Gaussian 16 GINC-DEPAZ20 PAULAPLA Optimization triflumizole_E CONF63 water EM64L-G16RevC.01 12-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2950819/Gau-27146.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950819/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF63/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 triflumizole_E CONF63 water 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 19 19 19 16 14 14 14 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 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 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 1.0078250 1.0078250 3 1 1 1 0 2 2 2 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 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 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7292 1.3355 1.3373 1.3413 1.3965 1.418 1.3968 1.382 1.3698 1.2658 1.3893 1.2969 1.3765 1.5159 1.0962 1.0936 1.5126 1.0975 1.0979 1.4002 1.3929 1.5207 1.0933 1.0928 1.3875 1.4977 1.3829 1.082 1.384 1.0806 1.3529 1.0753 1.0912 1.0896 1.0911 1.0754 1.3843 1.0811 1.0777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 114.3495 125.2317 128.1897 106.4978 122.4719 105.6453 116.5757 117.2321 126.191 113.8354 111.5389 107.3941 108.2521 108.5418 107.0249 108.7275 110.9139 110.0108 109.2834 110.6956 107.2078 120.502 120.6379 118.6636 111.3754 109.0692 109.5736 109.8377 109.8187 107.0649 120.4445 119.5128 120.0345 121.1108 119.4787 119.4049 119.5865 120.8987 119.5148 105.4128 122.3361 132.24 111.5446 110.9495 111.5175 107.4608 107.6573 107.5074 111.7263 123.3165 124.9267 106.7814 106.6219 112.2097 106.8171 112.3235 111.7083 119.3141 119.8022 120.8837 119.3845 119.7417 120.8729 110.7151 121.7161 127.5677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 -68.1836 54.669 171.6372 177.4785 57.2899 -61.149 -13.5395 166.8425 162.7414 -16.8767 177.1572 -3.9172 0.2051 179.1308 -176.697 1.382 0.1353 178.2143 -178.4473 1.1319 -114.7939 70.3687 -0.41 -178.4521 0.5477 -179.0966 -38.5033 -163.1369 81.0273 141.9199 17.2863 -98.5494 179.6777 -58.9308 57.9699 -59.1284 62.263 179.1638 58.7253 -179.8833 -62.9825 -176.0194 5.0208 -1.0814 179.9588 175.6566 -3.4745 0.7257 -178.4053 59.4806 179.2547 -60.9304 -61.4621 58.312 178.127 -178.954 -59.1799 60.635 0.8165 -179.1665 179.771 -0.2121 178.6383 -61.0455 58.9612 -0.3259 119.9903 -120.0029 -0.1041 179.9691 179.0276 -0.8992 179.477 -0.1781 -0.5398 179.8052 -0.4636 179.1546 -179.2375 0.3808 -179.832 -0.1782 0.094 179.7478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 627 A 604 A 965 627 2154.0734519258 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= 604 RedAO= T EigKep= 1.54D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.97D-07 NBFU= 602 Berny optimization. local minimum Step number 20 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00451 0.00483 0.00518 0.00807 0.01093 0.01551 0.01762 0.01832 0.01907 0.02081 0.02252 0.02267 0.02270 0.02286 0.02294 0.02308 0.02312 0.02408 0.02451 0.02534 0.02973 0.03440 0.03815 0.04312 0.04996 0.05241 0.05585 0.05609 0.05723 0.05983 0.07349 0.07951 0.08161 0.10614 0.11118 0.11289 0.11979 0.12091 0.13710 0.14262 0.15665 0.15856 0.15934 0.16000 0.16002 0.16017 0.16033 0.16084 0.16097 0.20583 0.21919 0.22158 0.22376 0.22728 0.23469 0.23882 0.24208 0.24641 0.24931 0.24991 0.25050 0.25066 0.25825 0.26683 0.27190 0.29771 0.30072 0.30563 0.31058 0.32412 0.33281 0.33900 0.33966 0.34383 0.34438 0.34469 0.34608 0.34678 0.34813 0.34954 0.35744 0.35839 0.35969 0.36258 0.36394 0.36593 0.37462 0.38866 0.43036 0.43277 0.43704 0.45073 0.45383 0.45962 0.46996 0.47557 0.47974 0.48756 0.49341 0.50872 0.51904 0.54676 0.54924 0.56480 0.57907 0.65645 0.90291 -5.22651845e-10 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 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 A65 A66 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 3.33108 2.55672 2.56852 2.56734 2.67958 2.72403 2.66535 2.63410 2.60678 2.40624 2.64589 2.47433 2.63066 2.87780 2.06490 2.06442 2.86627 2.07188 2.07429 2.66168 2.64632 2.89202 2.06915 2.06904 2.63322 2.84100 2.62552 2.04694 2.62339 2.04259 2.56873 2.03246 2.06826 2.06533 2.06832 2.03362 2.62697 2.04560 2.03776 1.97819 2.20214 2.22208 1.85895 2.14528 1.84163 2.03947 2.02068 2.22270 1.96959 1.93260 1.86954 1.89723 1.90245 1.89065 1.89646 1.91402 1.90372 1.92689 1.93834 1.88428 2.09452 2.11817 2.06663 1.94418 1.89905 1.90204 1.92172 1.92301 1.87220 2.10781 2.09261 2.08271 2.11470 2.07567 2.09281 2.08049 2.10163 2.10106 1.84283 2.12519 2.31504 1.93973 1.93553 1.94000 1.88221 1.88171 1.88221 1.94973 2.14021 2.19314 1.85353 1.85534 1.96531 1.85337 1.96333 1.96417 2.07974 2.09781 2.10563 2.07959 2.08688 2.11671 1.93161 2.12149 2.23007 -1.17759 0.95362 3.01181 -3.05472 1.12083 -0.93934 -0.24672 2.86885 2.88620 -0.28141 3.13516 -0.02162 0.00076 3.12717 -3.12953 -0.00353 0.00477 3.13076 -3.13510 0.03596 -2.09452 1.14290 -0.00806 -3.13348 0.00857 -3.12775 -0.86439 -3.01536 1.21037 2.24801 0.09704 -1.96042 -3.12877 -1.00708 1.02910 -1.02910 1.09259 3.12877 1.06043 -3.10106 -1.06489 -3.07588 0.07569 -0.02731 3.12427 3.06666 -0.07043 0.01940 -3.11768 1.04955 -3.14008 -1.04635 -1.05891 1.03464 3.12837 -3.12053 -1.02698 1.06676 0.01804 -3.12478 -3.13348 0.00688 3.08303 -1.10641 0.98632 -0.04872 2.04502 -2.14544 -0.00233 3.13639 3.13471 -0.00976 3.13825 -0.00032 -0.00211 -3.14069 -0.00569 3.13022 -3.12974 0.00617 3.13711 -0.00751 -0.00159 3.13697 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00010 0.00011 0.00011 0.00010 0.00012 0.00012 0.00009 0.00010 0.00010 0.00020 0.00013 0.00170 0.00163 0.00096 0.00068 0.00075 -0.00053 -0.00081 -0.00073 0.00005 0.00000 0.00025 0.00019 0.00052 0.00070 0.00059 0.00077 0.00004 0.00052 -0.00075 -0.00027 -0.00065 -0.00083 -0.00060 -0.00078 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00015 0.00013 0.00011 0.00009 -0.00001 -0.00001 0.00002 0.00003 -0.00003 0.00004 -0.00007 0.00000 0.00001 0.00004 -0.00008 -0.00012 0.00008 0.00001 -0.00007 -0.00004 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00004 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00003 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 3.33106 2.55672 2.56853 2.56733 2.67958 2.72402 2.66536 2.63409 2.60678 2.40624 2.64589 2.47433 2.63066 2.87780 2.06490 2.06442 2.86627 2.07188 2.07429 2.66169 2.64633 2.89202 2.06915 2.06904 2.63322 2.84101 2.62552 2.04695 2.62340 2.04259 2.56873 2.03245 2.06826 2.06533 2.06832 2.03362 2.62697 2.04560 2.03776 1.97819 2.20214 2.22208 1.85895 2.14529 1.84163 2.03948 2.02067 2.22269 1.96958 1.93261 