Gaussian 16 GINC-CIBELES2-325 PAULAPLA Optimization imibenconazole_trans CONF8 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-2568274/Gau-2292.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568274/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF8/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 CONF8 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 1.7311 1.7276 1.7251 1.8163 1.749 1.3352 1.4326 1.3428 1.2576 1.3877 1.3099 1.3053 1.3507 1.5183 1.0913 1.0915 1.5001 1.0917 1.0895 1.3909 1.3893 1.384 1.0834 1.3863 1.0817 1.3944 1.3944 1.3865 1.081 1.3846 1.0812 1.0795 1.3851 1.3812 1.0817 1.3831 1.0808 1.3864 1.0807 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.0606 120.3781 109.8242 129.7595 125.5812 102.5148 102.7042 112.574 109.1454 108.6951 110.0876 108.5947 107.6098 113.3762 104.1478 108.3813 111.1228 111.6578 107.7451 120.476 111.807 127.7025 120.6314 120.7899 118.5722 121.1315 119.8884 118.9774 121.0245 119.706 119.2674 122.6773 119.3411 117.7617 119.2613 120.4812 120.2574 119.3409 120.3413 120.3176 110.0372 123.1706 126.7918 119.5812 118.7443 121.6686 121.2931 118.3409 120.3604 119.6345 119.6967 120.6687 119.1007 120.15 120.7471 119.5769 120.157 120.2661 119.4354 119.9859 120.5782 114.9177 121.8025 123.2779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -73.2877 165.7931 51.2753 -1.269 -179.9866 -178.1131 -0.1479 63.8136 -58.738 -175.839 -113.6961 123.7524 6.6513 0.3889 -179.4071 178.1052 -1.6908 -178.756 -0.2609 77.2777 -108.2346 -0.1357 -179.6502 -0.4339 179.3528 0.3622 179.8687 -142.4908 38.9061 -20.4708 160.9262 97.104 -81.499 -64.5421 116.3956 52.3587 -126.7036 172.6875 -6.3747 -178.9009 1.7051 0.1819 -179.2121 178.7461 -1.7895 -0.3352 179.1293 0.0043 -179.9925 179.4038 -0.5931 0.2996 -179.8838 -179.1671 0.6495 -5.7141 175.1778 179.7159 0.6078 -176.3632 4.4956 -1.6058 179.2529 -179.9769 -0.0434 0.02 179.9535 179.8271 -0.1064 0.0104 -179.9231 -178.5942 0.8663 0.5211 179.9816 1.4599 -178.5923 -179.4161 0.5318 179.5663 -0.694 0.109 179.8488 179.46 -0.2783 -0.4878 179.7739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2767.9905097422 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= 1.23D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.12D-07 NBFU= 657 Berny optimization. local minimum Step number 17 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00348 0.00801 0.01031 0.01338 0.01474 0.01663 0.02106 0.02151 0.02192 0.02224 0.02250 0.02257 0.02267 0.02270 0.02275 0.02279 0.02285 0.02289 0.02293 0.02297 0.02303 0.02318 0.02345 0.02383 0.02537 0.02603 0.03468 0.04822 0.05512 0.06354 0.06680 0.07147 0.07245 0.07688 0.10053 0.11760 0.13508 0.14036 0.15889 0.15925 0.15992 0.15999 0.16000 0.16000 0.16002 0.16003 0.16025 0.18493 0.21416 0.22002 0.22388 0.23029 0.23397 0.23613 0.23827 0.23861 0.24494 0.24654 0.24869 0.24985 0.24999 0.25031 0.25102 0.25119 0.28411 0.29865 0.30582 0.30957 0.32394 0.32655 0.32920 0.34275 0.34626 0.34779 0.34913 0.35175 0.35582 0.35778 0.35798 0.35836 0.35862 0.35893 0.35906 0.36063 0.36510 0.40645 0.43013 0.43322 0.43380 0.43726 0.44114 0.45912 0.46699 0.47390 0.47802 0.48075 0.48149 0.48262 0.48323 0.48674 0.51532 0.53927 0.54888 0.60590 0.63995 0.68522 0.84223 -6.17583280e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.32894 3.32486 3.31724 3.49157 3.34285 2.56545 2.73877 2.55840 2.39324 2.64646 2.49846 2.49010 2.57660 2.89365 2.06260 2.06368 2.84677 2.06362 2.05844 2.64249 2.63986 2.62826 2.05015 2.63208 2.04571 2.64989 2.65021 2.63115 2.04529 2.62783 2.04567 2.03897 2.62994 2.62105 2.04610 2.62477 2.04329 2.63149 2.04442 2.03918 1.76425 2.10518 1.91338 2.26415 2.17385 1.78707 1.79486 1.96423 1.90123 1.88602 1.92394 1.89277 1.89410 1.98398 1.80402 1.87360 1.94612 1.95005 1.89838 2.10718 1.95971 2.21617 2.10612 2.10592 2.07114 2.11397 2.08982 2.07931 2.11160 2.08608 2.08537 2.14831 2.07741 2.05418 2.07712 2.10966 2.09640 2.07910 2.10725 2.09682 1.92290 2.14550 2.21465 2.09374 2.06507 2.12429 2.11877 2.05982 2.10421 2.08444 2.08533 2.11342 2.07489 2.09893 2.10934 2.08257 2.10412 2.09648 2.08077 2.09128 2.11113 2.00656 2.12429 2.15234 -1.27459 2.89616 0.89117 -0.04984 3.10694 -3.11437 -0.00277 1.08549 -1.05366 -3.10823 -2.01937 2.12466 0.07009 0.00482 -3.12049 3.11286 -0.01246 -3.13692 -0.01292 1.35356 -1.87732 -0.00008 -3.13800 -0.00449 3.12002 0.00287 3.14072 -2.36383 0.79411 -0.23751 2.92043 1.83382 -1.29143 -1.18319 1.95919 0.84763 -2.29317 2.97620 -0.16459 3.14036 0.01284 -0.00201 -3.12953 3.13881 -0.02075 -0.00201 3.12163 0.00114 -3.13845 3.12875 -0.01085 0.00679 -3.14112 -3.11685 0.01843 -0.08229 3.07363 -3.13571 0.02022 -3.09355 0.07759 -0.03644 3.13470 -3.13714 0.00379 0.00247 -3.13978 3.13323 -0.00771 -0.00208 3.14017 -3.12293 0.01018 0.00456 3.13767 0.02755 -3.10778 3.13885 0.00353 3.12737 -0.01430 -0.00569 3.13583 3.14007 -0.00145 -0.00776 3.13391 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 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3.32896 3.32488 3.31726 3.49156 3.34284 2.56545 2.73877 2.55839 2.39322 2.64643 2.49846 2.49010 2.57660 2.89366 2.06260 2.06367 2.84676 2.06362 2.05844 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 2.62993 2.62106 2.04610 2.62477 2.04329 2.63147 2.04442 2.03918 1.76424 2.10520 1.91337 2.26414 2.17383 1.78709 1.79488 1.96422 1.90123 1.88603 1.92392 1.89276 1.89412 1.98400 1.80402 1.87357 1.94612 1.95005 1.89837 2.10719 1.95970 2.21618 2.10611 2.10593 2.07114 2.11397 2.08982 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 2.09372 2.06507 2.12431 2.11877 2.05983 2.10420 2.08443 2.08533 2.11343 2.07487 2.09894 2.10935 2.08257 2.10412 2.09648 2.08077 2.09128 2.11114 2.00654 2.12429 2.15235 -1.27452 2.89622 0.89124 -0.05006 3.10674 -3.11457 -0.00286 1.08558 -1.05355 -3.10815 -2.01942 2.12464 0.07004 0.00494 -3.12041 3.11310 -0.01226 -3.13683 -0.01284 1.35357 -1.87731 -0.00004 -3.13796 -0.00458 3.11997 0.00290 3.14076 -2.36391 0.79404 -0.23760 2.92035 1.83373 -1.29151 -1.18334 1.95904 0.84749 -2.29330 2.97608 -0.16472 3.14039 0.01286 -0.00198 -3.12951 3.13878 -0.02079 -0.00204 3.12158 0.00114 -3.13845 3.12875 -0.01084 0.00680 -3.14112 -3.11683 0.01844 -0.08228 3.07368 -3.13570 0.02025 -3.09359 0.07754 -0.03647 3.13466 -3.13716 0.00377 0.00245 -3.13981 3.13324 -0.00768 -0.00207 3.14019 -3.12290 0.01019 0.00455 3.13765 0.02756 -3.10778 3.13886 0.00352 3.12734 -0.01432 -0.00571 3.13582 3.14010 -0.00143 -0.00771 3.13394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.000684 0.000205 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.360718e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7616 1.7594 1.7554 1.8477 1.769 1.3576 1.4493 1.3538 1.2664 1.4004 1.3221 1.3177 1.3635 1.5313 1.0915 1.0921 1.5064 1.092 1.0893 1.3983 1.397 1.3908 1.0849 1.3928 1.0825 1.4023 1.4024 1.3923 1.0823 1.3906 1.0825 1.079 1.3917 1.387 1.0827 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 38 101.084 120.6179 109.6284 129.7265 124.5522 102.3918 102.838 112.542 108.9325 108.0607 110.2334 108.4477 108.5237 113.6737 103.3626 107.3494 111.5045 111.7294 108.7689 120.7328 112.2832 126.9774 120.6718 120.6605 118.6676 121.1217 119.7378 119.1357 120.9856 119.5235 119.4829 123.0888 119.0266 117.6956 119.0103 120.8746 120.1149 119.1236 120.7366 120.1389 110.174 122.9282 126.8903 119.9622 118.3199 121.7129 121.3967 118.019 120.5624 119.4295 119.4807 121.0898 118.8824 120.2596 120.8562 119.3227 120.5571 120.1192 119.2196 119.8215 120.9589 114.9672 121.7126 123.3199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -73.0287 165.9377 51.0602 -2.8555 178.0148 -178.4404 -0.1588 62.1939 -60.3703 -178.0887 -115.7016 121.7342 4.0158 0.2763 -178.7912 178.3535 -0.714 -179.732 -0.7401 77.5535 -107.5625 -0.0044 -179.7939 -0.2573 178.7641 0.1645 179.9503 -135.4373 45.4991 -13.6081 167.3283 105.07 -73.9936 -67.792 112.2535 48.5654 -131.3891 170.5239 -9.4305 179.9292 