2.384343 4.286909 0.000000 9.079820 2.862701 10.616065 5.360166 7.159705 6.041144 6.327191 8.373721 6.989288 4.680047 6.013252 3.412270 2.156541 3.869893 6.958963 1.082320 3.400784 8.315345 8.330696 6.721128 2.149962 9.315575 7.892242 9.109292 7.187440 6.916439 7.979463 4.851915 5.543565 2.474491 4.952276 0.000000 7.216485 2.862635 7.506845 5.850962 6.672104 4.625512 6.194086 7.409959 6.734385 4.679321 5.491205 3.410627 3.867520 2.157082 4.878132 3.401412 1.082526 7.370623 6.063747 4.278160 2.148788 6.663089 5.082400 6.229745 6.679936 7.310776 7.434208 5.412565 4.707467 4.952341 2.478976 4.290103 0.000000 3.655826 9.594830 4.926572 5.531689 2.141341 4.133042 3.242500 2.146472 2.874473 6.705146 3.938230 7.060850 7.802027 7.038884 3.460659 8.453702 7.753614 1.078971 3.146168 3.939002 8.419405 3.366533 4.104581 3.833556 3.154588 3.619605 2.552342 7.621501 6.543830 8.080914 6.707533 9.174792 8.004896 0.000000 4.881430 5.279703 4.879777 4.725667 3.554717 2.605805 3.255007 3.963405 4.086574 4.666248 3.426188 4.056235 4.774397 3.337914 2.136803 4.895572 3.499460 3.958039 3.375903 1.082753 4.310328 3.869012 2.150193 3.386608 3.495784 4.893012 4.710283 5.740268 4.603283 5.573253 3.197658 5.753842 3.514947 4.612827 0.000000 2.840089 10.060994 2.864815 6.930548 5.006454 4.610592 5.938794 4.952829 5.248565 7.270262 5.292231 7.619338 8.782918 7.068600 3.416448 9.385604 7.794477 4.335229 2.150012 3.867593 8.925214 1.081263 3.402836 2.153827 5.847270 6.303149 4.740482 8.226873 6.593744 9.365929 6.259265 10.347559 7.659438 3.731040 4.950231 0.000000 5.620717 6.898512 2.869134 6.995386 4.800325 4.563600 4.663853 4.054336 5.703053 7.005049 5.440975 6.470515 7.220890 5.554293 3.412682 7.184394 5.494723 4.450434 3.859465 2.149392 6.364794 3.397899 1.081862 2.149775 4.176992 6.633698 6.031288 8.091735 6.740645 8.051554 5.175892 7.987848 5.086801 4.862029 2.487526 4.293860 0.000000 6.826735 7.191750 6.211933 6.207889 3.129027 5.149574 2.100557 2.154072 4.463967 7.090010 5.021629 6.618995 6.724068 6.508892 4.773192 6.729388 6.516862 3.136702 5.578825 4.126960 6.619318 5.807287 4.397522 5.258473 1.079087 4.764329 5.195319 8.024215 7.400254 7.095845 6.720615 7.111691 6.751945 4.166206 3.838798 6.666100 4.341367 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2176481 0.1098309 0.0948449 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.28D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.92D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77638412081 -2653.77638412 1 2.646275421977e+03 -1.174502356436e+04 3.702982177481e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11703 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.64% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.80D-14 1.00D-09 XBig12= 3.94D+02 5.06D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 1.09D+02 1.81D+00. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 1.20D+00 8.30D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 8.46D-03 6.25D-03. 114 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 3.30D-05 4.59D-04. 114 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 6.12D-08 2.01D-05. 67 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 8.84D-11 6.28D-07. 4 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 1.18D-13 2.76D-08. 1 vectors produced by pass 8 Test12= 5.80D-14 1.00D-09 XBig12= 1.35D-16 1.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 756 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.396 17.636 311.306 -24.565 15.376 208.407 466.995 28.885 526.287 -55.762 30.087 337.277 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT121493.100S Fri Jul 23 16:38:44 2021 -3.51224117e-01 -1.34675459e+00 -4.48963111e-01 3.20395764e+02 1.76356898e+01 3.11306021e+02 -2.45652068e+01 1.53762696e+01 2.08407461e+02 -1.9715 -0.0028 -0.0021 -0.0019 0.5174 3.1436 9.5948 15.5229 24.7603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5647 15.5180 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0.000000817 -0.000002153 -0.000007598 -0.000004005 0.000003859 0.000002820 0.000003253 0.000000541 0.000001364 0.000002202 -0.000000854 0.000001266 -0.000000816 0.000002957 -0.000001712 -0.000001011 -0.000000246 