1.86954 1.89722 1.90245 1.89066 1.89646 1.91401 1.90373 1.92688 1.93835 1.88428 2.09452 2.11818 2.06663 1.94419 1.89905 1.90203 1.92171 1.92301 1.87220 2.10782 2.09262 2.08271 2.11470 2.07567 2.09280 2.08050 2.10163 2.10106 1.84283 2.12520 2.31503 1.93973 1.93553 1.94000 1.88221 1.88171 1.88221 1.94973 2.14021 2.19313 1.85353 1.85534 1.96530 1.85337 1.96334 1.96417 2.07974 2.09781 2.10563 2.07960 2.08689 2.11670 1.93161 2.12149 2.23007 -1.17758 0.95362 3.01182 -3.05474 1.12083 -0.93934 -0.24657 2.86898 2.88631 -0.28132 3.13515 -0.02163 0.00078 3.12719 -3.12956 -0.00349 0.00470 3.13077 -3.13509 0.03600 -2.09460 1.14278 -0.00797 -3.13347 0.00850 -3.12779 -0.86440 -3.01538 1.21035 2.24797 0.09700 -1.96046 -3.12878 -1.00708 1.02909 -1.02912 1.09258 3.12875 1.06040 -3.10109 -1.06491 -3.07591 0.07567 -0.02731 3.12427 3.06667 -0.07039 0.01939 -3.11768 1.04954 -3.14010 -1.04637 -1.05893 1.03462 3.12835 -3.12054 -1.02700 1.06674 0.01804 -3.12478 -3.13348 0.00688 3.08299 -1.10644 0.98629 -0.04876 2.04499 -2.14546 -0.00232 3.13639 3.13471 -0.00977 3.13825 -0.00033 -0.00211 -3.14069 -0.00566 3.13021 -3.12971 0.00616 3.13711 -0.00752 -0.00159 3.13697 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000340 0.000076 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.626914e-10 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 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7627 1.353 1.3592 1.3586 1.418 1.4415 1.4104 1.3939 1.3794 1.2733 1.4001 1.3094 1.3921 1.5229 1.0927 1.0924 1.5168 1.0964 1.0977 1.4085 1.4004 1.5304 1.0949 1.0949 1.3934 1.5034 1.3894 1.0832 1.3882 1.0809 1.3593 1.0755 1.0945 1.0929 1.0945 1.0761 1.3901 1.0825 1.0783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.3419 126.1731 127.3157 106.5098 122.9152 105.5175 116.8529 115.7764 127.3512 112.8493 110.73 107.1168 108.703 109.0021 108.3264 108.6589 109.665 109.0749 110.4028 111.0589 107.9612 120.0072 121.3624 118.4092 111.3936 108.8077 108.9787 110.1062 110.1802 107.2692 120.7689 119.898 119.3307 121.1635 118.9269 119.9092 119.2036 120.4142 120.3821 105.5863 121.7646 132.6418 111.1382 110.8979 111.1539 107.8428 107.814 107.8428 111.711 122.6248 125.6574 106.1992 106.3031 112.6038 106.19 112.4906 112.5387 119.1602 120.1957 120.6439 119.1519 119.5696 121.2783 110.6731 121.5523 127.7739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 -67.4707 54.6383 172.5642 -175.0226 64.2188 -53.8201 -14.1363 164.3732 165.367 -16.1235 179.6314 -1.2385 0.0434 179.1735 -179.3087 -0.2022 0.2731 179.3796 -179.6281 2.0604 -120.007 65.4835 -0.4615 -179.5354 0.4911 -179.2068 -49.5257 -172.7674 69.3491 128.8015 5.5598 -112.3237 -179.2655 -57.7014 58.9629 -58.9631 62.6011 179.2653 60.7581 -177.6778 -61.0135 -176.2352 4.3369 -1.5649 179.0072 175.7064 -4.0354 1.1116 -178.6301 60.135 -179.9134 -59.9514 -60.6712 59.2804 179.2424 -178.793 -58.8414 61.1206 1.0335 -179.0369 -179.5354 0.3942 176.6444 -63.3926 56.5117 -2.7917 117.1713 -122.9244 -0.1335 179.7016 179.6058 -0.5591 179.8085 -0.0184 -0.1211 -179.948 -0.3262 179.3481 -179.3207 0.3536 179.7434 -0.4304 -0.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0411671120 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.150696 0.000000 6.043380 2.145548 0.000000 6.040901 2.146538 2.150660 0.000000 7.734507 6.151868 5.624382 4.167058 0.000000 8.048052 5.855821 4.387118 4.044339 2.843650 0.000000 5.896416 4.170151 2.879470 2.916476 3.567275 2.266115 0.000000 10.232115 7.840862 6.245958 5.950158 4.055744 2.207548 4.438414 0.000000 6.705674 4.988459 3.838093 3.294433 2.441146 1.396805 1.265790 3.558114 0.000000 6.620045 5.547181 4.912148 3.798128 1.396538 2.487321 2.483166 4.244524 1.515878 0.000000 7.855281 5.488119 5.214417 3.432590 1.417979 3.360574 3.887340 4.585508 2.997945 2.365145 0.000000 4.509518 3.643457 2.970028 2.945098 4.132797 3.579525 1.389259 5.772316 2.328197 2.907307 4.393845 0.000000 9.271874 6.709803 6.479021 4.662250 2.382405 4.340452 5.303850 4.932824 4.322774 3.668791 1.512589 5.899951 0.000000 3.984154 2.353514 2.356489 2.351236 4.887339 4.549558 2.421858 6.737535 3.376742 3.876373 4.765885 1.400226 6.237868 0.000000 3.981249 4.755296 4.271021 4.250503 4.620578 4.340622 2.417098 6.426883 3.072077 3.256456 5.181597 1.392867 6.667130 2.402441 0.000000 2.693350 2.697238 3.427714 3.423384 5.882903 5.857260 3.688818 8.060533 4.603025 4.847588 5.773511 2.419599 7.225364 1.387455 2.771581 0.000000 8.649052 5.922479 4.118320 4.311935 4.121576 1.382009 2.773191 2.245531 2.467437 3.793838 4.359696 4.156234 5.226336 4.943322 5.074133 6.307462 0.000000 9.751690 6.603756 6.636980 4.727395 3.738054 5.350618 6.107939 5.948273 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5.835193 1.075529 6.477691 3.245977 4.031472 6.243887 6.583514 2.232762 4.867732 4.787145 3.920636 5.336338 5.702449 6.755700 5.054242 6.467587 0.000000 9.155618 5.574925 5.848793 3.863792 4.099036 5.364481 5.716235 6.208264 5.248947 5.100737 2.782628 6.149727 2.179001 5.971175 7.216070 6.874895 5.734614 1.094478 5.692489 5.204149 7.987089 7.820130 6.214345 5.287480 6.034827 2.573863 3.150884 2.523468 3.082010 7.627414 7.044742 5.894883 0.000000 10.088286 7.084537 7.501245 5.425369 4.572212 6.465214 7.001354 7.063052 6.339883 5.813426 3.469749 7.368727 2.174820 7.297601 8.245344 8.079931 7.040498 1.092925 6.504804 6.737518 8.952895 8.862906 7.361783 5.981757 6.591319 3.763734 3.784658 2.510323 2.508664 8.561972 8.273848 7.371353 1.767882 0.000000 8.416636 5.676101 6.412312 4.246934 4.105928 6.096416 6.056763 7.233219 5.613761 5.066861 2.781440 6.139985 2.179220 5.895008 6.980596 6.512175 6.757718 1.094508 6.454011 5.441322 7.517936 7.290883 7.390881 4.946485 5.973575 3.119258 2.599263 3.081602 2.527643 7.446606 6.645436 6.918222 1.768836 1.767905 0.000000 9.289030 7.692258 6.542198 5.696593 2.571211 2.159084 4.047471 2.124921 2.822887 2.687569 3.742245 5.109118 4.381279 6.216381 5.485512 7.391035 3.252617 5.761402 1.076144 6.426016 6.785482 7.621506 3.200215 3.769873 2.402774 3.816449 4.566482 3.939384 4.687129 4.976126 8.268231 4.230174 5.846964 6.397359 6.376155 0.000000 2.875434 6.020417 6.025238 6.037611 6.234019 6.463563 4.586898 8.521360 5.153557 4.991624 6.598201 3.408958 7.998799 3.872490 2.148249 3.402153 7.292234 8.722524 7.376263 5.375812 1.082485 2.153654 8.472221 4.168398 5.078399 6.746325 5.967132 8.648116 8.072107 2.473939 4.292634 7.110143 8.885114 9.738643 8.318995 7.289465 0.000000 10.922651 7.795992 5.962231 6.108924 5.731069 3.248216 5.007753 2.161422 4.586984 5.694130 6.054752 6.399252 6.654785 7.116897 7.303252 