0.7357 -0.1154 -179.309 179.8404 -1.1887 -0.115 178.856 0.0656 -179.82 179.2639 -0.6217 0.3892 -179.9729 -178.5821 1.0558 -4.7148 176.1063 -179.6627 1.1583 -177.2474 4.4453 -2.0877 179.6051 -179.7452 0.2172 0.1413 -179.8964 179.5207 -0.4416 -0.1194 179.9183 -178.9304 0.5834 0.2615 179.7754 1.5785 -178.0625 179.8431 0.202 179.1848 -0.8195 -0.326 179.6697 179.9127 -0.0829 -0.4446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0524200978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 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5.195226 8.021556 7.398932 7.089014 6.720974 7.103780 6.751191 4.166195 3.837639 6.667992 4.341501 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2175638 0.1098914 0.0948865 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 672 672 672 672 672 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2721.9492996928 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 -0.0496542480 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2763.5215078761 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 -0.0542717583 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2788.6270574687 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 -0.0536623501 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.3865484870 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 -0.0512916787 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2757.1699956502 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 -0.0520497798 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2733.5901194201 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 -0.0504335633 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.3773543410 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 -0.0516105015 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2734.8941988063 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 -0.0513279102 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2737.8445677194 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 -0.0513830898 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.7776718893 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 -0.0516840030 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2744.7646028356 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 -0.0518501189 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2744.1670581988 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 -0.0518139467 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2743.1345426430 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 -0.0517523413 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.4103539066 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 -0.0517225852 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.2852149665 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 -0.0517184572 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.1654776692 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 -0.0517144165 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 -2653.13451907953 -2653.27439636010 -0.139877280573 -2653.67068454261 -0.396288182504 -2653.72152102148 -0.050836478874 -2653.77007230161 -0.048551280130 -2653.77168563275 -0.001613331138 -2653.77213152040 -0.000445887654 -2653.77216435047 -0.000032830065 -2653.77216766582 -0.000003315356 -2653.77216818333 -0.000000517506 -2653.77216824414 -0.000000060816 -2653.77216824747 -0.000000003325 -2653.77216824830 -0.000000000830 -2653.77216824837 -0.000000000070 -2653.77216824819 0.000000000175 -2653.77216824824 -0.000000000042 -2653.77216825 16 2.647035724125e+03 -1.179760381444e+04 3.728857832427e+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. -3.97978239e-01 -1.34494772e+00 -4.68183553e-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 -0.000260047 0.006609930 0.012914774 -0.003315148 -0.006675887 -0.012654189 0.010847013 -0.009234103 -0.001807549 -0.002440097 0.012352620 0.002309013 -0.000949262 0.004332070 0.010705561 -0.005485215 -0.006809173 -0.000098960 -0.014607228 0.003623005 -0.011309853 0.012931443 -0.006336006 -0.005121470 -0.001249632 0.006302285 0.005952008 -0.005330121 -0.003985714 0.004205736 0.000863035 0.004882424 0.000619147 -0.000994081 -0.000056930 0.002307003 -0.001606571 0.004849042 -0.000100934 0.002117318 -0.003362428 0.003608519 0.000095150 -0.001287971 -0.001475316 -0.002354485 0.003846318 -0.003275160 0.001662791 -0.005224606 0.000873908 0.008266269 0.001172583 0.015033654 0.001441240 -0.003750385 -0.003580545 -0.003114763 -0.001207180 -0.004456425 0.001682188 0.002959567 0.005292952 0.003390349 -0.000844127 0.004182778 -0.000876685 -0.001988714 -0.005144881 -0.004825141 0.003871188 0.000756659 0.003356838 -0.004045183 -0.017509880 -0.000368943 0.000476324 -0.000773420 0.000704899 -0.000949711 0.000655954 -0.000493438 0.001071783 -0.000116704 0.001076914 -0.000191429 -0.000184329 -0.000139122 0.001017129 0.000395844 0.000743871 -0.000081094 0.000719676 -0.000503302 0.000118171 -0.001121747 0.000042401 -0.001028727 -0.000667765 -0.000699197 -0.000068827 0.000086215 -0.000510719 0.000581761 -0.000315181 0.000400090 -0.000036338 0.000371168 0.000599113 -0.000675035 -0.000734230 -0.000097729 -0.000226633 -0.000542028 0.017509880 0.004892609 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77637804473 -2653.77638413401 -0.000006089280 -2653.77638409708 0.000000036929 -2653.77638419040 -0.000000093320 -2653.77638419369 -0.000000003295 -2653.77638419452 -0.000000000830 -2653.77638419463 -0.000000000109 -2653.77638419453 0.000000000104 -2653.77638419472 -0.000000000190 -2653.77638419472 -0.000000000001 -2653.77638419 10 2.646275801410e+03 -1.174527273286e+04 3.703106783999e+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) PT179981.700S Fri Jul 23 15:37:26 2021 -3.50541000e-01 -1.34738246e+00 -4.48561591e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7763842 3.511E-9 4.412E-6 -4.4479568,4.1219147,0.3260421,-1.1644076,-0.063935,3.1194561 C01 [X(C17H13Cl3N4S1)] -0.6570287 0.8381835 1.0026403 -0.000001489 0.000005808 0.000002850 -0.000001671 -0.000004278 -0.000006084 0.000005282 -0.000001883 -0.000000315 0.000005140 -0.000001398 0.000004422 -0.000001292 0.000001237 0.000003231 -0.000000857 0.000002241 -0.000004155 0.000007539 -0.000007714 0.000001237 -0.000004742 0.000012914 -0.000001358 0.000007212 0.000007496 -0.000000275 -0.000001737 -0.000000264 -0.000003567 0.000000099 -0.000009719 0.000002928 0.000001107 -0.000002079 0.000001213 0.000000702 -0.000001422 0.000000622 0.000000842 -0.000000171 -0.000000405 -0.000007009 0.000010386 0.000001951 -0.000001953 -0.000001970 -0.000004313 -0.000000255 -0.000002772 -0.000002656 -0.000003589 -0.000004513 0.000004385 0.000003684 -0.000012658 -0.000010480 -0.000001181 0.000006546 0.000005993 0.000002111 0.000005653 0.000013970 0.000001470 0.000002392 0.000007958 0.000009679 -0.000004474 0.000001324 -0.000011733 0.000006614 -0.000004644 -0.000000305 -0.000002954 -0.000011920 -0.000002998 -0.000001057 -0.000003253 -0.000002933 -0.000000199 0.000000732 -0.000000913 0.000000644 0.000000987 0.000001185 0.000001705 0.000000411 0.000000383 -0.000000517 0.000000207 0.000001851 0.000001513 -0.000000088 0.000000553 -0.000001658 0.000000043 0.000000228 0.000000262 0.000000084 -0.000001673 -0.000002127 0.000000565 -0.000001067 -0.000001792 -0.000000316 -0.000000194 0.000000304 -0.000000830 -0.000000860 -0.000000061 0.000001142 -0.000000618 -0.000000034 -0.000001595 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-CIBELES2-325 PAULAPLA Optimization imibenconazole_trans CONF8 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 CONF8 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/CONF8/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7616 1.7594 1.7554 1.8477 1.769 1.3576 1.4493 1.3538 1.2664 1.4004 1.3221 1.3177 1.3635 1.5313 1.0915 1.0921 1.5064 