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=checkguess=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 CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.0412951200 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 -0.0517143358 0.000000 9.508826 0.000000 5.419195 9.658915 0.000000 4.678611 7.001474 8.514249 0.000000 4.139787 7.889268 5.977018 3.899037 0.000000 3.069028 6.566814 5.953663 2.650041 3.005445 0.000000 5.294451 6.994302 6.386853 4.196744 1.357620 3.475652 0.000000 5.304270 8.535181 4.978967 6.017358 2.190838 4.600397 2.264725 0.000000 3.562889 8.072650 6.768838 2.743528 1.449251 2.506483 2.438663 3.606430 0.000000 5.175250 6.054773 8.688853 1.847761 5.161091 2.865614 5.301682 7.070242 4.212744 0.000000 3.391620 7.030788 6.792640 1.768953 2.479476 1.266449 3.044436 4.491066 1.531268 2.793029 0.000000 5.981204 4.548350 8.549402 2.813979 5.354347 3.171015 5.144022 6.989808 4.765989 1.506426 3.364539 0.000000 7.182749 4.018490 9.529377 3.397864 5.880297 4.266376 5.404028 7.459950 5.394293 2.524598 4.208685 1.398372 0.000000 5.876806 4.020450 7.692939 3.822376 5.545226 3.117174 5.312658 6.860401 5.205341 2.523405 3.784075 1.396959 2.404390 0.000000 2.745355 7.012389 4.555178 3.992424 2.938193 1.400439 3.497177 3.913512 2.983025 4.217189 2.361587 4.330654 5.400357 3.915434 0.000000 8.124180 2.727948 9.734399 4.660992 6.518875 5.096673 5.806162 7.788790 6.302449 3.809027 5.197040 2.429064 1.390815 2.787601 6.012780 0.000000 6.989762 2.727190 7.933091 4.983642 6.220178 4.177345 5.724790 7.216439 6.144100 3.808852 4.860129 2.427946 2.785016 1.392841 4.716379 2.423211 0.000000 4.173056 8.738490 5.116511 5.143167 1.353859 3.815522 2.216046 1.317701 2.538064 6.311272 3.574582 6.488324 7.098395 6.482625 3.249078 7.651078 7.083330 0.000000 1.761617 8.355510 4.010091 4.833662 3.491426 2.464147 4.385357 4.214498 3.473644 5.166172 3.202936 5.529917 6.679683 5.127821 1.402265 7.370471 5.991391 3.382274 0.000000 4.033480 6.303524 4.017045 4.888450 3.349669 2.415338 3.441377 3.667322 3.869724 4.950541 3.346697 4.632277 5.531086 3.937665 1.402443 5.820324 4.324396 3.491657 2.400236 0.000000 8.025083 1.759436 8.979085 5.313117 6.662990 5.044385 5.947609 7.663247 6.624011 4.295350 5.459633 2.788924 2.398184 2.399832 5.703369 1.392355 1.390592 7.632676 7.054285 5.271579 0.000000 2.714077 9.002181 2.718662 6.188735 4.262502 3.735113 5.068480 4.287870 4.584947 6.477729 4.506852 6.696790 7.819676 6.111687 2.440279 8.363521 6.783303 3.730056 1.391702 2.786351 7.884877 0.000000 4.539053 7.121602 2.729794 6.223831 4.127505 3.696294 4.251640 3.724394 4.879579 6.302898 4.600881 5.968679 6.852265 5.146625 2.432573 7.020576 5.357072 3.809852 2.777681 1.387009 6.325428 2.420392 0.000000 4.006970 8.444021 1.755369 6.767698 4.520400 4.198378 4.993126 4.037499 5.170312 6.950975 5.061237 6.870205 7.880784 6.108342 2.799872 8.198559 6.501602 3.913775 2.394490 2.398909 7.557360 1.388994 1.392526 0.000000 5.826875 7.456845 5.795371 5.475840 2.088421 4.360782 1.322108 1.363517 3.479121 6.476717 4.165881 6.206855 6.475931 6.159617 3.977821 6.694541 6.390973 2.096181 4.690941 3.583892 6.644457 5.017906 3.971485 4.679218 0.000000 4.489497 8.341008 7.803677 2.668627 2.077885 3.350364 2.730894 4.175268 1.091487 4.403451 2.165962 5.004695 5.404077 5.683695 4.019211 6.359155 6.604019 3.225941 4.557524 4.828840 6.890701 5.668328 5.875345 6.229924 3.871804 0.000000 2.871621 8.999568 6.627824 3.334194 2.067503 2.913103 3.318778 3.920439 1.092062 4.745893 2.143871 5.499081 6.269165 5.877544 3.173314 7.243958 6.908971 2.654446 3.202822 4.261207 7.516204 4.272827 5.107104 5.101734 4.143347 1.772301 0.000000 5.965507 6.535522 9.751789 2.353545 6.060158 3.914422 6.199492 8.047329 5.001682 1.092019 3.698055 2.160552 2.779229 3.309519 5.276609 4.118279 4.495929 7.252716 6.150351 6.042327 4.804390 7.483718 7.392095 8.014683 7.424141 5.021985 5.486978 0.000000 4.484462 6.537637 8.162959 2.408522 5.291887 2.597342 5.626226 7.125887 4.330290 1.089274 2.852960 2.161290 3.428028 2.635510 3.821064 4.585975 4.024038 6.291129 4.581646 4.689742 4.806851 5.874069 5.958991 6.452276 6.712110 4.729259 4.659311 1.773277 0.000000 7.542280 4.868091 10.286829 3.252201 6.091900 4.763984 5.650424 7.819069 5.467580 