8.499459 2.192325 7.384875 3.174150 6.647901 8.652489 9.167867 1.078339 6.619809 5.908798 5.314338 6.926986 6.023781 7.486285 7.079454 9.156761 2.749109 6.820888 8.004107 8.143742 4.184528 9.405279 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295961 0.1396370 0.1337069 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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2145.9718499185 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 -0.0413758678 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2129.7045533404 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 -0.0406091274 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.6754927723 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 -0.0411618360 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2144.3218026746 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 -0.0411933406 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2142.7190919505 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 -0.0410333182 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2142.7009323149 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 -0.0409793053 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.6335676162 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 -0.0410074040 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.7703097031 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 -0.0410259495 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.7112587746 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 -0.0410193970 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.4910196546 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 -0.0410082600 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.5463736108 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 -0.0410121725 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.4775795727 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 -0.0410015379 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.6253123874 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 -0.0410130815 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.5663763315 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 -0.0410077202 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.5156723475 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 -0.0410080425 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.5488596800 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 -0.0410060137 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.5343850853 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 -0.0410058469 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.5023476807 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 -0.0410075743 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.5325494555 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 -0.0410057717 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 604 RedAO= T EigKep= 1.60D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.95D-07 NBFU= 602 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= 622 619 620 621 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69543473517 -1579.89362978789 -0.198195052718 -1580.16920792942 -0.275578141536 -1580.19170349501 -0.022495565584 -1580.20381877141 -0.012115276399 -1580.20431333814 -0.000494566734 -1580.20436849696 -0.000055158816 -1580.20437499456 -0.000006497604 -1580.20437529098 -0.000000296422 -1580.20437535856 -0.000000067573 -1580.20437536312 -0.000000004569 -1580.20437536365 -0.000000000529 -1580.20437536366 -0.000000000009 -1580.20437536355 0.000000000117 -1580.20437536373 -0.000000000184 -1580.20437536 15 1.575504095164e+03 -8.024025688124e+03 2.714274717241e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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. -1.21636269e+00 4.02708392e-01 -1.30109975e+00 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 9 9 9 8 7 7 7 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 1 1 -0.014627163 0.004727270 0.001741622 -0.009827053 -0.004609362 0.012155046 0.005445950 -0.015453253 -0.005971121 0.014044810 0.005733670 0.007415942 0.008854878 0.007820322 -0.001679956 -0.001768337 0.001539534 0.000878327 -0.002383344 -0.008179650 -0.001602086 0.015417872 -0.000839104 -0.003917335 -0.000121842 0.005675853 -0.000508291 -0.009786287 0.001777991 -0.006775883 -0.000710930 -0.004247977 0.010555844 -0.000884802 0.000920929 -0.000308836 0.002058674 0.001132516 -0.000228169 -0.001689979 0.000300327 -0.000476350 0.000472891 0.002186996 -0.004858653 -0.003428106 -0.001346193 0.004320658 -0.003912174 -0.009652963 0.001390495 0.000738558 -0.000926672 0.003719828 -0.000074860 0.016426412 -0.000856602 -0.007383955 0.010407150 -0.007898386 -0.000530209 0.002835677 -0.004255080 0.007360157 -0.002600612 -0.000517117 0.003398621 -0.012960343 -0.000443231 0.000872261 -0.000716159 0.000771619 0.001005048 -0.000496435 -0.000435447 -0.000549092 -0.000715432 -0.001705386 -0.001087082 0.000829108 -0.000787319 0.000507154 -0.000595566 -0.001627142 -0.000605313 0.001610984 -0.000843839 0.001551729 0.000059347 -0.000025038 0.000827381 -0.001008968 0.000913675 -0.000276144 0.000505117 0.000016528 -0.000264576 -0.002335424 -0.000442012 0.002041069 0.000805477 0.001076845 -0.002079172 0.000900729 0.000806038 -0.001887139 0.000382166 0.000823431 -0.001023119 0.000741571 -0.000404355 0.000303624 -0.000635036 -0.000018261 0.016426412 0.005030598 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.20831934485 -1580.20847503276 -0.000155687909 -1580.20847641242 -0.000001379664 -1580.20847714141 -0.000000728985 -1580.20847718467 -0.000000043261 -1580.20847719473 -0.000000010068 -1580.20847719590 -0.000000001167 -1580.20847719606 -0.000000000156 -1580.20847719581 0.000000000251 -1580.20847719613 -0.000000000329 -1580.20847720 10 1.574847154870e+03 -8.002471702146e+03 2.703914120766e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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) PT160054.400S Sun Dec 12 15:15:23 2021 -1.41863340e+00 2.89982738e-01 -1.44790786e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2084772 3.101E-9 3.208E-6 -17.6552456,8.2960438,9.3592018,0.0715506,10.3900771,-3.867974 C01 [X(C15H15Cl1F3N3O1)] -1.3269275 1.5458765 -0.2063424 0.000002347 -0.000001461 0.000005174 0.000003611 0.000003328 0.000004121 0.000001491 -0.000004466 0.000003580 0.000000113 0.000001581 0.000001891 0.000000117 -0.000002648 -0.000002532 0.000003987 -0.000003596 0.000001354 -0.000004647 -0.000000668 0.000004448 -0.000001771 -0.000003673 0.000001902 -0.000001538 -0.000000092 -0.000002013 -0.000000108 -0.000000977 -0.000003084 0.000000896 0.000003937 -0.000005436 0.000000492 -0.000003112 -0.000000422 0.000002813 0.000002460 -0.000003396 -0.000002002 0.000000124 0.000005840 -0.000002456 -0.000000975 0.000003031 0.000001727 -0.000000668 0.000005567 -0.000002355 -0.000000332 0.000001534 0.000004077 0.000004711 -0.000003823 -0.000006058 -0.000002925 -0.000006685 0.000000526 0.000005631 0.000007806 -0.000001312 -0.000003115 0.000003516 -0.000004114 0.000001312 0.000003896 -0.000002350 -0.000000567 -0.000004063 -0.000001316 -0.000001596 -0.000001102 -0.000002636 -0.000002741 -0.000002570 0.000001730 0.000001484 -0.000001872 0.000001437 0.000001423 -0.000001549 0.000001993 0.000002265 -0.000005217 0.000002003 0.000002374 -0.000006588 -0.000003412 -0.000003247 0.000000936 0.000001389 0.000001428 0.000005814 -0.000001210 -0.000001764 0.000002498 0.000004007 0.000004601 -0.000002328 0.000004590 0.000004878 -0.000005338 0.000004746 0.000004809 -0.000003226 -0.000001648 -0.000002291 -0.000004432 -0.000002662 -0.000002885 0.000002896 -0.000002495 -0.000002549 -0.000000127 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ20 PAULAPLA Optimization triflumizole_E CONF63 water EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triflumizole_E CONF63 water 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 19 19 19 16 14 14 14 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 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 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 1.0078250 1.0078250 3 1 1 1 0 2 2 2 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 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF63/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 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7627 1.353 1.3592 1.3586 1.418 1.4415 1.4104 1.3939 1.3794 1.2733 1.4001 1.3094 1.3921 1.5229 1.0927 1.0924 1.5168 1.0964 1.0977 1.4085 1.4004 1.5304 1.0949 1.0949 1.3934 1.5034 1.3894 1.0832 1.3882 1.0809 1.3593 1.0755 1.0945 1.0929 1.0945 1.0761 1.3901 1.0825 1.0783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.3419 126.1731 127.3157 106.5098 122.9152 105.5175 116.8529 115.7764 127.3512 112.8493 110.73 107.1168 108.703 109.0021 108.3264 108.6589 109.665 109.0749 110.4028 111.0589 107.9612 120.0072 121.3624 118.4092 111.3936 108.8077 108.9787 110.1062 110.1802 107.2692 120.7689 119.898 119.3307 121.1635 118.9269 119.9092 119.2036 120.4142 120.3821 105.5863 121.7646 132.6418 111.1382 110.8979 111.1539 107.8428 107.814 107.8428 111.711 122.6248 125.6574 106.1992 106.3031 112.6038 106.19 112.4906 112.5387 119.1602 120.1957 120.6439 119.1519 119.5696 121.2783 110.6731 121.5523 127.7739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 -67.4707 54.6383 172.5642 -175.0226 64.2188 -53.8201 -14.1363 164.3732 165.367 -16.1235 179.6314 -1.2385 0.0434 179.1735 -179.3087 -0.2022 0.2731 179.3796 -179.6281 2.0604 -120.007 65.4835 -0.4615 -179.5354 0.4911 -179.2068 -49.5257 -172.7674 69.3491 128.8015 5.5598 -112.3237 -179.2655 -57.7014 58.9629 -58.9631 62.6011 179.2653 60.7581 -177.6778 -61.0135 -176.2352 4.3369 -1.5649 179.0072 175.7064 -4.0354 1.1116 -178.6301 60.135 -179.9134 -59.9514 -60.6712 59.2804 179.2424 -178.793 -58.8414 61.1206 1.0335 -179.0369 -179.5354 0.3942 176.6444 -63.3926 56.5117 -2.7917 117.1713 -122.9244 -0.1335 179.7016 179.6058 -0.5591 179.8085 -0.0184 -0.1211 -179.948 -0.3262 179.3481 -179.3207 0.3536 179.7434 -0.4304 -0.091 179.7352 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00214 0.00224 0.00307 0.00451 0.00461 0.00573 0.00663 0.01031 0.01180 0.01351 0.01724 0.01799 0.01894 0.01985 0.02067 0.02316 0.02559 0.02636 0.02710 0.02783 0.03164 0.03604 0.03834 0.04251 0.04493 0.04523 0.04779 0.05169 0.05335 0.05895 0.05942 0.06217 0.06753 0.07818 0.09842 0.10018 0.10342 0.10546 0.10735 0.11351 0.11398 0.12037 0.12049 0.12085 0.12226 0.12522 0.13780 0.13914 0.14185 0.15486 0.15922 0.16623 0.17667 0.18174 0.18980 0.19484 0.19599 0.20736 0.21410 0.22568 0.22739 0.23351 0.23546 0.23623 0.23868 0.24534 0.25053 0.25865 0.27178 0.28885 0.28907 0.30085 0.31295 0.31700 0.31921 0.32093 0.32294 0.32553 0.32940 0.33174 0.33443 0.33680 0.33803 0.34126 0.34847 0.35080 0.35915 0.36193 0.36452 0.36949 0.37170 0.37730 0.38408 0.38982 0.39297 0.40481 0.42019 0.42735 0.43967 0.45465 0.46484 0.46667 0.47608 0.49613 0.50481 0.51622 0.57751 0.86223 Angle between quadratic step and forces= 71.06 degrees. 1 2 0.00007486 0.00000000 0.00000000 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 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 A65 A66 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 3.33108 2.55672 2.56852 2.56734 2.67958 2.72403 2.66535 2.63410 2.60678 2.40624 2.64589 2.47433 2.63066 2.87780 2.06490 2.06442 2.86627 2.07188 2.07429 2.66168 2.64632 2.89202 2.06915 2.06904 2.63322 2.84100 2.62552 2.04694 2.62339 2.04259 2.56873 2.03246 2.06826 2.06533 2.06832 2.03362 2.62697 2.04560 2.03776 1.97819 2.20214 2.22208 1.85895 2.14528 1.84163 2.03947 2.02068 2.22270 1.96959 1.93260 1.86954 1.89723 1.90245 1.89065 1.89646 1.91402 1.90372 1.92689 1.93834 1.88428 2.09452 2.11817 2.06663 1.94418 1.89905 1.90204 1.92172 1.92301 1.87220 2.10781 2.09261 2.08271 2.11470 2.07567 2.09281 2.08049 2.10163 2.10106 1.84283 2.12519 2.31504 1.93973 1.93553 1.94000 1.88221 1.88171 1.88221 1.94973 2.14021 2.19314 1.85353 1.85534 1.96531 1.85337 1.96333 1.96417 2.07974 2.09781 2.10563 2.07959 2.08688 2.11671 1.93161 2.12149 2.23007 -1.17759 0.95362 3.01181 -3.05472 1.12083 -0.93934 -0.24672 2.86885 2.88620 -0.28141 3.13516 -0.02162 0.00076 3.12717 -3.12953 -0.00353 0.00477 3.13076 -3.13510 0.03596 -2.09452 1.14290 -0.00806 -3.13348 0.00857 -3.12775 -0.86439 -3.01536 1.21037 2.24801 0.09704 -1.96042 -3.12877 -1.00708 1.02910 -1.02910 1.09259 3.12877 1.06043 -3.10106 -1.06489 -3.07588 0.07569 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-0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00005 -0.00006 -0.00006 0.00000 0.00001 0.00001 -0.00005 -0.00008 -0.00010 -0.00013 -0.00003 -0.00004 0.00001 0.00001 0.00001 0.00004 -0.00003 -0.00000 -0.00000 0.00004 -0.00006 -0.00008 0.00004 0.00001 -0.00003 -0.00001 0.00004 0.00005 0.00004 -0.00000 0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 0.00000 0.00001 0.00002 0.00002 -0.00000 0.00001 -0.00002 -0.00000 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00000 -0.00000 -0.00001 -0.00001 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 