1.092 1.0893 1.3983 1.397 1.3908 1.0849 1.3928 1.0825 1.4023 1.4024 1.3923 1.0823 1.3906 1.0825 1.079 1.3917 1.387 1.0827 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 38 101.084 120.6179 109.6284 129.7265 124.5522 102.3918 102.838 112.542 108.9325 108.0607 110.2334 108.4477 108.5237 113.6737 103.3626 107.3494 111.5045 111.7294 108.7689 120.7328 112.2832 126.9774 120.6718 120.6605 118.6676 121.1217 119.7378 119.1357 120.9856 119.5235 119.4829 123.0888 119.0266 117.6956 119.0103 120.8746 120.1149 119.1236 120.7366 120.1389 110.174 122.9282 126.8903 119.9622 118.3199 121.7129 121.3967 118.019 120.5624 119.4295 119.4807 121.0898 118.8824 120.2596 120.8562 119.3227 120.5571 120.1192 119.2196 119.8215 120.9589 114.9672 121.7126 123.3199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -73.0287 165.9377 51.0602 -2.8555 178.0148 -178.4404 -0.1588 62.1939 -60.3703 -178.0887 -115.7016 121.7342 4.0158 0.2763 -178.7912 178.3535 -0.714 -179.732 -0.7401 77.5535 -107.5625 -0.0044 -179.7939 -0.2573 178.7641 0.1645 179.9503 -135.4373 45.4991 -13.6081 167.3283 105.07 -73.9936 -67.792 112.2535 48.5654 -131.3891 170.5239 -9.4305 179.9292 0.7357 -0.1154 -179.309 179.8404 -1.1887 -0.115 178.856 0.0656 -179.82 179.2639 -0.6217 0.3892 -179.9729 -178.5821 1.0558 -4.7148 176.1063 -179.6627 1.1583 -177.2474 4.4453 -2.0877 179.6051 -179.7452 0.2172 0.1413 -179.8964 179.5207 -0.4416 -0.1194 179.9183 -178.9304 0.5834 0.2615 179.7754 1.5785 -178.0625 179.8431 0.202 179.1848 -0.8195 -0.326 179.6697 179.9127 -0.0829 -0.4446 179.5597 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.01253 0.01501 0.01711 0.01719 0.01740 0.01748 0.01873 0.02027 0.02193 0.02242 0.02307 0.02411 0.02466 0.02550 0.02595 0.02622 0.02687 0.02843 0.02900 0.02946 0.03073 0.03698 0.03908 0.04843 0.05078 0.05462 0.05820 0.06988 0.07205 0.07296 0.09017 0.09053 0.10852 0.11224 0.11298 0.11538 0.11574 0.11611 0.11876 0.12153 0.12491 0.12732 0.12933 0.14157 0.15522 0.15937 0.16151 0.16445 0.16860 0.17785 0.18156 0.18443 0.19122 0.19267 0.19367 0.19520 0.20149 0.20657 0.21289 0.23165 0.23456 0.24663 0.25219 0.25445 0.25650 0.25763 0.27206 0.29266 0.31481 0.32652 0.33078 0.33598 0.33665 0.34443 0.34564 0.35408 0.35817 0.35933 0.36060 0.36164 0.36219 0.36419 0.36665 0.37045 0.37334 0.37499 0.41201 0.41277 0.41987 0.42053 0.44448 0.45757 0.46295 0.46301 0.46424 0.47342 0.50381 0.50746 0.50950 0.51786 0.58513 0.60392 0.82526 Angle between quadratic step and forces= 68.75 degrees. 1 2 0.00018728 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.32894 3.32486 3.31724 3.49157 3.34285 2.56545 2.73877 2.55840 2.39324 2.64646 2.49846 2.49010 2.57660 2.89365 2.06260 2.06368 2.84677 2.06362 2.05844 2.64249 2.63986 2.62826 2.05015 2.63208 2.04571 2.64989 2.65021 2.63115 2.04529 2.62783 2.04567 2.03897 2.62994 2.62105 2.04610 2.62477 2.04329 2.63149 2.04442 2.03918 1.76425 2.10518 1.91338 2.26415 2.17385 1.78707 1.79486 1.96423 1.90123 1.88602 1.92394 1.89277 1.89410 1.98398 1.80402 1.87360 1.94612 1.95005 1.89838 2.10718 1.95971 2.21617 2.10612 2.10592 2.07114 2.11397 2.08982 2.07931 2.11160 2.08608 2.08537 2.14831 2.07741 2.05418 2.07712 2.10966 2.09640 2.07910 2.10725 2.09682 1.92290 2.14550 2.21465 2.09374 2.06507 2.12429 2.11877 2.05982 2.10421 2.08444 2.08533 2.11342 2.07489 2.09893 2.10934 2.08257 2.10412 2.09648 2.08077 2.09128 2.11113 2.00656 2.12429 2.15234 -1.27459 2.89616 0.89117 -0.04984 3.10694 -3.11437 -0.00277 1.08549 -1.05366 -3.10823 -2.01937 2.12466 0.07009 0.00482 -3.12049 3.11286 -0.01246 -3.13692 -0.01292 1.35356 -1.87732 -0.00008 -3.13800 -0.00449 3.12002 0.00287 3.14072 -2.36383 0.79411 -0.23751 2.92043 1.83382 -1.29143 -1.18319 1.95919 0.84763 -2.29317 2.97620 -0.16459 3.14036 0.01284 -0.00201 -3.12953 3.13881 -0.02075 -0.00201 3.12163 0.00114 -3.13845 3.12875 -0.01085 0.00679 -3.14112 -3.11685 0.01843 -0.08229 3.07363 -3.13571 0.02022 -3.09355 0.07759 -0.03644 3.13470 -3.13714 0.00379 0.00247 -3.13978 3.13323 -0.00771 -0.00208 3.14017 -3.12293 0.01018 0.00456 3.13767 0.02755 -3.10778 3.13885 0.00353 3.12737 -0.01430 -0.00569 3.13583 3.14007 -0.00145 -0.00776 3.13391 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 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0.00002 -0.00001 -0.00003 -0.00003 -0.00004 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00006 0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00006 0.00004 0.00004 0.00004 0.00003 0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00003 0.00003 -0.00004 -0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00003 0.00001 0.00002 0.00011 0.00010 0.00011 -0.00016 -0.00019 -0.00025 -0.00003 0.00020 0.00025 0.00021 -0.00008 -0.00002 -0.00006 0.00005 0.00008 0.00030 0.00033 0.00011 0.00014 -0.00001 -0.00002 -0.00000 0.00001 -0.00005 -0.00008 0.00003 0.00002 -0.00012 -0.00014 -0.00017 -0.00020 -0.00016 -0.00018 -0.00015 -0.00016 -0.00015 -0.00016 -0.00013 -0.00014 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00003 -0.00003 -0.00004 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00005 0.00001 -0.00004 0.00002 -0.00001 -0.00003 -0.00003 -0.00004 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00006 0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00006 0.00004 3.32897 3.32490 3.31727 3.49158 3.34284 2.56545 2.73876 2.55839 2.39323 2.64643 2.49846 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 1.96423 1.90121 1.88605 1.92390 1.89276 1.89413 1.98397 1.80402 1.87358 1.94613 1.95006 1.89837 2.10718 1.95970 2.21619 2.10611 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 -1.27448 2.89626 0.89128 -0.05000 3.10676 -3.11463 -0.00280 1.08568 -1.05341 -3.10802 -2.01945 2.12464 0.07003 0.00487 -3.12042 3.11316 -0.01213 -3.13681 -0.01278 1.35356 -1.87734 -0.00008 -3.13799 -0.00454 3.11995 0.00291 3.14075 -2.36395 0.79397 -0.23768 2.92023 1.83366 -1.29162 -1.18334 1.95903 0.84748 -2.29333 2.97607 -0.16474 3.14037 0.01285 -0.00199 -3.12951 3.13879 -0.02078 -0.00203 3.12158 0.00114 -3.13845 3.12874 -0.01085 0.00680 -3.14112 -3.11683 0.01844 -0.08234 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| 0.000019 0.000003 0.000721 0.000187 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.420883e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7616 1.7594 1.7554 1.8477 1.769 1.3576 1.4493 1.3538 1.2664 1.4004 1.3221 1.3177 1.3635 1.5313 1.0915 1.0921 1.5064 1.092 1.0893 1.3983 1.397 1.3908 1.0849 1.3928 1.0825 1.4023 1.4024 1.3923 1.0823 1.3906 1.0825 1.079 1.3917 1.387 1.0827 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 38 101.084 120.6179 109.6284 129.7265 124.5522 102.3918 102.838 112.542 108.9325 108.0607 110.2334 108.4477 108.5237 113.6737 103.3626 107.3494 111.5045 111.7294 108.7689 120.7328 112.2832 126.9774 120.6718 120.6605 118.6676 121.1217 119.7378 119.1357 120.9856 119.5235 119.4829 123.0888 119.0266 117.6956 119.0103 120.8746 120.1149 119.1236 120.7366 120.1389 110.174 122.9282 126.8903 119.9622 118.3199 121.7129 121.3967 118.019 120.5624 119.4295 119.4807 121.0898 118.8824 120.2596 120.8562 119.3227 120.5571 120.1192 119.2196 119.8215 120.9589 114.9672 121.7126 123.3199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -73.0287 165.9377 51.0602 -2.8555 178.0148 -178.4404 -0.1588 62.1939 -60.3703 -178.0887 -115.7016 121.7342 4.0158 0.2763 -178.7912 178.3535 -0.714 -179.732 -0.7401 77.5535 -107.5625 -0.0044 -179.7939 -0.2573 178.7641 0.1645 179.9503 -135.4373 45.4991 -13.6081 167.3283 105.07 -73.9936 -67.792 112.2535 48.5654 -131.3891 170.5239 -9.4305 179.9292 0.7357 -0.1154 -179.309 179.8404 -1.1887 -0.115 178.856 0.0656 -179.82 179.2639 -0.6217 0.3892 -179.9729 -178.5821 1.0558 -4.7148 176.1063 -179.6627 1.1583 -177.2474 4.4453 -2.0877 179.6051 -179.7452 0.2172 0.1413 -179.8964 179.5207 -0.4416 -0.1194 179.9183 -178.9304 0.5834 0.2615 179.7754 1.5785 -178.0625 179.8431 0.202 179.1848 -0.8195 -0.326 