2.727907 4.427556 2.153476 1.084895 3.390209 6.003991 2.140235 3.869857 7.388759 7.226029 6.276261 3.379120 8.439883 7.630134 8.602298 6.815713 5.267839 6.340082 2.666721 3.778049 0.000000 5.138414 4.870833 7.023582 3.999267 5.494390 2.740829 5.485243 6.761053 5.122297 2.721940 3.672800 2.147964 3.386759 1.082540 3.364275 3.870010 2.143862 6.290594 4.412558 3.524860 3.380136 5.359348 4.653330 5.450357 6.262701 5.761064 5.623521 3.585573 2.384343 4.286909 0.000000 9.079820 2.862701 10.616065 5.360166 7.159705 6.041144 6.327191 8.373721 6.989288 4.680047 6.013252 3.412270 2.156541 3.869893 6.958963 1.082320 3.400784 8.315345 8.330696 6.721128 2.149962 9.315575 7.892242 9.109292 7.187440 6.916439 7.979463 4.851915 5.543565 2.474491 4.952276 0.000000 7.216485 2.862635 7.506845 5.850962 6.672104 4.625512 6.194086 7.409959 6.734385 4.679321 5.491205 3.410627 3.867520 2.157082 4.878132 3.401412 1.082526 7.370623 6.063747 4.278160 2.148788 6.663089 5.082400 6.229745 6.679936 7.310776 7.434208 5.412565 4.707467 4.952341 2.478976 4.290103 0.000000 3.655826 9.594830 4.926572 5.531689 2.141341 4.133042 3.242500 2.146472 2.874473 6.705146 3.938230 7.060850 7.802027 7.038884 3.460659 8.453702 7.753614 1.078971 3.146168 3.939002 8.419405 3.366533 4.104581 3.833556 3.154588 3.619605 2.552342 7.621501 6.543830 8.080914 6.707533 9.174792 8.004896 0.000000 4.881430 5.279703 4.879777 4.725667 3.554717 2.605805 3.255007 3.963405 4.086574 4.666248 3.426188 4.056235 4.774397 3.337914 2.136803 4.895572 3.499460 3.958039 3.375903 1.082753 4.310328 3.869012 2.150193 3.386608 3.495784 4.893012 4.710283 5.740268 4.603283 5.573253 3.197658 5.753842 3.514947 4.612827 0.000000 2.840089 10.060994 2.864815 6.930548 5.006454 4.610592 5.938794 4.952829 5.248565 7.270262 5.292231 7.619338 8.782918 7.068600 3.416448 9.385604 7.794477 4.335229 2.150012 3.867593 8.925214 1.081263 3.402836 2.153827 5.847270 6.303149 4.740482 8.226873 6.593744 9.365929 6.259265 10.347559 7.659438 3.731040 4.950231 0.000000 5.620717 6.898512 2.869134 6.995386 4.800325 4.563600 4.663853 4.054336 5.703053 7.005049 5.440975 6.470515 7.220890 5.554293 3.412682 7.184394 5.494723 4.450434 3.859465 2.149392 6.364794 3.397899 1.081862 2.149775 4.176992 6.633698 6.031288 8.091735 6.740645 8.051554 5.175892 7.987848 5.086801 4.862029 2.487526 4.293860 0.000000 6.826735 7.191750 6.211933 6.207889 3.129027 5.149574 2.100557 2.154072 4.463967 7.090010 5.021629 6.618995 6.724068 6.508892 4.773192 6.729388 6.516862 3.136702 5.578825 4.126960 6.619318 5.807287 4.397522 5.258473 1.079087 4.764329 5.195319 8.024215 7.400254 7.095845 6.720615 7.111691 6.751945 4.166206 3.838798 6.666100 4.341367 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2176481 0.1098309 0.0948449 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.28D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.92D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77638412088 -2653.77638412078 0.000000000092 -2653.77638412 2 2.646275421808e+03 -1.174502355785e+04 3.702982171137e+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. PT1379.100S Fri Jul 23 16:40:11 2021 GINC-CIBELES2-318 PAULAPLA 23-Jul-2021 0 Wavefunction imibenconazole_trans CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7763841 RMSD=8.952e-09 Dipole=-0.6761771,0.9209432,0.9128669 Quadrupole=-4.5323378,4.555731,-0.0233931,-0.9681378,-0.1596069,2.8300522 PG=C01 [X(C17H13Cl3N4S1)] 0 1.3829395682 0.3071882413 3.6012715076 0 -4.0617405652 -1.4667281883 -3.9899374749 0 4.0472422493 -3.519421187 0.8397098637 0 -1.7071341223 2.7513680281 1.0780141941 0 1.9104520768 1.9739231282 -0.1512689748 0 -0.372184363 0.4621504808 1.0884130164 0 1.5279452654 1.8841549826 -1.4507932428 0 3.6001092265 1.0161670297 -1.1649411361 0 1.0176853721 2.5335893586 0.8437536437 0 -3.0469182651 1.4846093674 1.1985129455 0 -0.2710468012 1.7214452936 0.9998690578 0 -3.3015798097 0.7491138681 -0.0912595482 0 -3.8492812911 1.4118694796 -1.1940837139 0 -2.9961797638 -0.6089280976 -0.209358201 0 0.7090554419 -0.4267227169 1.0431020982 0 -4.086888544 0.7425347328 -2.3898676446 0 -3.2318579953 -1.2962019468 -1.3976834644 0 3.1485837599 1.446358325 -0.0041675423 0 1.5662494787 -0.6457488908 2.1310326856 0 0.892736772 -1.2170006816 -0.1008240716 0 -3.7720235426 -0.610732241 -2.4803180051 0 2.5836291188 -1.5940723277 2.0814800155 0 1.9130872094 -2.1535078705 -0.1758867796 0 2.7530559814 -2.3362007002 0.9196514762 0 2.5735159623 1.3040322373 -2.0148929766 0 0.7834662182 3.5638144553 0.5696713952 0 1.5405315923 2.540074453 1.8024969478 0 -3.9179703909 2.0670730362 1.5059358844 0 -2.7783190881 0.8035003198 2.005026138 0 -4.0826758488 2.4691174659 -1.1251534284 0 -2.5545325775 -1.1312913641 0.6296747127 0 -4.5082869896 1.2601797401 -3.2418560358 0 -2.9940529093 -2.348703911 -1.4845745268 0 3.6528815191 1.3901462039 0.9480415197 0 0.2294834841 -1.0568882746 -0.9415463982 0 3.2334596999 -1.7410357584 2.9330968458 0 2.0617138534 -2.7339250043 -1.0766932137 0 2.5991850143 1.0845661065 -3.071114718 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=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum imibenconazole_trans CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.0412951200 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 -0.0517143358 0.000000 9.508826 0.000000 5.419195 9.658915 0.000000 4.678611 7.001474 8.514249 0.000000 4.139787 7.889268 5.977018 3.899037 0.000000 3.069028 6.566814 5.953663 2.650041 3.005445 0.000000 5.294451 6.994302 6.386853 4.196744 1.357620 3.475652 0.000000 5.304270 8.535181 4.978967 6.017358 2.190838 4.600397 2.264725 0.000000 3.562889 8.072650 6.768838 2.743528 1.449251 2.506483 2.438663 3.606430 0.000000 5.175250 6.054773 8.688853 1.847761 5.161091 2.865614 5.301682 7.070242 4.212744 0.000000 3.391620 7.030788 6.792640 1.768953 2.479476 1.266449 3.044436 4.491066 1.531268 2.793029 0.000000 5.981204 4.548350 8.549402 2.813979 5.354347 3.171015 5.144022 6.989808 4.765989 1.506426 3.364539 0.000000 7.182749 4.018490 9.529377 3.397864 5.880297 4.266376 5.404028 7.459950 5.394293 2.524598 4.208685 1.398372 0.000000 5.876806 4.020450 7.692939 3.822376 5.545226 3.117174 5.312658 6.860401 5.205341 2.523405 3.784075 1.396959 2.404390 0.000000 2.745355 7.012389 4.555178 3.992424 2.938193 1.400439 3.497177 3.913512 2.983025 4.217189 2.361587 4.330654 5.400357 3.915434 0.000000 8.124180 2.727948 9.734399 4.660992 6.518875 5.096673 5.806162 7.788790 6.302449 3.809027 5.197040 2.429064 1.390815 2.787601 6.012780 0.000000 6.989762 2.727190 7.933091 4.983642 6.220178 4.177345 5.724790 7.216439 6.144100 3.808852 4.860129 2.427946 2.785016 1.392841 4.716379 2.423211 0.000000 4.173056 8.738490 5.116511 5.143167 1.353859 3.815522 2.216046 1.317701 2.538064 6.311272 3.574582 6.488324 7.098395 6.482625 3.249078 7.651078 7.083330 0.000000 1.761617 8.355510 4.010091 4.833662 3.491426 2.464147 4.385357 4.214498 3.473644 5.166172 3.202936 5.529917 6.679683 5.127821 1.402265 7.370471 5.991391 3.382274 0.000000 4.033480 6.303524 4.017045 4.888450 3.349669 2.415338 3.441377 3.667322 3.869724 4.950541 3.346697 4.632277 5.531086 3.937665 1.402443 5.820324 4.324396 3.491657 2.400236 0.000000 8.025083 1.759436 8.979085 5.313117 6.662990 5.044385 5.947609 7.663247 6.624011 4.295350 5.459633 2.788924 2.398184 2.399832 5.703369 1.392355 1.390592 7.632676 7.054285 5.271579 0.000000 2.714077 9.002181 2.718662 6.188735 4.262502 3.735113 5.068480 4.287870 4.584947 6.477729 4.506852 6.696790 7.819676 6.111687 2.440279 8.363521 6.783303 3.730056 1.391702 2.786351 7.884877 0.000000 4.539053 7.121602 2.729794 6.223831 4.127505 3.696294 4.251640 3.724394 4.879579 6.302898 4.600881 5.968679 6.852265 5.146625 2.432573 7.020576 5.357072 3.809852 2.777681 1.387009 6.325428 2.420392 0.000000 4.006970 8.444021 1.755369 6.767698 4.520400 4.198378 4.993126 4.037499 5.170312 6.950975 5.061237 6.870205 7.880784 6.108342 2.799872 8.198559 6.501602 3.913775 2.394490 2.398909 7.557360 1.388994 1.392526 0.000000 5.826875 7.456845 5.795371 5.475840 2.088421 4.360782 1.322108 1.363517 3.479121 6.476717 4.165881 6.206855 6.475931 6.159617 3.977821 6.694541 6.390973 2.096181 4.690941 3.583892 6.644457 5.017906 3.971485 4.679218 0.000000 4.489497 8.341008 7.803677 2.668627 2.077885 3.350364 2.730894 4.175268 1.091487 4.403451 2.165962 5.004695 5.404077 5.683695 4.019211 6.359155 6.604019 3.225941 4.557524 4.828840 6.890701 5.668328 5.875345 6.229924 3.871804 0.000000 2.871621 