3.33106 2.55672 2.56854 2.56733 2.67958 2.72403 2.66536 2.63409 2.60677 2.40624 2.64589 2.47433 2.63066 2.87780 2.06490 2.06442 2.86627 2.07188 2.07429 2.66169 2.64633 2.89202 2.06915 2.06904 2.63322 2.84100 2.62552 2.04695 2.62340 2.04259 2.56873 2.03246 2.06826 2.06533 2.06832 2.03362 2.62696 2.04560 2.03776 1.97819 2.20214 2.22207 1.85895 2.14529 1.84163 2.03947 2.02067 2.22270 1.96958 1.93260 1.86955 1.89722 1.90246 1.89066 1.89646 1.91401 1.90372 1.92689 1.93834 1.88428 2.09451 2.11819 2.06663 1.94419 1.89905 1.90203 1.92172 1.92301 1.87220 2.10782 2.09261 2.08271 2.11470 2.07567 2.09281 2.08050 2.10163 2.10106 1.84283 2.12520 2.31504 1.93973 1.93553 1.94000 1.88221 1.88171 1.88221 1.94972 2.14021 2.19313 1.85352 1.85534 1.96531 1.85336 1.96333 1.96417 2.07974 2.09781 2.10563 2.07959 2.08689 2.11670 1.93161 2.12149 2.23007 -1.17763 0.95355 3.01176 -3.05472 1.12084 -0.93933 -0.24677 2.86877 2.88610 -0.28154 3.13513 -0.02165 0.00077 3.12717 -3.12951 -0.00349 0.00474 3.13076 -3.13510 0.03600 -2.09458 1.14283 -0.00802 -3.13348 0.00854 -3.12776 -0.86435 -3.01531 1.21042 2.24801 0.09705 -1.96041 -3.12881 -1.00711 1.02906 -1.02914 1.09256 3.12873 1.06038 -3.10110 -1.06493 -3.07588 0.07570 -0.02730 3.12429 3.06665 -0.07042 0.01938 -3.11769 1.04952 -3.14012 -1.04639 -1.05895 1.03460 3.12833 -3.12057 -1.02702 1.06671 0.01804 -3.12479 -3.13350 0.00687 3.08298 -1.10646 0.98627 -0.04876 2.04498 -2.14548 -0.00232 3.13639 3.13471 -0.00977 3.13824 -0.00033 -0.00212 -3.14069 -0.00568 3.13021 -3.12972 0.00616 3.13712 -0.00751 -0.00158 3.13698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000361 0.000075 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.275981e-10 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 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7627 1.353 1.3592 1.3586 1.418 1.4415 1.4104 1.3939 1.3794 1.2733 1.4001 1.3094 1.3921 1.5229 1.0927 1.0924 1.5168 1.0964 1.0977 1.4085 1.4004 1.5304 1.0949 1.0949 1.3934 1.5034 1.3894 1.0832 1.3882 1.0809 1.3593 1.0755 1.0945 1.0929 1.0945 1.0761 1.3901 1.0825 1.0783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.3419 126.1731 127.3157 106.5098 122.9152 105.5175 116.8529 115.7764 127.3512 112.8493 110.73 107.1168 108.703 109.0021 108.3264 108.6589 109.665 109.0749 110.4028 111.0589 107.9612 120.0072 121.3624 118.4092 111.3936 108.8077 108.9787 110.1062 110.1802 107.2692 120.7689 119.898 119.3307 121.1635 118.9269 119.9092 119.2036 120.4142 120.3821 105.5863 121.7646 132.6418 111.1382 110.8979 111.1539 107.8428 107.814 107.8428 111.711 122.6248 125.6574 106.1992 106.3031 112.6038 106.19 112.4906 112.5387 119.1602 120.1957 120.6439 119.1519 119.5696 121.2783 110.6731 121.5523 127.7739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 -67.4707 54.6383 172.5642 -175.0226 64.2188 -53.8201 -14.1363 164.3732 165.367 -16.1235 179.6314 -1.2385 0.0434 179.1735 -179.3087 -0.2022 0.2731 179.3796 -179.6281 2.0604 -120.007 65.4835 -0.4615 -179.5354 0.4911 -179.2068 -49.5257 -172.7674 69.3491 128.8015 5.5598 -112.3237 -179.2655 -57.7014 58.9629 -58.9631 62.6011 179.2653 60.7581 -177.6778 -61.0135 -176.2352 4.3369 -1.5649 179.0072 175.7064 -4.0354 1.1116 -178.6301 60.135 -179.9134 -59.9514 -60.6712 59.2804 179.2424 -178.793 -58.8414 61.1206 1.0335 -179.0369 -179.5354 0.3942 176.6444 -63.3926 56.5117 -2.7917 117.1713 -122.9244 -0.1335 179.7016 179.6058 -0.5591 179.8085 -0.0184 -0.1211 -179.948 -0.3262 179.3481 -179.3207 0.3536 179.7434 -0.4304 -0.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 627 A 604 A 604 965 627 89 89 2143.5325494555 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 -0.0410057717 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.179320 0.000000 6.067902 2.168868 0.000000 6.122645 2.169842 2.173227 0.000000 7.704738 6.141547 5.695548 4.176182 0.000000 8.128660 5.925546 4.495888 4.065649 2.895701 0.000000 5.952096 4.202187 2.942744 2.902885 3.534033 2.287615 0.000000 10.339668 7.900248 6.356113 5.943888 4.134053 2.225671 4.488277 0.000000 6.772866 5.083058 3.965559 3.370887 2.450875 1.410444 1.273326 3.585957 0.000000 6.726384 5.722802 5.098184 3.990512 1.417972 2.485271 2.508664 4.227589 1.522868 0.000000 7.535506 5.277688 5.171490 3.291608 1.441496 3.493344 3.748142 4.836709 2.992757 2.389204 0.000000 4.554144 3.677551 3.020325 2.967658 4.083254 3.613680 1.400147 5.832591 2.349331 2.958604 4.154536 0.000000 8.825476 6.365411 6.407438 4.415627 2.403642 4.582792 5.212983 5.386915 4.377813 3.698766 1.516763 5.665590 0.000000 4.019998 2.377873 2.381381 2.381537 4.848522 4.594060 2.432453 6.793993 3.428500 3.990164 4.502402 1.408502 5.920709 0.000000 4.021028 4.789508 4.314792 4.290263 4.569989 4.379827 2.441799 6.507016 3.077194 3.259933 4.928336 1.400375 6.420205 2.412832 0.000000 2.723696 2.706872 3.430474 3.468970 5.841249 5.909388 3.709724 8.127178 4.657425 4.965391 5.469059 2.435912 6.825689 1.393442 2.788014 0.000000 8.750555 5.942739 4.187215 4.237434 4.137527 1.393904 2.822097 2.263123 2.500624 3.808153 4.440314 4.214516 5.421865 4.980622 5.163102 6.356933 0.000000 9.082412 6.078096 6.469534 4.370297 3.770917 5.606530 5.959360 6.467324 5.367256 4.902486 2.517166 6.289121 1.530393 6.206795 7.193853 7.012937 6.209110 0.000000 9.241493 7.199945 5.845144 5.224364 2.961411 1.379449 3.587295 1.309358 2.500229 2.941993 3.848406 4.830370 4.597202 5.871695 5.409465 7.145079 2.222318 5.809424 0.000000 5.219097 1.352960 1.359205 1.358579 5.079016 4.613857 2.861130 6.644704 3.767138 4.543560 4.412603 2.520926 5.665381 1.503393 3.794954 2.500847 4.688429 5.674338 5.915416 0.000000 2.730963 4.967468 4.972633 4.982041 5.614655 5.741803 3.713357 7.885635 4.403447 4.400350 5.829790 2.430031 7.269093 2.790012 1.389367 2.421485 6.497805 7.907458 6.767613 4.293351 0.000000 1.762732 4.094958 4.601647 4.635192 6.160495 6.374885 4.189555 8.589620 5.033849 5.120427 6.050231 2.791426 7.436395 2.399284 2.396866 1.388240 6.991861 7.811119 7.514575 3.774009 1.390130 0.000000 10.065538 7.205098 5.461441 5.413935 4.706305 2.192920 4.114833 1.392088 3.564912 4.624573 5.126788 5.514316 5.829971 6.322609 6.372625 7.699245 1.359313 6.679489 2.151189 5.987693 7.736978 8.303452 0.000000 5.751425 5.275774 4.996056 3.828128 2.074010 3.387588 2.647741 5.285170 2.140165 1.092699 2.622100 2.536489 3.993698 3.430604 2.652500 4.181916 4.605481 5.021846 4.013871 4.217236 3.573551 4.226804 5.567009 0.000000 7.182931 6.709896 5.964002 5.044232 2.028774 2.822124 3.148660 4.221938 2.143816 1.092446 3.304735 3.604323 4.424602 4.803776 3.553831 5.697075 4.198574 5.762991 2.924922 