179.6697 179.9127 -0.0829 -0.4446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.1654776692 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 -0.0517144165 0.000000 9.507150 0.000000 5.419190 9.654593 0.000000 4.679449 7.001620 8.514200 0.000000 4.140891 7.886820 5.976999 3.898420 0.000000 3.068953 6.565793 5.953655 2.650066 3.005252 0.000000 5.295150 6.991043 6.387189 4.195045 1.357578 3.474953 0.000000 5.306795 8.531293 4.980848 6.016794 2.190826 4.601097 2.264715 0.000000 3.563017 8.072032 6.768238 2.743754 1.449293 2.506302 2.438777 3.606429 0.000000 5.175749 6.054747 8.688645 1.847658 5.160143 2.865386 5.299455 7.069542 4.212643 0.000000 3.391861 7.030359 6.792555 1.768961 2.479258 1.266447 3.043705 4.491323 1.531254 2.792806 0.000000 5.980923 4.548307 8.548081 2.813971 5.352714 3.170367 5.141121 6.988054 4.765618 1.506444 3.364160 0.000000 7.182056 4.018482 9.526700 3.397482 5.877248 4.265081 5.399376 7.456061 5.393139 2.524661 4.207641 1.398346 0.000000 5.876260 4.020426 7.692029 3.822743 5.544641 3.117098 5.311244 6.860032 5.205597 2.523324 3.784354 1.396953 2.404387 0.000000 2.745355 7.010215 4.555161 3.992433 2.938073 1.400445 3.496821 3.914716 2.982626 4.216975 2.361555 4.329664 5.398442 3.914947 0.000000 8.123029 2.727933 9.730802 4.660785 6.515615 5.095302 5.801398 7.784222 6.301299 3.809060 5.196088 2.429023 1.390816 2.787578 6.010490 0.000000 6.988687 2.727180 7.931041 4.984007 6.219156 4.176964 5.723077 7.215222 6.144174 3.808800 4.860256 2.427939 2.785038 1.392837 4.715277 2.423215 0.000000 4.175609 8.735659 5.117485 5.143132 1.353846 3.816344 2.216014 1.317702 2.537996 6.311185 3.575032 6.487280 7.095579 6.482680 3.250198 7.647732 7.082623 0.000000 1.761598 8.353134 4.010101 4.833981 3.491868 2.464104 4.385626 4.216629 3.473290 5.166277 3.202971 5.529152 6.678108 5.127206 1.402263 7.368387 5.990077 3.384235 0.000000 4.033474 6.300534 4.017044 4.888076 3.348900 2.415369 3.440492 3.667739 3.869093 4.950014 3.346514 4.630876 5.528379 3.937132 1.402430 5.817082 4.323051 3.491859 2.400245 0.000000 8.023764 1.759438 8.975730 5.313219 6.660684 5.043395 5.944267 7.659952 6.623425 4.295323 5.459186 2.788879 2.398179 2.399804 5.701421 1.392344 1.390590 7.630324 7.052308 5.268893 0.000000 2.714063 8.999083 2.718668 6.188961 4.262842 3.735080 5.068878 4.290248 4.584459 6.477785 4.506833 6.695852 7.817748 6.110932 2.440263 8.360916 6.781656 3.731898 1.391704 2.786352 7.882380 0.000000 4.539043 7.117823 2.729802 6.223505 4.126878 3.696303 4.251149 3.725155 4.878885 6.302434 4.600704 5.967229 6.849397 5.145919 2.432549 7.016960 5.355362 3.810117 2.777688 1.387000 6.322274 2.420397 0.000000 4.006927 8.440290 1.755407 6.767609 4.520261 4.198333 4.993205 4.039277 5.169658 6.950739 5.061103 6.868936 7.878265 6.107516 2.799816 8.195270 6.499763 3.914816 2.394461 2.398882 7.554340 1.388970 1.392522 0.000000 5.828470 7.452716 5.796747 5.474493 2.088395 4.360818 1.322129 1.363480 3.479203 6.474976 4.165646 6.204192 6.471093 6.158549 3.978338 6.689184 6.389281 2.096147 4.692199 3.583796 6.640633 5.019399 3.971827 4.680344 0.000000 4.489039 8.342177 7.803182 2.668968 2.078045 3.350498 2.731759 4.175031 1.091480 4.403687 2.166129 5.005266 5.404159 5.684940 4.019088 6.359553 6.605429 3.225364 4.557063 4.828748 6.891709 5.667746 5.875081 6.229427 3.872189 0.000000 2.870901 8.998290 6.625689 3.335325 2.067457 2.912199 3.318791 3.920181 1.092050 4.746273 2.143739 5.498786 6.268385 5.877230 3.171696 7.242865 6.908280 2.654132 3.201068 4.259350 7.515162 4.270839 5.105004 5.099557 4.143234 1.772361 0.000000 5.966464 6.535482 9.751757 2.353501 6.059298 3.914290 6.197148 8.046564 5.001783 1.092019 3.697941 2.160546 2.779619 3.309157 5.276533 4.118535 4.495661 7.252712 6.150737 6.041811 4.804351 7.484056 7.391669 8.014614 7.422197 5.022288 5.487931 0.000000 4.485016 6.537422 8.163374 2.408460 5.291467 2.597336 5.624676 7.126155 4.330255 1.089277 2.852849 2.161232 3.428060 2.635200 3.821277 4.585917 4.023750 6.291844 4.582109 4.689837 4.806652 5.874585 5.959193 6.452632 6.711272 4.729278 4.659509 1.773270 0.000000 7.541712 4.868084 10.283945 3.251407 6.088161 4.762463 5.644864 7.814288 5.465919 2.728016 4.426083 2.153457 1.084891 3.390201 6.001888 2.140244 3.869874 7.385203 7.224385 6.273258 3.379116 8.437867 7.626971 8.599580 6.809885 5.267225 6.339257 2.667486 3.778204 0.000000 5.138175 4.870805 7.024030 3.999822 5.494988 2.741608 5.485225 6.762479 5.123134 2.721821 3.673656 2.147977 3.386760 1.082543 3.364968 3.869989 2.143845 6.292155 4.412818 3.525996 3.380107 5.359628 4.654252 5.450884 6.263380 5.762539 5.623536 3.585023 2.383907 4.286905 0.000000 9.078532 2.862656 10.611727 5.359830 7.155756 6.039556 6.321575 8.367927 6.987779 4.680118 6.012047 3.412240 2.156553 3.869871 6.956319 1.082320 3.400775 8.311046 8.328279 6.717341 2.149938 9.312513 7.887940 9.105384 7.180856 6.916558 7.978179 4.852336 5.543571 2.474523 4.952256 0.000000 7.215313 2.862610 7.505144 5.851479 6.671804 4.625498 6.193437 7.409803 6.734827 4.679261 5.491667 3.410633 3.867540 2.157100 4.877473 3.401406 1.082524 7.370710 6.062617 4.277617 2.148781 6.661637 5.081383 6.228307 6.679476 7.312510 7.433564 5.412192 4.707135 4.952357 2.478984 4.290078 0.000000 3.659071 9.592345 4.927362 5.532273 2.141306 4.134177 3.242454 2.146499 2.874278 6.705834 3.938957 7.060484 7.800011 7.039369 3.461981 8.451059 7.753234 1.078975 3.148507 3.939319 8.417528 3.368611 4.104806 3.834544 3.154563 3.618552 2.551823 7.622415 6.545315 8.078290 6.709432 9.171260 8.005129 0.000000 4.881404 5.276859 4.879789 4.724969 3.553442 2.605833 3.253347 3.962836 4.085866 4.665441 3.425887 4.054633 4.771279 3.337634 2.136776 4.891974 3.498466 3.957508 3.375896 1.082749 4.307594 3.869008 2.150197 3.386591 3.494697 4.893050 4.708575 5.739342 4.603172 5.569737 3.199279 5.749642 3.515198 4.612525 0.000000 2.840082 10.057881 2.864816 6.930934 5.007042 4.610554 5.939451 4.955547 5.248146 7.270482 5.292254 7.618535 8.781206 7.067821 3.416438 9.383172 7.792788 4.337349 2.150015 3.867595 8.922778 1.081264 3.402840 2.153814 5.849053 6.302440 4.738635 8.227459 6.594370 9.364196 6.259362 10.344696 7.657813 3.733496 4.950228 0.000000 5.620705 6.894251 2.869105 6.994917 4.799464 4.563638 4.663158 4.054446 5.702324 7.004465 5.440777 6.468941 7.217708 5.553639 3.412671 7.180351 5.493004 4.450167 3.859470 2.149402 6.361328 3.397887 1.081860 2.149763 4.176914 6.633510 6.029185 8.091107 6.740792 8.047993 5.176990 7.982957 5.085955 4.861692 2.487569 4.293842 0.000000 6.828204 7.186699 6.213660 6.206127 3.128991 5.149424 2.100560 2.154049 4.464060 7.087698 5.021227 6.615697 6.718329 6.507361 4.773609 6.722965 6.514671 3.136675 5.580016 4.126871 6.614658 5.808849 4.398022 5.259790 1.079086 4.764900 5.195226 8.021556 7.398932 7.089014 6.720974 7.103780 6.751191 4.166195 3.837639 6.667992 4.341501 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2175638 0.1098914 0.0948865 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 -2653.77638419443 -2653.77638419 1 2.646275801383e+03 -1.174527273263e+04 3.703106783801e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11703 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.64% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.80D-14 1.00D-09 XBig12= 3.94D+02 5.06D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 1.09D+02 1.81D+00. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 1.19D+00 8.29D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 8.45D-03 6.23D-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= 6.13D-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= 1.33D-16 1.