8.999568 6.627824 3.334194 2.067503 2.913103 3.318778 3.920439 1.092062 4.745893 2.143871 5.499081 6.269165 5.877544 3.173314 7.243958 6.908971 2.654446 3.202822 4.261207 7.516204 4.272827 5.107104 5.101734 4.143347 1.772301 0.000000 5.965507 6.535522 9.751789 2.353545 6.060158 3.914422 6.199492 8.047329 5.001682 1.092019 3.698055 2.160552 2.779229 3.309519 5.276609 4.118279 4.495929 7.252716 6.150351 6.042327 4.804390 7.483718 7.392095 8.014683 7.424141 5.021985 5.486978 0.000000 4.484462 6.537637 8.162959 2.408522 5.291887 2.597342 5.626226 7.125887 4.330290 1.089274 2.852960 2.161290 3.428028 2.635510 3.821064 4.585975 4.024038 6.291129 4.581646 4.689742 4.806851 5.874069 5.958991 6.452276 6.712110 4.729259 4.659311 1.773277 0.000000 7.542280 4.868091 10.286829 3.252201 6.091900 4.763984 5.650424 7.819069 5.467580 2.727907 4.427556 2.153476 1.084895 3.390209 6.003991 2.140235 3.869857 7.388759 7.226029 6.276261 3.379120 8.439883 7.630134 8.602298 6.815713 5.267839 6.340082 2.666721 3.778049 0.000000 5.138414 4.870833 7.023582 3.999267 5.494390 2.740829 5.485243 6.761053 5.122297 2.721940 3.672800 2.147964 3.386759 1.082540 3.364275 3.870010 2.143862 6.290594 4.412558 3.524860 3.380136 5.359348 4.653330 5.450357 6.262701 5.761064 5.623521 3.585573 2.384343 4.286909 0.000000 9.079820 2.862701 10.616065 5.360166 7.159705 6.041144 6.327191 8.373721 6.989288 4.680047 6.013252 3.412270 2.156541 3.869893 6.958963 1.082320 3.400784 8.315345 8.330696 6.721128 2.149962 9.315575 7.892242 9.109292 7.187440 6.916439 7.979463 4.851915 5.543565 2.474491 4.952276 0.000000 7.216485 2.862635 7.506845 5.850962 6.672104 4.625512 6.194086 7.409959 6.734385 4.679321 5.491205 3.410627 3.867520 2.157082 4.878132 3.401412 1.082526 7.370623 6.063747 4.278160 2.148788 6.663089 5.082400 6.229745 6.679936 7.310776 7.434208 5.412565 4.707467 4.952341 2.478976 4.290103 0.000000 3.655826 9.594830 4.926572 5.531689 2.141341 4.133042 3.242500 2.146472 2.874473 6.705146 3.938230 7.060850 7.802027 7.038884 3.460659 8.453702 7.753614 1.078971 3.146168 3.939002 8.419405 3.366533 4.104581 3.833556 3.154588 3.619605 2.552342 7.621501 6.543830 8.080914 6.707533 9.174792 8.004896 0.000000 4.881430 5.279703 4.879777 4.725667 3.554717 2.605805 3.255007 3.963405 4.086574 4.666248 3.426188 4.056235 4.774397 3.337914 2.136803 4.895572 3.499460 3.958039 3.375903 1.082753 4.310328 3.869012 2.150193 3.386608 3.495784 4.893012 4.710283 5.740268 4.603283 5.573253 3.197658 5.753842 3.514947 4.612827 0.000000 2.840089 10.060994 2.864815 6.930548 5.006454 4.610592 5.938794 4.952829 5.248565 7.270262 5.292231 7.619338 8.782918 7.068600 3.416448 9.385604 7.794477 4.335229 2.150012 3.867593 8.925214 1.081263 3.402836 2.153827 5.847270 6.303149 4.740482 8.226873 6.593744 9.365929 6.259265 10.347559 7.659438 3.731040 4.950231 0.000000 5.620717 6.898512 2.869134 6.995386 4.800325 4.563600 4.663853 4.054336 5.703053 7.005049 5.440975 6.470515 7.220890 5.554293 3.412682 7.184394 5.494723 4.450434 3.859465 2.149392 6.364794 3.397899 1.081862 2.149775 4.176992 6.633698 6.031288 8.091735 6.740645 8.051554 5.175892 7.987848 5.086801 4.862029 2.487526 4.293860 0.000000 6.826735 7.191750 6.211933 6.207889 3.129027 5.149574 2.100557 2.154072 4.463967 7.090010 5.021629 6.618995 6.724068 6.508892 4.773192 6.729388 6.516862 3.136702 5.578825 4.126960 6.619318 5.807287 4.397522 5.258473 1.079087 4.764329 5.195319 8.024215 7.400254 7.095845 6.720615 7.111691 6.751945 4.166206 3.838798 6.666100 4.341367 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2176481 0.1098309 0.0948449 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.28D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.92D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77638412087 -2653.77638412056 0.000000000315 -2653.77638412 2 2.646275421808e+03 -1.174502355785e+04 3.702982171137e+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 4.0761 304.17 0.0622 0.000 105 106 0.66841 105 108 -0.10388 -2653.62659030 2 Singlet-A 4.5667 271.50 0.0316 0.000 102 106 -0.18883 102 110 0.12311 105 107 0.56394 105 108 0.31464 3 Singlet-A 4.7478 261.14 0.0489 0.000 104 106 -0.22485 105 106 0.13149 105 107 -0.32667 105 108 0.52799 105 110 -0.10430 