5.500428 4.689525 5.634511 4.834087 1.771471 0.000000 7.571429 4.648944 4.314749 2.521046 2.084152 3.012365 3.260885 4.438937 2.680878 2.686895 1.096392 3.860494 2.159195 4.104079 4.885360 5.232924 3.685457 2.759435 3.609721 3.731427 5.870073 6.001567 4.456669 3.019787 3.685418 0.000000 6.657851 4.789993 5.064142 3.096401 2.077734 4.167791 3.819444 5.774872 3.326105 2.599203 1.097668 3.839056 2.168396 3.997215 4.517227 4.751361 5.129669 2.784204 4.705231 4.070178 5.203275 5.291041 5.982819 2.350661 3.557632 1.774595 0.000000 9.665243 6.997507 6.750490 4.925950 2.619179 4.366280 5.461641 4.723049 4.501313 3.978178 2.137834 6.147179 1.094949 6.529154 6.937176 7.561573 5.106733 2.166356 4.125036 6.199853 7.921113 8.186448 5.269344 4.526262 4.574228 2.494284 3.061353 0.000000 8.976277 7.084131 7.248300 5.236465 2.631870 5.239824 5.820718 6.004071 4.924412 3.937962 2.139982 6.142756 1.094891 6.465638 6.697624 7.240409 6.233493 2.167251 5.123309 6.405463 7.454524 7.689796 6.614118 4.128101 4.495501 3.056308 2.496768 1.763372 0.000000 4.876668 5.760309 5.042268 5.007062 4.469643 4.152454 2.665590 6.107004 2.984742 3.065399 5.132368 2.145174 6.586985 3.393089 1.083197 3.871174 5.046045 7.550417 4.998058 4.662704 2.145805 3.380881 6.123805 2.683854 3.024650 5.168770 4.879317 6.989600 6.796756 0.000000 2.858775 2.342279 3.652790 3.712473 6.592047 6.727117 4.582562 8.916037 5.535753 5.855936 6.024753 3.416354 7.272103 2.152903 3.868889 1.080892 7.070486 7.238809 7.983402 2.703717 3.399198 2.147876 8.412941 5.072197 6.658638 5.741651 5.254707 8.056686 7.717213 4.952055 0.000000 8.311946 5.231977 3.306482 3.793771 4.722370 2.162906 2.628862 3.322063 2.801644 4.263933 4.803370 3.912028 5.883688 4.469035 4.994600 5.835193 1.075529 6.477691 3.245977 4.031472 6.243887 6.583514 2.232762 4.867732 4.787145 3.920636 5.336338 5.702449 6.755700 5.054242 6.467587 0.000000 9.155618 5.574925 5.848793 3.863792 4.099036 5.364481 5.716235 6.208264 5.248947 5.100737 2.782628 6.149727 2.179001 5.971175 7.216070 6.874895 5.734614 1.094478 5.692489 5.204149 7.987089 7.820130 6.214345 5.287480 6.034827 2.573863 3.150884 2.523468 3.082010 7.627414 7.044742 5.894883 0.000000 10.088286 7.084537 7.501245 5.425369 4.572212 6.465214 7.001354 7.063052 6.339883 5.813426 3.469749 7.368727 2.174820 7.297601 8.245344 8.079931 7.040498 1.092925 6.504804 6.737518 8.952895 8.862906 7.361783 5.981757 6.591319 3.763734 3.784658 2.510323 2.508664 8.561972 8.273848 7.371353 1.767882 0.000000 8.416636 5.676101 6.412312 4.246934 4.105928 6.096416 6.056763 7.233219 5.613761 5.066861 2.781440 6.139985 2.179220 5.895008 6.980596 6.512175 6.757718 1.094508 6.454011 5.441322 7.517936 7.290883 7.390881 4.946485 5.973575 3.119258 2.599263 3.081602 2.527643 7.446606 6.645436 6.918222 1.768836 1.767905 0.000000 9.289030 7.692258 6.542198 5.696593 2.571211 2.159084 4.047471 2.124921 2.822887 2.687569 3.742245 5.109118 4.381279 6.216381 5.485512 7.391035 3.252617 5.761402 1.076144 6.426016 6.785482 7.621506 3.200215 3.769873 2.402774 3.816449 4.566482 3.939384 4.687129 4.976126 8.268231 4.230174 5.846964 6.397359 6.376155 0.000000 2.875434 6.020417 6.025238 6.037611 6.234019 6.463563 4.586898 8.521360 5.153557 4.991624 6.598201 3.408958 7.998799 3.872490 2.148249 3.402153 7.292234 8.722524 7.376263 5.375812 1.082485 2.153654 8.472221 4.168398 5.078399 6.746325 5.967132 8.648116 8.072107 2.473939 4.292634 7.110143 8.885114 9.738643 8.318995 7.289465 0.000000 10.922651 7.795992 5.962231 6.108924 5.731069 3.248216 5.007753 2.161422 4.586984 5.694130 6.054752 6.399252 6.654785 7.116897 7.303252 8.499459 2.192325 7.384875 3.174150 6.647901 8.652489 9.167867 1.078339 6.619809 5.908798 5.314338 6.926986 6.023781 7.486285 7.079454 9.156761 2.749109 6.820888 8.004107 8.143742 4.184528 9.405279 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295961 0.1396370 0.1337069 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= 604 RedAO= T EigKep= 1.60D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.95D-07 NBFU= 602 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= 619 616 616 618 619 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20847719606 -1580.20847720 1 1.574847156101e+03 -8.002471700838e+03 2.703914118228e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 11759 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 790000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 3.23D+02 8.87D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 4.57D+01 1.08D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 5.08D-01 7.68D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 3.29D-03 6.46D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 9.57D-06 2.73D-04. 103 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.94D-08 1.10D-05. 49 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.91D-11 4.40D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 4.07D-14 2.32D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 6.43D-17 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.30D-14 Solved reduced A of dimension 726 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 312.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 416.247 -34.233 239.014 12.625 11.932 282.265 416.995 -35.354 248.295 7.902 14.154 305.250 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT90806.100S Sun Dec 12 16:18:45 2021 -1.41863389e+00 2.89982731e-01 -1.44790783e+00 4.16247491e+02 -3.42331916e+01 2.39013879e+02 1.26253258e+01 1.19320040e+01 2.82264535e+02 -5.0220 0.0004 0.0007 0.0009 5.6923 10.2518 19.6907 30.1681 41.3420 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 19.5220 30.0987 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0.000004590 0.000004878 -0.000005338 0.000004746 0.000004810 -0.000003226 -0.000001648 -0.000002295 -0.000004433 -0.000002662 -0.000002885 0.000002896 -0.000002489 -0.000002556 -0.000000128 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 12-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF63/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triflumizole_E CONF63 water 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 19 19 19 16 14 14 14 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 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 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 1.0078250 1.0078250 3 1 1 1 0 2 2 2 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 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 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 