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 756 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.289 17.617 311.322 -24.558 15.380 208.445 466.880 28.842 526.271 -55.746 30.091 337.360 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT113440.200S Fri Jul 23 17:35:40 2021 -3.50541588e-01 -1.34738221e+00 -4.48561442e-01 3.20288653e+02 1.76168410e+01 3.11321540e+02 -2.45582269e+01 1.53800466e+01 2.08444684e+02 -2.0159 -0.4963 0.0024 0.0025 0.0032 3.0151 9.5368 15.5027 24.7166 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 9.5071 15.4971 24.7121 35.8751 49.1512 52.2946 73.7565 81.4223 100.9440 102.1372 127.9343 149.7397 169.2294 177.3206 203.0932 254.8528 266.4145 269.5819 302.7254 330.7596 336.1789 351.7813 378.0752 392.5983 398.3394 417.6987 424.3737 458.0025 474.4096 488.2425 515.3508 564.3963 575.6042 640.5095 648.6660 650.1249 663.4479 681.2742 689.1386 706.6228 729.0716 735.5900 751.7492 813.6189 822.3301 833.7010 839.5094 848.2690 856.4065 865.0237 880.8397 888.8396 903.8706 952.1765 963.6831 968.9246 972.9341 978.8774 1023.5189 1033.2667 1060.9204 1076.4309 1101.7455 1115.5161 1137.7376 1160.0904 1168.7289 1185.8301 1190.3718 1213.8916 1220.8698 1233.8024 1247.6955 1276.1513 1281.8166 1294.2698 1305.4611 1320.1157 1340.3465 1343.8066 1377.2600 1394.6269 1411.6006 1436.7648 1462.0507 1463.9338 1472.2339 1495.6233 1522.5677 1540.1601 1582.8865 1612.6205 1620.8019 1634.8256 1705.0064 3061.8577 3064.3365 3110.9316 3125.7729 3164.9199 3187.4230 3191.7994 3199.8625 3202.5398 3208.4275 3211.2156 3246.9298 3250.9167 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0.000007553 -0.000007721 0.000001234 -0.000004727 0.000012909 -0.000001366 0.000007212 0.000007500 -0.000000275 -0.000001732 -0.000000260 -0.000003567 0.000000107 -0.000009708 0.000002928 0.000001102 -0.000002070 0.000001232 0.000000695 -0.000001407 0.000000611 0.000000845 -0.000000201 -0.000000420 -0.000007006 0.000010387 0.000001944 -0.000001955 -0.000001984 -0.000004333 -0.000000258 -0.000002778 -0.000002674 -0.000003595 -0.000004513 0.000004411 0.000003689 -0.000012658 -0.000010476 -0.000001178 0.000006543 0.000005988 0.000002115 0.000005670 0.000013998 0.000001474 0.000002388 0.000007954 0.000009670 -0.000004472 0.000001327 -0.000011732 0.000006616 -0.000004644 -0.000000334 -0.000002942 -0.000011925 -0.000002997 -0.000001061 -0.000003252 -0.000002934 -0.000000199 0.000000730 -0.000000915 0.000000643 0.000000987 0.000001186 0.000001702 0.000000412 0.000000382 -0.000000513 0.000000209 0.000001855 0.000001511 -0.000000082 0.000000554 -0.000001658 0.000000046 0.000000227 0.000000268 0.000000087 -0.000001670 -0.000002129 0.000000566 -0.000001067 -0.000001791 -0.000000314 -0.000000194 0.000000304 -0.000000829 -0.000000860 -0.000000061 0.000001142 -0.000000614 -0.000000035 -0.000001594 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 CONF8 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 2742.1654776692 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 -0.0517144165 0.000000 9.507150 0.000000 5.419190 9.654593 0.000000 4.679449 7.001620 8.514200 0.000000 4.140891 7.886820 5.976999 3.898420 0.000000 3.068953 6.565793 5.953655 2.650066 3.005252 0.000000 5.295150 6.991043 6.387189 4.195045 1.357578 3.474953 0.000000 5.306795 8.531293 4.980848 6.016794 2.190826 4.601097 2.264715 0.000000 3.563017 8.072032 6.768238 2.743754 1.449293 2.506302 2.438777 3.606429 0.000000 5.175749 6.054747 8.688645 1.847658 5.160143 2.865386 5.299455 7.069542 4.212643 0.000000 3.391861 7.030359 6.792555 1.768961 2.479258 1.266447 3.043705 4.491323 1.531254 2.792806 0.000000 5.980923 4.548307 8.548081 2.813971 5.352714 3.170367 5.141121 6.988054 4.765618 1.506444 3.364160 0.000000 7.182056 4.018482 9.526700 3.397482 5.877248 4.265081 5.399376 7.456061 5.393139 2.524661 4.207641 1.398346 0.000000 5.876260 4.020426 7.692029 3.822743 5.544641 3.117098 5.311244 6.860032 5.205597 2.523324 3.784354 1.396953 2.404387 0.000000 2.745355 7.010215 4.555161 3.992433 2.938073 1.400445 3.496821 3.914716 2.982626 4.216975 2.361555 4.329664 5.398442 3.914947 0.000000 8.123029 2.727933 9.730802 4.660785 6.515615 5.095302 5.801398 7.784222 6.301299 3.809060 5.196088 2.429023 1.390816 2.787578 6.010490 0.000000 6.988687 2.727180 7.931041 4.984007 6.219156 4.176964 5.723077 7.215222 6.144174 3.808800 4.860256 2.427939 2.785038 1.392837 4.715277 2.423215 0.000000 4.175609 8.735659 5.117485 5.143132 1.353846 3.816344 2.216014 1.317702 2.537996 6.311185 3.575032 6.487280 7.095579 6.482680 3.250198 7.647732 7.082623 0.000000 1.761598 8.353134 4.010101 4.833981 3.491868 2.464104 4.385626 4.216629 3.473290 5.166277 3.202971 5.529152 6.678108 5.127206 1.402263 7.368387 5.990077 3.384235 0.000000 4.033474 6.300534 4.017044 4.888076 3.348900 2.415369 3.440492 3.667739 3.869093 4.950014 3.346514 4.630876 5.528379 3.937132 1.402430 5.817082 4.323051 3.491859 2.400245 0.000000 8.023764 1.759438 8.975730 5.313219 6.660684 5.043395 5.944267 7.659952 6.623425 4.295323 5.459186 2.788879 2.398179 2.399804 5.701421 1.392344 1.390590 7.630324 7.052308 5.268893 0.000000 2.714063 8.999083 2.718668 6.188961 4.262842 3.735080 5.068878 4.290248 4.584459 6.477785 4.506833 6.695852 7.817748 6.110932 2.440263 8.360916 6.781656 3.731898 1.391704 2.786352 7.882380 0.000000 4.539043 7.117823 2.729802 6.223505 4.126878 3.696303 4.251149 3.725155 4.878885 6.302434 4.600704 5.967229 6.849397 5.145919 2.432549 7.016960 5.355362 3.810117 2.777688 1.387000 6.322274 2.420397 0.000000 4.006927 8.440290 1.755407 6.767609 4.520261 4.198333 4.993205 4.039277 5.169658 6.950739 5.061103 6.868936 7.878265 6.107516 2.799816 8.195270 6.499763 3.914816 2.394461 2.398882 7.554340 1.388970 1.392522 0.000000 5.828470 7.452716 5.796747 5.474493 2.088395 4.360818 1.322129 1.363480 3.479203 6.474976 4.165646 6.204192 6.471093 6.158549 3.978338 6.689184 6.389281 2.096147 4.692199 3.583796 6.640633 5.019399 3.971827 4.680344 0.000000 4.489039 8.342177 7.803182 2.668968 2.078045 3.350498 2.731759 4.175031 1.091480 4.403687 2.166129 5.005266 5.404159 5.684940 4.019088 6.359553 6.605429 3.225364 4.557063 4.828748 6.891709 5.667746 5.875081 6.229427 3.872189 0.000000 2.870901 8.998290 6.625689 3.335325 2.067457 2.912199 3.318791 3.920181 1.092050 4.746273 2.143739 5.498786 6.268385 5.877230 3.171696 7.242865 6.908280 2.654132 3.201068 4.259350 7.515162 4.270839 5.105004 5.099557 4.143234 1.772361 0.000000 5.966464 6.535482 9.751757 2.353501 6.059298 3.914290 6.197148 8.046564 5.001783 1.092019 3.697941 2.160546 2.779619 3.309157 5.276533 4.118535 4.495661 7.252712 6.150737 6.041811 4.804351 7.484056 7.391669 8.014614 7.422197 5.022288 5.487931 0.000000 4.485016 6.537422 8.163374 2.408460 5.291467 2.597336 5.624676 7.126155 4.330255 1.089277 2.852849 2.161232 3.428060 2.635200 3.821277 4.585917 4.023750 6.291844 4.582109 4.689837 4.806652 5.874585 5.959193 6.452632 6.711272 4.729278 4.659509 1.773270 0.000000 7.541712 4.868084 10.283945 3.251407 6.088161 4.762463 5.644864 7.814288 5.465919 2.728016 4.426083 2.153457 1.084891 3.390201 6.001888 2.140244 3.869874 7.385203 7.224385 6.273258 3.379116 8.437867 7.626971 8.599580 6.809885 5.267225 6.339257 2.667486 3.778204 0.000000 5.138175 4.870805 7.024030 3.999822 5.494988 2.741608 5.485225 6.762479 5.123134 2.721821 3.673656 2.147977 3.386760 1.082543 3.364968 3.869989 2.143845 6.292155 4.412818 3.525996 3.380107 5.359628 4.654252 5.450884 6.263380 5.762539 5.623536 3.585023 2.383907 4.286905 0.000000 9.078532 2.862656 10.611727 5.359830 7.155756 6.039556 6.321575 8.367927 6.987779 4.680118 6.012047 3.412240 2.156553 3.869871 6.956319 1.082320 3.400775 8.311046 8.328279 6.717341 2.149938 9.312513 7.887940 9.105384 7.180856 6.916558 7.978179 4.852336 5.543571 2.474523 4.952256 0.000000 7.215313 2.862610 7.505144 5.851479 6.671804 4.625498 6.193437 7.409803 6.734827 4.679261 5.491667 3.410633 3.867540 2.157100 4.877473 3.401406 1.082524 7.370710 6.062617 4.277617 2.148781 6.661637 5.081383 6.228307 6.679476 7.312510 7.433564 5.412192 4.707135 4.952357 2.478984 4.290078 0.000000 3.659071 9.592345 