4 Singlet-A 4.8103 257.75 0.0331 0.000 104 106 0.63833 105 107 -0.15789 105 108 0.21185 5 Singlet-A 4.9394 251.01 0.0265 0.000 101 107 -0.10428 103 106 0.38214 103 107 -0.23583 103 108 0.16332 104 107 0.10427 104 109 -0.27058 104 110 0.10337 105 109 0.28264 105 110 -0.24208 6 Singlet-A 5.0191 247.03 0.0932 0.000 103 106 -0.31683 104 106 -0.12655 104 108 0.13301 105 109 0.46691 105 110 0.23843 105 111 -0.10886 7 Singlet-A 5.1055 242.85 0.0105 0.000 101 107 0.13768 101 108 -0.10372 103 106 0.25266 104 107 0.24653 104 108 -0.19951 104 109 0.14250 105 110 0.41000 105 111 -0.18882 105 112 -0.17454 8 Singlet-A 5.1409 241.17 0.0028 0.000 103 106 0.12325 103 107 0.34021 103 108 -0.22769 104 108 -0.11118 104 109 0.24782 104 110 -0.10609 105 109 0.38913 105 110 -0.22238 9 Singlet-A 5.1503 240.73 0.0118 0.000 103 106 0.11468 104 108 -0.10215 104 112 0.10025 105 112 0.62995 105 113 0.16130 10 Singlet-A 5.2007 238.40 0.0337 0.000 101 106 -0.10204 101 107 0.13339 103 106 -0.29251 103 107 -0.24583 104 107 0.39667 104 109 0.18680 105 110 -0.21556 105 111 0.19120 PT56175.500S Fri Jul 23 17:38:46 2021 GINC-CIBELES2-318 PAULAPLA 23-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7763841 RMSD=8.961e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 1.3829395682 0.3071882413 3.6012715076 0 -4.0617405652 -1.4667281883 -3.9899374749 0 4.0472422493 -3.519421187 0.8397098637 0 -1.7071341223 2.7513680281 1.0780141941 0 1.9104520768 1.9739231282 -0.1512689748 0 -0.372184363 0.4621504808 1.0884130164 0 1.5279452654 1.8841549826 -1.4507932428 0 3.6001092265 1.0161670297 -1.1649411361 0 1.0176853721 2.5335893586 0.8437536437 0 -3.0469182651 1.4846093674 1.1985129455 0 -0.2710468012 1.7214452936 0.9998690578 0 -3.3015798097 0.7491138681 -0.0912595482 0 -3.8492812911 1.4118694796 -1.1940837139 0 -2.9961797638 -0.6089280976 -0.209358201 0 0.7090554419 -0.4267227169 1.0431020982 0 -4.086888544 0.7425347328 -2.3898676446 0 -3.2318579953 -1.2962019468 -1.3976834644 0 3.1485837599 1.446358325 -0.0041675423 0 1.5662494787 -0.6457488908 2.1310326856 0 0.892736772 -1.2170006816 -0.1008240716 0 -3.7720235426 -0.610732241 -2.4803180051 0 2.5836291188 -1.5940723277 2.0814800155 0 1.9130872094 -2.1535078705 -0.1758867796 0 2.7530559814 -2.3362007002 0.9196514762 0 2.5735159623 1.3040322373 -2.0148929766 0 0.7834662182 3.5638144553 0.5696713952 0 1.5405315923 2.540074453 1.8024969478 0 -3.9179703909 2.0670730362 1.5059358844 0 -2.7783190881 0.8035003198 2.005026138 0 -4.0826758488 2.4691174659 -1.1251534284 0 -2.5545325775 -1.1312913641 0.6296747127 0 -4.5082869896 1.2601797401 -3.2418560358 0 -2.9940529093 -2.348703911 -1.4845745268 0 3.6528815191 1.3901462039 0.9480415197 0 0.2294834841 -1.0568882746 -0.9415463982 0 3.2334596999 -1.7410357584 2.9330968458 0 2.0617138534 -2.7339250043 -1.0766932137 0 2.5991850143 1.0845661065 -3.071114718 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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imibenconazole_trans CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1274 A 1124 A 1124 1658 1274 105 105 2742.0412951200 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 -0.0517143358 0.000000 9.508826 0.000000 5.419195 9.658915 0.000000 4.678611 7.001474 8.514249 0.000000 4.139787 7.889268 5.977018 3.899037 0.000000 3.069028 6.566814 5.953663 2.650041 3.005445 0.000000 5.294451 6.994302 6.386853 4.196744 1.357620 3.475652 0.000000 5.304270 8.535181 4.978967 6.017358 2.190838 4.600397 2.264725 0.000000 3.562889 8.072650 6.768838 2.743528 1.449251 2.506483 2.438663 3.606430 0.000000 5.175250 6.054773 8.688853 1.847761 5.161091 2.865614 5.301682 7.070242 4.212744 0.000000 3.391620 7.030788 6.792640 1.768953 2.479476 1.266449 3.044436 4.491066 1.531268 2.793029 0.000000 5.981204 4.548350 8.549402 2.813979 5.354347 3.171015 5.144022 6.989808 4.765989 1.506426 3.364539 0.000000 7.182749 4.018490 9.529377 3.397864 5.880297 4.266376 5.404028 7.459950 5.394293 2.524598 4.208685 1.398372 0.000000 5.876806 4.020450 7.692939 3.822376 5.545226 3.117174 5.312658 6.860401 5.205341 2.523405 3.784075 1.396959 2.404390 0.000000 2.745355 7.012389 4.555178 3.992424 2.938193 1.400439 3.497177 3.913512 2.983025 4.217189 2.361587 4.330654 5.400357 