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 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 627 A 604 A 604 965 627 89 89 2143.5325494555 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 -0.0410057717 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.179320 0.000000 6.067902 2.168868 0.000000 6.122645 2.169842 2.173227 0.000000 7.704738 6.141547 5.695548 4.176182 0.000000 8.128660 5.925546 4.495888 4.065649 2.895701 0.000000 5.952096 4.202187 2.942744 2.902885 3.534033 2.287615 0.000000 10.339668 7.900248 6.356113 5.943888 4.134053 2.225671 4.488277 0.000000 6.772866 5.083058 3.965559 3.370887 2.450875 1.410444 1.273326 3.585957 0.000000 6.726384 5.722802 5.098184 3.990512 1.417972 2.485271 2.508664 4.227589 1.522868 0.000000 7.535506 5.277688 5.171490 3.291608 1.441496 3.493344 3.748142 4.836709 2.992757 2.389204 0.000000 4.554144 3.677551 3.020325 2.967658 4.083254 3.613680 1.400147 5.832591 2.349331 2.958604 4.154536 0.000000 8.825476 6.365411 6.407438 4.415627 2.403642 4.582792 5.212983 5.386915 4.377813 3.698766 1.516763 5.665590 0.000000 4.019998 2.377873 2.381381 2.381537 4.848522 4.594060 2.432453 6.793993 3.428500 3.990164 4.502402 1.408502 5.920709 0.000000 4.021028 4.789508 4.314792 4.290263 4.569989 4.379827 2.441799 6.507016 3.077194 3.259933 4.928336 1.400375 6.420205 2.412832 0.000000 2.723696 2.706872 3.430474 3.468970 5.841249 5.909388 3.709724 8.127178 4.657425 4.965391 5.469059 2.435912 6.825689 1.393442 2.788014 0.000000 8.750555 5.942739 4.187215 4.237434 4.137527 1.393904 2.822097 2.263123 2.500624 3.808153 4.440314 4.214516 5.421865 4.980622 5.163102 6.356933 0.000000 9.082412 6.078096 6.469534 4.370297 3.770917 5.606530 5.959360 6.467324 5.367256 4.902486 2.517166 6.289121 1.530393 6.206795 7.193853 7.012937 6.209110 0.000000 9.241493 7.199945 5.845144 5.224364 2.961411 1.379449 3.587295 1.309358 2.500229 2.941993 3.848406 4.830370 4.597202 5.871695 5.409465 7.145079 2.222318 5.809424 0.000000 5.219097 1.352960 1.359205 1.358579 5.079016 4.613857 2.861130 6.644704 3.767138 4.543560 4.412603 2.520926 5.665381 1.503393 3.794954 2.500847 4.688429 5.674338 5.915416 0.000000 2.730963 4.967468 4.972633 4.982041 5.614655 5.741803 3.713357 7.885635 4.403447 4.400350 5.829790 2.430031 7.269093 2.790012 1.389367 2.421485 6.497805 7.907458 6.767613 4.293351 0.000000 1.762732 4.094958 4.601647 4.635192 6.160495 6.374885 4.189555 8.589620 5.033849 5.120427 6.050231 2.791426 7.436395 2.399284 2.396866 1.388240 6.991861 7.811119 7.514575 3.774009 1.390130 0.000000 10.065538 7.205098 5.461441 5.413935 4.706305 2.192920 4.114833 1.392088 3.564912 4.624573 5.126788 5.514316 5.829971 6.322609 6.372625 7.699245 1.359313 6.679489 2.151189 5.987693 7.736978 8.303452 0.000000 5.751425 5.275774 4.996056 3.828128 2.074010 3.387588 2.647741 5.285170 2.140165 1.092699 2.622100 2.536489 3.993698 3.430604 2.652500 4.181916 4.605481 5.021846 4.013871 4.217236 3.573551 4.226804 5.567009 0.000000 7.182931 6.709896 5.964002 5.044232 2.028774 2.822124 3.148660 4.221938 2.143816 1.092446 3.304735 3.604323 4.424602 4.803776 3.553831 5.697075 4.198574 5.762991 2.924922 5.500428 4.689525 5.634511 4.834087 1.771471 0.000000 7.571429 4.648944 4.314749 2.521046 2.084152 3.012365 3.260885 4.438937 2.680878 2.686895 1.096392 3.860494 2.159195 4.104079 4.885360 5.232924 3.685457 2.759435 3.609721 3.731427 5.870073 6.001567 4.456669 3.019787 3.685418 0.000000 6.657851 4.789993 5.064142 3.096401 2.077734 4.167791 3.819444 5.774872 3.326105 2.599203 1.097668 3.839056 2.168396 3.997215 4.517227 4.751361 5.129669 2.784204 4.705231 4.070178 5.203275 5.291041 5.982819 2.350661 3.557632 1.774595 0.000000 9.665243 6.997507 6.750490 4.925950 2.619179 4.366280 5.461641 4.723049 4.501313 3.978178 2.137834 6.147179 1.094949 6.529154 6.937176 7.561573 5.106733 2.166356 4.125036 6.199853 7.921113 8.186448 5.269344 4.526262 4.574228 2.494284 3.061353 0.000000 8.976277 7.084131 7.248300 5.236465 2.631870 5.239824 5.820718 6.004071 4.924412 3.937962 2.139982 6.142756 1.094891 6.465638 6.697624 7.240409 6.233493 2.167251 5.123309 6.405463 7.454524 7.689796 6.614118 4.128101 4.495501 3.056308 2.496768 1.763372 0.000000 4.876668 5.760309 5.042268 5.007062 4.469643 4.152454 2.665590 6.107004 2.984742 3.065399 5.132368 2.145174 6.586985 3.393089 1.083197 3.871174 5.046045 7.550417 4.998058 4.662704 2.145805 3.380881 6.123805 2.683854 3.024650 5.168770 4.879317 6.989600 6.796756 0.000000 2.858775 2.342279 3.652790 3.712473 6.592047 6.727117 4.582562 8.916037 5.535753 5.855936 6.024753 3.416354 7.272103 2.152903 3.868889 1.080892 7.070486 7.238809 7.983402 2.703717 3.399198 2.147876 8.412941 5.072197 6.658638 5.741651 5.254707 8.056686 7.717213 4.952055 0.000000 8.311946 5.231977 3.306482 3.793771 4.722370 2.162906 2.628862 3.322063 2.801644 4.263933 4.803370 3.912028 5.883688 4.469035 4.994600 5.835193 1.075529 6.477691 3.245977 4.031472 6.243887 6.583514 2.232762 4.867732 4.787145 3.920636 5.336338 5.702449 6.755700 5.054242 6.467587 0.000000 9.155618 5.574925 5.848793 3.863792 4.099036 5.364481 5.716235 6.208264 5.248947 5.100737 2.782628 6.149727 2.179001 5.971175 7.216070 6.874895 5.734614 1.094478 5.692489 5.204149 7.987089 7.820130 6.214345 5.287480 6.034827 2.573863 3.150884 2.523468 3.082010 7.627414 7.044742 5.894883 0.000000 10.088286 7.084537 7.501245 5.425369 4.572212 6.465214 7.001354 7.063052 6.339883 5.813426 3.469749 7.368727 2.174820 7.297601 8.245344 8.079931 7.040498 1.092925 6.504804 6.737518 8.952895 8.862906 7.361783 5.981757 6.591319 3.763734 3.784658 2.510323 2.508664 8.561972 8.273848 7.371353 1.767882 0.000000 8.416636 5.676101 6.412312 4.246934 4.105928 6.096416 6.056763 7.233219 5.613761 5.066861 2.781440 6.139985 2.179220 5.895008 6.980596 6.512175 6.757718 1.094508 6.454011 5.441322 7.517936 7.290883 7.390881 4.946485 5.973575 3.119258 2.599263 3.081602 2.527643 7.446606 6.645436 6.918222 1.768836 1.767905 0.000000 9.289030 7.692258 6.542198 5.696593 2.571211 2.159084 4.047471 2.124921 2.822887 2.687569 3.742245 5.109118 4.381279 6.216381 5.485512 7.391035 3.252617 5.761402 1.076144 6.426016 6.785482 7.621506 3.200215 3.769873 2.402774 3.816449 4.566482 3.939384 4.687129 4.976126 8.268231 4.230174 5.846964 6.397359 6.376155 0.000000 2.875434 6.020417 6.025238 6.037611 6.234019 6.463563 4.586898 8.521360 5.153557 4.991624 6.598201 3.408958 7.998799 3.872490 2.148249 3.402153 7.292234 8.722524 7.376263 5.375812 1.082485 2.153654 8.472221 4.168398 5.078399 6.746325 5.967132 8.648116 8.072107 2.473939 4.292634 7.110143 8.885114 9.738643 