4.927362 5.532273 2.141306 4.134177 3.242454 2.146499 2.874278 6.705834 3.938957 7.060484 7.800011 7.039369 3.461981 8.451059 7.753234 1.078975 3.148507 3.939319 8.417528 3.368611 4.104806 3.834544 3.154563 3.618552 2.551823 7.622415 6.545315 8.078290 6.709432 9.171260 8.005129 0.000000 4.881404 5.276859 4.879789 4.724969 3.553442 2.605833 3.253347 3.962836 4.085866 4.665441 3.425887 4.054633 4.771279 3.337634 2.136776 4.891974 3.498466 3.957508 3.375896 1.082749 4.307594 3.869008 2.150197 3.386591 3.494697 4.893050 4.708575 5.739342 4.603172 5.569737 3.199279 5.749642 3.515198 4.612525 0.000000 2.840082 10.057881 2.864816 6.930934 5.007042 4.610554 5.939451 4.955547 5.248146 7.270482 5.292254 7.618535 8.781206 7.067821 3.416438 9.383172 7.792788 4.337349 2.150015 3.867595 8.922778 1.081264 3.402840 2.153814 5.849053 6.302440 4.738635 8.227459 6.594370 9.364196 6.259362 10.344696 7.657813 3.733496 4.950228 0.000000 5.620705 6.894251 2.869105 6.994917 4.799464 4.563638 4.663158 4.054446 5.702324 7.004465 5.440777 6.468941 7.217708 5.553639 3.412671 7.180351 5.493004 4.450167 3.859470 2.149402 6.361328 3.397887 1.081860 2.149763 4.176914 6.633510 6.029185 8.091107 6.740792 8.047993 5.176990 7.982957 5.085955 4.861692 2.487569 4.293842 0.000000 6.828204 7.186699 6.213660 6.206127 3.128991 5.149424 2.100560 2.154049 4.464060 7.087698 5.021227 6.615697 6.718329 6.507361 4.773609 6.722965 6.514671 3.136675 5.580016 4.126871 6.614658 5.808849 4.398022 5.259790 1.079086 4.764900 5.195226 8.021556 7.398932 7.089014 6.720974 7.103780 6.751191 4.166195 3.837639 6.667992 4.341501 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2175638 0.1098914 0.0948865 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 -2653.77638419470 -2653.77638419 1 2.646275801335e+03 -1.174527273297e+04 3.703106784188e+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. PT836.500S Fri Jul 23 17:36:35 2021 GINC-CIBELES2-325 PAULAPLA 23-Jul-2021 0 Wavefunction imibenconazole_trans CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7763842 RMSD=4.745e-09 Dipole=-0.6570283,0.8381835,1.0026409 Quadrupole=-4.4479526,4.1219118,0.3260408,-1.1644081,-0.0639392,3.1194551 PG=C01 [X(C17H13Cl3N4S1)] 0 1.6084492982 0.140119778 3.5200001228 0 -4.2031609892 -1.455009385 -3.8330031557 0 4.2576443149 -3.4026936258 0.3898461831 0 -1.7275144532 2.5800917647 1.32566091 0 1.8375224829 2.0352331651 -0.1546492773 0 -0.3003176526 0.3560582096 1.1265814802 0 1.3799133163 2.0005099901 -1.4323055108 0 3.5005956198 1.2136717645 -1.3203867109 0 0.9851915568 2.4978587338 0.9223652791 0 -3.0035802522 1.2496280365 1.4496011839 0 -0.2571225682 1.6215936666 1.1055437678 0 -3.304072089 0.5754826348 0.136358703 0 -3.943009638 1.2727651379 -0.8936550574 0 -2.9508064694 -0.7591976051 -0.0765046588 0 0.81219391 -0.4794148866 0.9667415521 0 -4.2236306113 0.6600426158 -2.1102865222 0 -3.2283302344 -1.3901442722 -1.2868282082 0 3.1036174658 1.5576604881 -0.111908452 0 1.7420231972 -0.7199675915 1.9884531028 0 0.9590583433 -1.1955153541 -0.2301046242 0 -3.8595282718 -0.670978428 -2.295852043 0 2.793123046 -1.61729729 1.8246612633 0 2.0110543138 -2.0795260064 -0.418780833 0 2.922621077 -2.2850714855 0.6136506476 0 2.412430076 1.5011569505 -2.0900137061 0 0.6928010756 3.530554338 0.7239290316 0 1.5650045157 2.4730905432 1.8474475604 0 -3.8782610545 1.7743852478 1.8395605929 0 -2.6590384271 0.5378710232 2.1987457596 0 -4.2149638205 2.3133013672 -0.7511306219 0 -2.4389595958 -1.3066512594 0.7046526482 0 -4.7157566219 1.2043927407 -2.9058445329 0 -2.9531643178 -2.4247436697 -1.4472827264 0 3.6674126941 1.4716254382 0.804016982 0 0.2401186299 -1.0186407353 -1.0201593166 0 3.4988657542 -1.782142512 2.6270854372 0 2.1289510826 -2.6015127929 -1.3590212109 0 2.3822506616 1.342108712 -3.1568870549 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 CONF8 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 2742.1654776692 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 -0.0517144165 0.000000 9.507150 0.000000 5.419190 9.654593 0.000000 4.679449 7.001620 8.514200 0.000000 4.140891 7.886820 5.976999 3.898420 0.000000 3.068953 6.565793 5.953655 2.650066 3.005252 0.000000 5.295150 6.991043 6.387189 4.195045 1.357578 3.474953 0.000000 5.306795 8.531293 4.980848 6.016794 2.190826 4.601097 2.264715 0.000000 3.563017 8.072032 6.768238 2.743754 1.449293 2.506302 2.438777 3.606429 0.000000 5.175749 6.054747 8.688645 1.847658 5.160143 2.865386 5.299455 7.069542 4.212643 0.000000 3.391861 7.030359 6.792555 1.768961 2.479258 1.266447 3.043705 4.491323 1.531254 2.792806 0.000000 5.980923 4.548307 8.548081 2.813971 5.352714 3.170367 5.141121 6.988054 4.765618 1.506444 3.364160 0.000000 7.182056 4.018482 9.526700 3.397482 5.877248 4.265081 5.399376 7.456061 5.393139 2.524661 4.207641 1.398346 0.000000 5.876260 4.020426 7.692029 3.822743 5.544641 3.117098 5.311244 6.860032 5.205597 2.523324 3.784354 1.396953 2.404387 0.000000 2.745355 7.010215 4.555161 3.992433 2.938073 1.400445 3.496821 3.914716 2.982626 4.216975 2.361555 4.329664 5.398442 3.914947 0.000000 8.123029 2.727933 9.730802 4.660785 6.515615 5.095302 5.801398 7.784222 6.301299 3.809060 5.196088 2.429023 1.390816 2.787578 6.010490 0.000000 6.988687 2.727180 7.931041 4.984007 6.219156 4.176964 5.723077 7.215222 6.144174 3.808800 4.860256 2.427939 2.785038 1.392837 4.715277 2.423215 0.000000 4.175609 8.735659 5.117485 5.143132 1.353846 3.816344 2.216014 1.317702 2.537996 6.311185 3.575032 6.487280 7.095579 6.482680 3.250198 7.647732 7.082623 0.000000 1.761598 8.353134 4.010101 4.833981 3.491868 2.464104 4.385626 4.216629 3.473290 5.166277 3.202971 5.529152 6.678108 5.127206 1.402263 7.368387 5.990077 3.384235 0.000000 4.033474 6.300534 4.017044 4.888076 3.348900 2.415369 3.440492 3.667739 3.869093 4.950014 3.346514 4.630876 5.528379 3.937132 1.402430 5.817082 4.323051 3.491859 2.400245 0.000000 8.023764 1.759438 8.975730 5.313219 6.660684 5.043395 5.944267 7.659952 6.623425 4.295323 5.459186 2.788879 2.398179 2.399804 5.701421 1.392344 1.390590 7.630324 7.052308 5.268893 0.000000 2.714063 8.999083 2.718668 6.188961 4.262842 3.735080 5.068878 4.290248 4.584459 6.477785 4.506833 6.695852 7.817748 6.110932 2.440263 8.360916 6.781656 3.731898 1.391704 2.786352 7.882380 0.000000 4.539043 7.117823 2.729802 6.223505 4.126878 3.696303 4.251149 3.725155 4.878885 6.302434 4.600704 5.967229 6.849397 5.145919 2.432549 7.016960 5.355362 3.810117 2.777688 1.387000 6.322274 2.420397 0.000000 4.006927 8.440290 1.755407 6.767609 4.520261 4.198333 4.993205 4.039277 5.169658 6.950739 5.061103 6.868936 7.878265 6.107516 2.799816 8.195270 6.499763 3.914816 2.394461 2.398882 7.554340 1.388970 1.392522 0.000000 5.828470 7.452716 5.796747 5.474493 2.088395 4.360818 1.322129 1.363480 3.479203 6.474976 4.165646 6.204192 6.471093 6.158549 3.978338 6.689184 6.389281 2.096147 4.692199 3.583796 6.640633 5.019399 3.971827 4.680344 0.000000 4.489039 8.342177 7.803182 2.668968 2.078045 3.350498 2.731759 4.175031 1.091480 4.403687 2.166129 5.005266 5.404159 5.684940 4.019088 6.359553 6.605429 3.225364 4.557063 4.828748 6.891709 5.667746 5.875081 6.229427 3.872189 0.000000 2.870901 8.998290 6.625689 3.335325 2.067457 2.912199 3.318791 3.920181 1.092050 4.746273 2.143739 5.498786 6.268385 5.877230 3.171696 7.242865 6.908280 2.654132 3.201068 4.259350 7.515162 4.270839 5.105004 5.099557 4.143234 1.772361 0.000000 5.966464 6.535482 9.751757 2.353501 6.059298 3.914290 6.197148 8.046564 5.001783 1.092019 3.697941 2.160546 2.779619 3.309157 5.276533 4.118535 4.495661 7.252712 6.150737 6.041811 4.804351 7.484056 7.391669 8.014614 7.422197 5.022288 5.487931 0.000000 4.485016 6.537422 8.163374 2.408460 5.291467 2.597336 5.624676 7.126155 4.330255 1.089277 2.852849 2.161232 3.428060 2.635200 3.821277 4.585917 4.023750 6.291844 4.582109 4.689837 4.806652 5.874585 5.959193 