3.915434 0.000000 8.124180 2.727948 9.734399 4.660992 6.518875 5.096673 5.806162 7.788790 6.302449 3.809027 5.197040 2.429064 1.390815 2.787601 6.012780 0.000000 6.989762 2.727190 7.933091 4.983642 6.220178 4.177345 5.724790 7.216439 6.144100 3.808852 4.860129 2.427946 2.785016 1.392841 4.716379 2.423211 0.000000 4.173056 8.738490 5.116511 5.143167 1.353859 3.815522 2.216046 1.317701 2.538064 6.311272 3.574582 6.488324 7.098395 6.482625 3.249078 7.651078 7.083330 0.000000 1.761617 8.355510 4.010091 4.833662 3.491426 2.464147 4.385357 4.214498 3.473644 5.166172 3.202936 5.529917 6.679683 5.127821 1.402265 7.370471 5.991391 3.382274 0.000000 4.033480 6.303524 4.017045 4.888450 3.349669 2.415338 3.441377 3.667322 3.869724 4.950541 3.346697 4.632277 5.531086 3.937665 1.402443 5.820324 4.324396 3.491657 2.400236 0.000000 8.025083 1.759436 8.979085 5.313117 6.662990 5.044385 5.947609 7.663247 6.624011 4.295350 5.459633 2.788924 2.398184 2.399832 5.703369 1.392355 1.390592 7.632676 7.054285 5.271579 0.000000 2.714077 9.002181 2.718662 6.188735 4.262502 3.735113 5.068480 4.287870 4.584947 6.477729 4.506852 6.696790 7.819676 6.111687 2.440279 8.363521 6.783303 3.730056 1.391702 2.786351 7.884877 0.000000 4.539053 7.121602 2.729794 6.223831 4.127505 3.696294 4.251640 3.724394 4.879579 6.302898 4.600881 5.968679 6.852265 5.146625 2.432573 7.020576 5.357072 3.809852 2.777681 1.387009 6.325428 2.420392 0.000000 4.006970 8.444021 1.755369 6.767698 4.520400 4.198378 4.993126 4.037499 5.170312 6.950975 5.061237 6.870205 7.880784 6.108342 2.799872 8.198559 6.501602 3.913775 2.394490 2.398909 7.557360 1.388994 1.392526 0.000000 5.826875 7.456845 5.795371 5.475840 2.088421 4.360782 1.322108 1.363517 3.479121 6.476717 4.165881 6.206855 6.475931 6.159617 3.977821 6.694541 6.390973 2.096181 4.690941 3.583892 6.644457 5.017906 3.971485 4.679218 0.000000 4.489497 8.341008 7.803677 2.668627 2.077885 3.350364 2.730894 4.175268 1.091487 4.403451 2.165962 5.004695 5.404077 5.683695 4.019211 6.359155 6.604019 3.225941 4.557524 4.828840 6.890701 5.668328 5.875345 6.229924 3.871804 0.000000 2.871621 8.999568 6.627824 3.334194 2.067503 2.913103 3.318778 3.920439 1.092062 4.745893 2.143871 5.499081 6.269165 5.877544 3.173314 7.243958 6.908971 2.654446 3.202822 4.261207 7.516204 4.272827 5.107104 5.101734 4.143347 1.772301 0.000000 5.965507 6.535522 9.751789 2.353545 6.060158 3.914422 6.199492 8.047329 5.001682 1.092019 3.698055 2.160552 2.779229 3.309519 5.276609 4.118279 4.495929 7.252716 6.150351 6.042327 4.804390 7.483718 7.392095 8.014683 7.424141 5.021985 5.486978 0.000000 4.484462 6.537637 8.162959 2.408522 5.291887 2.597342 5.626226 7.125887 4.330290 1.089274 2.852960 2.161290 3.428028 2.635510 3.821064 4.585975 4.024038 6.291129 4.581646 4.689742 4.806851 5.874069 5.958991 6.452276 6.712110 4.729259 4.659311 1.773277 0.000000 7.542280 4.868091 10.286829 3.252201 6.091900 4.763984 5.650424 7.819069 5.467580 2.727907 4.427556 2.153476 1.084895 3.390209 6.003991 2.140235 3.869857 7.388759 7.226029 6.276261 3.379120 8.439883 7.630134 8.602298 6.815713 5.267839 6.340082 2.666721 3.778049 0.000000 5.138414 4.870833 7.023582 3.999267 5.494390 2.740829 5.485243 6.761053 5.122297 2.721940 3.672800 2.147964 3.386759 1.082540 3.364275 3.870010 2.143862 6.290594 4.412558 3.524860 3.380136 5.359348 4.653330 5.450357 6.262701 5.761064 5.623521 3.585573 2.384343 4.286909 0.000000 9.079820 2.862701 10.616065 5.360166 7.159705 6.041144 6.327191 8.373721 6.989288 4.680047 6.013252 3.412270 2.156541 3.869893 6.958963 1.082320 3.400784 8.315345 8.330696 6.721128 2.149962 9.315575 7.892242 9.109292 7.187440 6.916439 7.979463 4.851915 5.543565 2.474491 4.952276 0.000000 7.216485 2.862635 7.506845 5.850962 6.672104 4.625512 6.194086 7.409959 6.734385 4.679321 5.491205 3.410627 3.867520 2.157082 4.878132 3.401412 1.082526 7.370623 6.063747 4.278160 2.148788 6.663089 5.082400 6.229745 6.679936 7.310776 7.434208 5.412565 4.707467 4.952341 2.478976 4.290103 0.000000 3.655826 9.594830 4.926572 5.531689 2.141341 4.133042 3.242500 2.146472 2.874473 6.705146 3.938230 7.060850 7.802027 7.038884 3.460659 8.453702 7.753614 1.078971 3.146168 3.939002 8.419405 3.366533 4.104581 3.833556 3.154588 3.619605 