6.452632 6.711272 4.729278 4.659509 1.773270 0.000000 7.541712 4.868084 10.283945 3.251407 6.088161 4.762463 5.644864 7.814288 5.465919 2.728016 4.426083 2.153457 1.084891 3.390201 6.001888 2.140244 3.869874 7.385203 7.224385 6.273258 3.379116 8.437867 7.626971 8.599580 6.809885 5.267225 6.339257 2.667486 3.778204 0.000000 5.138175 4.870805 7.024030 3.999822 5.494988 2.741608 5.485225 6.762479 5.123134 2.721821 3.673656 2.147977 3.386760 1.082543 3.364968 3.869989 2.143845 6.292155 4.412818 3.525996 3.380107 5.359628 4.654252 5.450884 6.263380 5.762539 5.623536 3.585023 2.383907 4.286905 0.000000 9.078532 2.862656 10.611727 5.359830 7.155756 6.039556 6.321575 8.367927 6.987779 4.680118 6.012047 3.412240 2.156553 3.869871 6.956319 1.082320 3.400775 8.311046 8.328279 6.717341 2.149938 9.312513 7.887940 9.105384 7.180856 6.916558 7.978179 4.852336 5.543571 2.474523 4.952256 0.000000 7.215313 2.862610 7.505144 5.851479 6.671804 4.625498 6.193437 7.409803 6.734827 4.679261 5.491667 3.410633 3.867540 2.157100 4.877473 3.401406 1.082524 7.370710 6.062617 4.277617 2.148781 6.661637 5.081383 6.228307 6.679476 7.312510 7.433564 5.412192 4.707135 4.952357 2.478984 4.290078 0.000000 3.659071 9.592345 4.927362 5.532273 2.141306 4.134177 3.242454 2.146499 2.874278 6.705834 3.938957 7.060484 7.800011 7.039369 3.461981 8.451059 7.753234 1.078975 3.148507 3.939319 8.417528 3.368611 4.104806 3.834544 3.154563 3.618552 2.551823 7.622415 6.545315 8.078290 6.709432 9.171260 8.005129 0.000000 4.881404 5.276859 4.879789 4.724969 3.553442 2.605833 3.253347 3.962836 4.085866 4.665441 3.425887 4.054633 4.771279 3.337634 2.136776 4.891974 3.498466 3.957508 3.375896 1.082749 4.307594 3.869008 2.150197 3.386591 3.494697 4.893050 4.708575 5.739342 4.603172 5.569737 3.199279 5.749642 3.515198 4.612525 0.000000 2.840082 10.057881 2.864816 6.930934 5.007042 4.610554 5.939451 4.955547 5.248146 7.270482 5.292254 7.618535 8.781206 7.067821 3.416438 9.383172 7.792788 4.337349 2.150015 3.867595 8.922778 1.081264 3.402840 2.153814 5.849053 6.302440 4.738635 8.227459 6.594370 9.364196 6.259362 10.344696 7.657813 3.733496 4.950228 0.000000 5.620705 6.894251 2.869105 6.994917 4.799464 4.563638 4.663158 4.054446 5.702324 7.004465 5.440777 6.468941 7.217708 5.553639 3.412671 7.180351 5.493004 4.450167 3.859470 2.149402 6.361328 3.397887 1.081860 2.149763 4.176914 6.633510 6.029185 8.091107 6.740792 8.047993 5.176990 7.982957 5.085955 4.861692 2.487569 4.293842 0.000000 6.828204 7.186699 6.213660 6.206127 3.128991 5.149424 2.100560 2.154049 4.464060 7.087698 5.021227 6.615697 6.718329 6.507361 4.773609 6.722965 6.514671 3.136675 5.580016 4.126871 6.614658 5.808849 4.398022 5.259790 1.079086 4.764900 5.195226 8.021556 7.398932 7.089014 6.720974 7.103780 6.751191 4.166195 3.837639 6.667992 4.341501 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2175638 0.1098914 0.0948865 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 -2653.77638419470 -2653.77638419 1 2.646275801336e+03 -1.174527273297e+04 3.703106784188e+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 4.0762 304.16 0.0621 0.000 105 106 0.66840 105 108 -0.10398 -2653.62658599 2 Singlet-A 4.5669 271.49 0.0315 0.000 102 106 -0.18879 102 110 0.12317 105 107 0.56422 105 108 0.31414 3 Singlet-A 4.7481 261.12 0.0492 0.000 104 106 -0.22567 105 106 0.13159 105 107 -0.32594 105 108 0.52809 105 110 -0.10416 4 Singlet-A 4.8105 257.74 0.0328 0.000 104 106 0.63810 105 107 -0.15797 105 108 0.21264 5 Singlet-A 4.9395 251.00 0.0267 0.000 101 107 -0.10411 103 106 0.38238 103 107 -0.23536 103 108 0.16351 104 107 0.10415 104 109 -0.27027 104 110 0.10368 105 109 0.28202 105 110 -0.24297 6 Singlet-A 5.0194 247.01 0.0934 0.000 103 106 -0.31665 104 106 -0.12620 104 108 0.13336 105 109 0.46708 105 110 0.23805 105 111 -0.10852 7 Singlet-A 5.1056 242.84 0.0105 0.000 101 107 0.13745 101 108 -0.10384 103 106 0.25324 104 107 0.24607 104 108 -0.19986 104 109 0.14231 105 110 0.40970 105 111 -0.18906 105 112 -0.17432 8 Singlet-A 5.1411 241.16 0.0028 0.000 103 106 0.12247 103 107 0.34003 103 108 -0.22832 104 108 -0.11068 104 109 0.24719 104 110 -0.10639 105 109 0.38899 105 110 -0.22264 9 Singlet-A 5.1505 240.72 0.0117 0.000 103 106 0.11522 104 108 -0.10247 104 112 0.10026 105 112 0.62978 105 113 0.16157 10 Singlet-A 5.2008 238.39 0.0337 0.000 101 106 -0.10225 101 107 0.13338 103 106 -0.29212 103 107 -0.24557 104 107 0.39671 104 109 0.18697 105 110 -0.21576 105 111 0.19082 PT51738.700S Fri Jul 23 18:30:32 2021 GINC-CIBELES2-325 PAULAPLA 23-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7763842 RMSD=4.398e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 1.6084492982 0.140119778 3.5200001228 0 -4.2031609892 -1.455009385 -3.8330031557 0 4.2576443149 -3.4026936258 0.3898461831 0 -1.7275144532 2.5800917647 1.32566091 0 1.8375224829 2.0352331651 -0.1546492773 0 -0.3003176526 0.3560582096 1.1265814802 0 1.3799133163 2.0005099901 -1.4323055108 0 3.5005956198 1.2136717645 -1.3203867109 0 0.9851915568 2.4978587338 0.9223652791 0 -3.0035802522 1.2496280365 1.4496011839 0 -0.2571225682 1.6215936666 1.1055437678 0 -3.304072089 0.5754826348 0.136358703 0 -3.943009638 1.2727651379 -0.8936550574 0 -2.9508064694 -0.7591976051 -0.0765046588 0 0.81219391 -0.4794148866 0.9667415521 0 -4.2236306113 0.6600426158 -2.1102865222 0 -3.2283302344 -1.3901442722 -1.2868282082 0 3.1036174658 1.5576604881 -0.111908452 0 1.7420231972 -0.7199675915 1.9884531028 0 0.9590583433 -1.1955153541 -0.2301046242 0 -3.8595282718 -0.670978428 -2.295852043 0 2.793123046 -1.61729729 1.8246612633 0 2.0110543138 -2.0795260064 -0.418780833 0 2.922621077 -2.2850714855 0.6136506476 0 2.412430076 1.5011569505 -2.0900137061 0 0.6928010756 3.530554338 0.7239290316 0 1.5650045157 2.4730905432 1.8474475604 0 -3.8782610545 1.7743852478 1.8395605929 0 -2.6590384271 0.5378710232 2.1987457596 0 -4.2149638205 2.3133013672 -0.7511306219 0 -2.4389595958 -1.3066512594 0.7046526482 0 -4.7157566219 1.2043927407 -2.9058445329 0 -2.9531643178 -2.4247436697 -1.4472827264 0 3.6674126941 1.4716254382 0.804016982 0 0.2401186299 -1.0186407353 -1.0201593166 0 3.4988657542 -1.782142512 2.6270854372 0 2.1289510826 -2.6015127929 -1.3590212109 0 2.3822506616 1.342108712 -3.1568870549 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 CONF8 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 2742.1654776692 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 -0.0517144165 0.000000 9.507150 0.000000 5.419190 9.654593 0.000000 4.679449 7.001620 8.514200 0.000000 4.140891 7.886820 5.976999 3.898420 0.000000 3.068953 6.565793 5.953655 2.650066 3.005252 0.000000 5.295150 6.991043 6.387189 4.195045 1.357578 3.474953 0.000000 5.306795 8.531293 4.980848 6.016794 2.190826 4.601097 2.264715 0.000000 3.563017 8.072032 6.768238 2.743754 1.449293 2.506302 2.438777 3.606429 0.000000 5.175749 6.054747 8.688645 1.847658 5.160143 2.865386 5.299455 7.069542 4.212643 0.000000 3.391861 7.030359 6.792555 1.768961 2.479258 1.266447 3.043705 4.491323 1.531254 2.792806 0.000000 5.980923 4.548307 8.548081 2.813971 5.352714 3.170367 5.141121 6.988054 4.765618 1.506444 3.364160 0.000000 7.182056 4.018482 9.526700 3.397482 5.877248 4.265081 5.399376 7.456061 5.393139 2.524661 4.207641 1.398346 0.000000 5.876260 4.020426 7.692029 3.822743 5.544641 3.117098 5.311244 6.860032 5.205597 2.523324 3.784354 1.396953 2.404387 0.000000 2.745355 7.010215 4.555161 3.992433 2.938073 1.400445 3.496821 3.914716 2.982626 4.216975 2.361555 4.329664 5.398442 3.914947 0.000000 8.123029 2.727933 9.730802 4.660785 6.515615 5.095302 5.801398 7.784222 6.301299 3.809060 5.196088 2.429023 1.390816 2.787578 6.010490 0.000000 6.988687 2.727180 7.931041 4.984007 6.219156 4.176964 5.723077 7.215222 6.144174 3.808800 4.860256 2.427939 2.785038 1.392837 4.715277 2.423215 0.000000 4.175609 8.735659 5.117485 5.143132 1.353846 3.816344 2.216014 1.317702 2.537996 6.311185 3.575032 6.487280 7.095579 6.482680 3.250198 7.647732 7.082623 0.000000 1.761598 8.353134 4.010101 4.833981 3.491868 2.464104 4.385626 4.216629 3.473290 5.166277 3.202971 5.529152 6.678108 5.127206 1.402263 7.368387 5.990077 3.384235 0.000000 4.033474 6.300534 4.017044 4.888076 3.348900 2.415369 3.440492 3.667739 3.869093 4.950014 3.346514 4.630876 5.528379 3.937132 1.402430 5.817082 4.323051 3.491859 2.400245 0.000000 8.023764 1.759438 8.975730 5.313219 6.660684 5.043395 5.944267 7.659952 6.623425 4.295323 5.459186 2.788879 2.398179 2.399804 5.701421 1.392344 1.390590 7.630324 7.052308 5.268893 0.000000 2.714063 8.999083 2.718668 6.188961 4.262842 3.735080 5.068878 4.290248 4.584459 6.477785 4.506833 6.695852 7.817748 6.110932 2.440263 8.360916 6.781656 3.731898 1.391704 2.786352 7.882380 0.000000 4.539043 7.117823 2.729802 6.223505 4.126878 3.696303 4.251149 3.725155 4.878885 6.302434 4.600704 5.967229 6.849397 5.145919 2.432549 7.016960 5.355362 3.810117 2.777688 1.387000 6.322274 2.420397 0.000000 4.006927 8.440290 1.755407 6.767609 4.520261 4.198333 4.993205 4.039277 5.169658 6.950739 5.061103 6.868936 7.878265 6.107516 2.799816 8.195270 6.499763 3.914816 2.394461 2.398882 7.554340 1.388970 1.392522 0.000000 5.828470 7.452716 5.796747 5.474493 2.088395 4.360818 1.322129 1.363480 3.479203 6.474976 4.165646 6.204192 6.471093 6.158549 3.978338 6.689184 6.389281 2.096147 4.692199 3.583796 6.640633 5.019399 3.971827 4.680344 0.000000 4.489039 8.342177 7.803182 2.668968 2.078045 3.350498 2.731759 4.175031 1.091480 4.403687 2.166129 5.005266 5.404159 5.684940 4.019088 6.359553 6.605429 3.225364 4.557063 4.828748 6.891709 5.667746 5.875081 6.229427 3.872189 0.000000 2.870901 8.998290 6.625689 3.335325 2.067457 2.912199 3.318791 3.920181 1.092050 4.746273 2.143739 5.498786 6.268385 5.877230 3.171696 7.242865 6.908280 2.654132 3.201068 4.259350 7.515162 4.270839 5.105004 5.099557 4.143234 1.772361 0.000000 5.966464 6.535482 9.751757 2.353501 6.059298 3.914290 6.197148 8.046564 5.001783 1.092019 3.697941 2.160546 2.779619 3.309157 5.276533 4.118535 4.495661 7.252712 6.150737 6.041811 4.804351 7.484056 7.391669 8.014614 7.422197 5.022288 5.487931 0.000000 4.485016 6.537422 8.163374 2.408460 5.291467 2.597336 5.624676 7.126155 4.330255 1.089277 2.852849 2.161232 3.428060 2.635200 3.821277 4.585917 4.023750 6.291844 4.582109 4.689837 4.806652 5.874585 5.959193 6.452632 6.711272 4.729278 4.659509 1.773270 0.000000 7.541712 4.868084 10.283945 3.251407 6.088161 4.762463 5.644864 7.814288 5.465919 2.728016 4.426083 2.153457 1.084891 3.390201 6.001888 2.140244 3.869874 7.385203 7.224385 6.273258 3.379116 8.437867 7.626971 8.599580 6.809885 5.267225 6.339257 2.667486 3.778204 0.000000 5.138175 4.870805 7.024030 3.999822 5.494988 2.741608 5.485225 6.762479 5.123134 2.721821 3.673656 2.147977 3.386760 1.082543 3.364968 3.869989 2.143845 6.292155 4.412818 3.525996 3.380107 5.359628 4.654252 5.450884 6.263380 5.762539 5.623536 3.585023 2.383907 4.286905 0.000000 9.078532 2.862656 10.611727 5.359830 7.155756 6.039556 6.321575 8.367927 6.987779 4.680118 6.012047 3.412240 2.156553 3.869871 6.956319 1.082320 3.400775 8.311046 8.328279 6.717341 2.149938 9.312513 7.887940 9.105384 7.180856 6.916558 7.978179 4.852336 5.543571 2.474523 4.952256 0.000000 7.215313 2.862610 7.505144 5.851479 6.671804 4.625498 6.193437 7.409803 6.734827 4.679261 5.491667 3.410633 3.867540 2.157100 4.877473 3.401406 1.082524 7.370710 6.062617 4.277617 2.148781 6.661637 5.081383 6.228307 6.679476 7.312510 7.433564 5.412192 4.707135 4.952357 2.478984 4.290078 0.000000 3.659071 9.592345 4.927362 5.532273 2.141306 4.134177 3.242454 2.146499 2.874278 6.705834 3.938957 7.060484 7.800011 7.039369 3.461981 8.451059 7.753234 1.078975 3.148507 3.939319 8.417528 3.368611 4.104806 3.834544 3.154563 3.618552 2.551823 7.622415 6.545315 8.078290 6.709432 9.171260 8.005129 0.000000 4.881404 5.276859 4.879789 4.724969 3.553442 2.605833 3.253347 3.962836 4.085866 4.665441 3.425887 4.054633 4.771279 3.337634 2.136776 4.891974 3.498466 3.957508 3.375896 1.082749 4.307594 3.869008 2.150197 3.386591 3.494697 4.893050 4.708575 5.739342 4.603172 5.569737 3.199279 5.749642 3.515198 4.612525 0.000000 2.840082 10.057881 2.864816 6.930934 5.007042 4.610554 5.939451 4.955547 5.248146 7.270482 5.292254 7.618535 8.781206 7.067821 3.416438 9.383172 7.792788 4.337349 2.150015 3.867595 8.922778 1.081264 3.402840 2.153814 5.849053 6.302440 4.738635 8.227459 6.594370 9.364196 6.259362 10.344696 7.657813 3.733496 4.950228 0.000000 5.620705 6.894251 2.869105 6.994917 4.799464 4.563638 4.663158 4.054446 5.702324 7.004465 5.440777 6.468941 7.217708 5.553639 3.412671 7.180351 5.493004 4.450167 3.859470 2.149402 6.361328 3.397887 1.081860 2.149763 4.176914 6.633510 6.029185 8.091107 6.740792 8.047993 5.176990 7.982957 5.085955 4.861692 2.487569 4.293842 0.000000 6.828204 7.186699 6.213660 6.206127 3.128991 5.149424 2.100560 2.154049 4.464060 7.087698 5.021227 6.615697 6.718329 6.507361 4.773609 6.722965 6.514671 3.136675 5.580016 4.126871 6.614658 5.808849 4.398022 5.259790 1.079086 4.764900 5.195226 8.021556 7.398932 7.089014 6.720974 7.103780 6.751191 4.166195 3.837639 6.667992 4.341501 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2175638 0.1098914 0.0948865 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 -2653.78017637788 -2653.86020953576 -0.080033157879 -2653.85976481044 0.000444725315 -2653.86083670020 -0.001071889760 -2653.86087445497 -0.000037754764 -2653.86088432469 -0.000009869725 -2653.86088627445 -0.000001949761 -2653.86088635539 -0.000000080936 -2653.86088638835 -0.000000032962 -2653.86088639018 -0.000000001826 -2653.86088639065 -0.000000000470 -2653.86088639027 0.000000000374 -2653.86088639048 -0.000000000204 -2653.86088639 13 2.645908490833e+03 -1.174549176723e+04 3.703608626753e+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. PT51411.400S Fri Jul 23 19:24:07 2021 GINC-CIBELES2-325 PAULAPLA 23-Jul-2021 0 Single Point imibenconazole_trans CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8608864 RMSD=4.272e-09 Dipole=-0.6813539,0.8327939,0.9914867 Quadrupole=-4.3196152,4.0386381,0.2809771,-1.0542981,-0.2251563,2.9626275 PG=C01 [X(C17H13Cl3N4S1)] 0 1.6084492982 0.140119778 3.5200001228 0 -4.2031609892 -1.455009385 -3.8330031557 0 4.2576443149 -3.4026936258 0.3898461831 0 -1.7275144532 2.5800917647 1.32566091 0 1.8375224829 2.0352331651 -0.1546492773 0 -0.3003176526 0.3560582096 1.1265814802 0 1.3799133163 2.0005099901 -1.4323055108 0 3.5005956198 1.2136717645 -1.3203867109 0 0.9851915568 2.4978587338 0.9223652791 0 -3.0035802522 1.2496280365 1.4496011839 0 -0.2571225682 1.6215936666 1.1055437678 0 -3.304072089 0.5754826348 0.136358703 0 -3.943009638 1.2727651379 -0.8936550574 0 -2.9508064694 -0.7591976051 -0.0765046588 0 0.81219391 -0.4794148866 0.9667415521 0 -4.2236306113 0.6600426158 -2.1102865222 0 -3.2283302344 -1.3901442722 -1.2868282082 0 3.1036174658 1.5576604881 -0.111908452 0 1.7420231972 -0.7199675915 1.9884531028 0 0.9590583433 -1.1955153541 -0.2301046242 0 -3.8595282718 -0.670978428 -2.295852043 0 2.793123046 -1.61729729 1.8246612633 0 2.0110543138 -2.0795260064 -0.418780833 0 2.922621077 -2.2850714855 0.6136506476 0 2.412430076 1.5011569505 -2.0900137061 0 0.6928010756 3.530554338 0.7239290316 0 1.5650045157 2.4730905432 1.8474475604 0 -3.8782610545 1.7743852478 1.8395605929 0 -2.6590384271 0.5378710232 2.1987457596 0 -4.2149638205 2.3133013672 -0.7511306219 0 -2.4389595958 -1.3066512594 0.7046526482 0 -4.7157566219 1.2043927407 -2.9058445329 0 -2.9531643178 -2.4247436697 -1.4472827264 0 3.6674126941 1.4716254382 0.804016982 0 0.2401186299 -1.0186407353 -1.0201593166 0 3.4988657542 -1.782142512 2.6270854372 0 2.1289510826 -2.6015127929 -1.3590212109 0 2.3822506616 1.342108712 -3.1568870549