2.552342 7.621501 6.543830 8.080914 6.707533 9.174792 8.004896 0.000000 4.881430 5.279703 4.879777 4.725667 3.554717 2.605805 3.255007 3.963405 4.086574 4.666248 3.426188 4.056235 4.774397 3.337914 2.136803 4.895572 3.499460 3.958039 3.375903 1.082753 4.310328 3.869012 2.150193 3.386608 3.495784 4.893012 4.710283 5.740268 4.603283 5.573253 3.197658 5.753842 3.514947 4.612827 0.000000 2.840089 10.060994 2.864815 6.930548 5.006454 4.610592 5.938794 4.952829 5.248565 7.270262 5.292231 7.619338 8.782918 7.068600 3.416448 9.385604 7.794477 4.335229 2.150012 3.867593 8.925214 1.081263 3.402836 2.153827 5.847270 6.303149 4.740482 8.226873 6.593744 9.365929 6.259265 10.347559 7.659438 3.731040 4.950231 0.000000 5.620717 6.898512 2.869134 6.995386 4.800325 4.563600 4.663853 4.054336 5.703053 7.005049 5.440975 6.470515 7.220890 5.554293 3.412682 7.184394 5.494723 4.450434 3.859465 2.149392 6.364794 3.397899 1.081862 2.149775 4.176992 6.633698 6.031288 8.091735 6.740645 8.051554 5.175892 7.987848 5.086801 4.862029 2.487526 4.293860 0.000000 6.826735 7.191750 6.211933 6.207889 3.129027 5.149574 2.100557 2.154072 4.463967 7.090010 5.021629 6.618995 6.724068 6.508892 4.773192 6.729388 6.516862 3.136702 5.578825 4.126960 6.619318 5.807287 4.397522 5.258473 1.079087 4.764329 5.195319 8.024215 7.400254 7.095845 6.720615 7.111691 6.751945 4.166206 3.838798 6.666100 4.341367 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2176481 0.1098309 0.0948449 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1124 RedAO= T EigKep= 1.09D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.28D-07 NBFU= 1119 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1252 1252 1252 1252 1252 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.78017635751 -2653.86020823270 -0.080031875188 -2653.85976346118 0.000444771517 -2653.86083539027 -0.001071929090 -2653.86087312840 -0.000037738136 -2653.86088299960 -0.000009871196 -2653.86088494961 -0.000001950008 -2653.86088503024 -0.000000080630 -2653.86088506287 -0.000000032630 -2653.86088506498 -0.000000002108 -2653.86088506513 -0.000000000151 -2653.86088506533 -0.000000000200 -2653.86088506498 0.000000000349 -2653.86088506 13 2.645908095409e+03 -1.174524259664e+04 3.703484035380e+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. PT54334.500S Fri Jul 23 18:35:28 2021 GINC-CIBELES2-318 PAULAPLA 23-Jul-2021 0 Single Point imibenconazole_trans CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8608851 RMSD=4.277e-09 Dipole=-0.700005,0.9159642,0.9005956 Quadrupole=-4.3757423,4.4464284,-0.0706862,-0.8684657,-0.3220201,2.6892088 PG=C01 [X(C17H13Cl3N4S1)] 0 1.3829395682 0.3071882413 3.6012715076 0 -4.0617405652 -1.4667281883 -3.9899374749 0 4.0472422493 -3.519421187 0.8397098637 0 -1.7071341223 2.7513680281 1.0780141941 0 1.9104520768 1.9739231282 -0.1512689748 0 -0.372184363 0.4621504808 1.0884130164 0 1.5279452654 1.8841549826 -1.4507932428 0 3.6001092265 1.0161670297 -1.1649411361 0 1.0176853721 2.5335893586 0.8437536437 0 -3.0469182651 1.4846093674 1.1985129455 0 -0.2710468012 1.7214452936 0.9998690578 0 -3.3015798097 0.7491138681 -0.0912595482 0 -3.8492812911 1.4118694796 -1.1940837139 0 -2.9961797638 -0.6089280976 -0.209358201 0 0.7090554419 -0.4267227169 1.0431020982 0 -4.086888544 0.7425347328 -2.3898676446 0 -3.2318579953 -1.2962019468 -1.3976834644 0 3.1485837599 1.446358325 -0.0041675423 0 1.5662494787 -0.6457488908 2.1310326856 0 0.892736772 -1.2170006816 -0.1008240716 0 -3.7720235426 -0.610732241 -2.4803180051 0 2.5836291188 -1.5940723277 2.0814800155 0 1.9130872094 -2.1535078705 -0.1758867796 0 2.7530559814 -2.3362007002 0.9196514762 0 2.5735159623 1.3040322373 -2.0148929766 0 0.7834662182 3.5638144553 0.5696713952 0 1.5405315923 2.540074453 1.8024969478 0 -3.9179703909 2.0670730362 1.5059358844 0 -2.7783190881 0.8035003198 2.005026138 0 -4.0826758488 2.4691174659 -1.1251534284 0 -2.5545325775 -1.1312913641 0.6296747127 0 -4.5082869896 1.2601797401 -3.2418560358 0 -2.9940529093 -2.348703911 -1.4845745268 0 3.6528815191 1.3901462039 0.9480415197 0 0.2294834841 -1.0568882746 -0.9415463982 0 3.2334596999 -1.7410357584 2.9330968458 0 2.0617138534 -2.7339250043 -1.0766932137 0 2.5991850143 1.0845661065 -3.071114718