8.318995 7.289465 0.000000 10.922651 7.795992 5.962231 6.108924 5.731069 3.248216 5.007753 2.161422 4.586984 5.694130 6.054752 6.399252 6.654785 7.116897 7.303252 8.499459 2.192325 7.384875 3.174150 6.647901 8.652489 9.167867 1.078339 6.619809 5.908798 5.314338 6.926986 6.023781 7.486285 7.079454 9.156761 2.749109 6.820888 8.004107 8.143742 4.184528 9.405279 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295961 0.1396370 0.1337069 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= 604 RedAO= T EigKep= 1.60D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.95D-07 NBFU= 602 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= 619 616 616 618 619 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20847719612 -1580.20847720 1 1.574847154737e+03 -8.002471699755e+03 2.703914118508e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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. PT920.200S Sun Dec 12 16:19:27 2021 GINC-DEPAZ20 PAULAPLA 12-Dec-2021 0 Wavefunction triflumizole_E CONF63 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2084772 RMSD=4.708e-09 Dipole=-1.3269269,1.5458767,-0.2063423 Quadrupole=-17.6552409,8.2960409,9.3592,0.0715485,10.3900745,-3.8679744 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.2042295099 1.3985138469 -0.0248497615 0 -1.8568548462 -1.8008729856 2.2955721734 0 -0.7827891301 -2.703458767 0.6415732907 0 0.1112151494 -1.0647061134 1.7543012402 0 2.4818664606 1.927287143 0.060640391 0 2.5597397139 -0.542495143 -1.4490600557 0 0.2988799573 -0.5959631906 -1.1043356675 0 4.6790183188 -0.8714811865 -2.044072403 0 1.3512775272 0.1195238187 -1.1478914085 0 1.4646054079 1.6136479537 -0.876086047 0 2.1964967647 1.4563265604 1.3928084251 0 -0.9680411573 -0.0694860629 -0.8247943506 0 3.2842707859 1.9523042477 2.3262563055 0 -1.6913621388 -0.5300540561 0.2925965272 0 -1.5916852168 0.8312023232 -1.6970776503 0 -2.9844846124 -0.074631149 0.5418060257 0 2.7690546387 -1.9205011526 -1.4330727749 0 3.0515536563 1.4710515107 3.760251507 0 3.7568495418 0.0315298431 -1.8236309153 0 -1.0623036211 -1.5147819763 1.2385290168 0 -2.8841591985 1.2829152912 -1.4608407842 0 -3.5664438199 0.8271994514 -0.3386677559 0 4.067566387 -2.0968984942 -1.794297965 0 0.4950422795 1.9817010824 -0.5318840746 0 1.7158246293 2.1265528497 -1.8073519967 0 2.1597460533 0.3605583567 1.3967867437 0 1.2114025467 1.8291713219 1.7017604313 0 4.2526573304 1.5943306464 1.9615709433 0 3.3092262057 3.0464471854 2.2944030934 0 -1.0512401015 1.1734562842 -2.5712035626 0 -3.5285737675 -0.4200886838 1.4095345744 0 1.9894071696 -2.6084599716 -1.1580721231 0 3.0450357493 0.3778910252 3.8135475021 0 3.8387059728 1.8340941672 4.4258919283 0 2.0929452685 1.8308655905 4.1469697305 0 3.8825840434 1.0951463497 -1.9284946581 0 -3.3494380698 1.9829331822 -2.142943801 0 4.6069724942 -3.0259983242 -1.8871894922 Gaussian 16 12-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF63/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 triflumizole_E CONF63 water 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 19 19 19 16 14 14 14 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 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 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 1.0078250 1.0078250 3 1 1 1 0 2 2 2 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 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 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 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 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 627 A 604 A 604 965 627 89 89 2143.5325494555 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 -0.0410057717 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.179320 0.000000 6.067902 2.168868 0.000000 6.122645 2.169842 2.173227 0.000000 7.704738 6.141547 5.695548 4.176182 0.000000 8.128660 5.925546 4.495888 4.065649 2.895701 0.000000 5.952096 4.202187 2.942744 2.902885 3.534033 2.287615 0.000000 10.339668 7.900248 6.356113 5.943888 4.134053 2.225671 4.488277 0.000000 6.772866 5.083058 3.965559 3.370887 2.450875 1.410444 1.273326 3.585957 0.000000 6.726384 5.722802 5.098184 3.990512 1.417972 2.485271 2.508664 4.227589 1.522868 0.000000 7.535506 5.277688 5.171490 3.291608 1.441496 3.493344 3.748142 4.836709 2.992757 2.389204 0.000000 4.554144 3.677551 3.020325 2.967658 4.083254 3.613680 1.400147 5.832591 2.349331 2.958604 4.154536 0.000000 8.825476 6.365411 6.407438 4.415627 2.403642 4.582792 5.212983 5.386915 4.377813 3.698766 1.516763 5.665590 0.000000 4.019998 2.377873 2.381381 2.381537 4.848522 4.594060 2.432453 6.793993 3.428500 3.990164 4.502402 1.408502 5.920709 0.000000 4.021028 4.789508 4.314792 4.290263 4.569989 4.379827 2.441799 6.507016 3.077194 3.259933 4.928336 1.400375 6.420205 2.412832 0.000000 2.723696 2.706872 3.430474 3.468970 5.841249 5.909388 3.709724 8.127178 4.657425 4.965391 5.469059 2.435912 6.825689 1.393442 2.788014 0.000000 8.750555 5.942739 4.187215 4.237434 4.137527 1.393904 2.822097 2.263123 2.500624 3.808153 4.440314 4.214516 5.421865 4.980622 5.163102 6.356933 0.000000 9.082412 6.078096 6.469534 4.370297 3.770917 5.606530 5.959360 6.467324 5.367256 4.902486 2.517166 6.289121 1.530393 6.206795 7.193853 7.012937 6.209110 0.000000 9.241493 7.199945 5.845144 5.224364 2.961411 1.379449 3.587295 1.309358 2.500229 2.941993 3.848406 4.830370 4.597202 5.871695 5.409465 7.145079 2.222318 5.809424 0.000000 5.219097 1.352960 1.359205 1.358579 5.079016 4.613857 2.861130 6.644704 3.767138 4.543560 4.412603 2.520926 5.665381 1.503393 3.794954 2.500847 4.688429 5.674338 5.915416 0.000000 2.730963 4.967468 4.972633 4.982041 5.614655 5.741803 3.713357 7.885635 4.403447 4.400350 5.829790 2.430031 7.269093 2.790012 1.389367 2.421485 6.497805 7.907458 6.767613 4.293351 0.000000 1.762732 4.094958 4.601647 4.635192 6.160495 6.374885 4.189555 8.589620 5.033849 5.120427 6.050231 2.791426 7.436395 2.399284 2.396866 1.388240 6.991861 7.811119 7.514575 3.774009 1.390130 0.000000 10.065538 7.205098 5.461441 5.413935 4.706305 2.192920 4.114833 1.392088 3.564912 4.624573 5.126788 5.514316 5.829971 6.322609 6.372625 7.699245 1.359313 6.679489 2.151189 5.987693 7.736978 8.303452 0.000000 5.751425 5.275774 4.996056 3.828128 2.074010 3.387588 2.647741 5.285170 2.140165 1.092699 2.622100 2.536489 3.993698 3.430604 2.652500 4.181916 4.605481 5.021846 4.013871 4.217236 3.573551 4.226804 5.567009 0.000000 7.182931 6.709896 5.964002 5.044232 2.028774 2.822124 3.148660 4.221938 2.143816 1.092446 3.304735 3.604323 4.424602 4.803776 3.553831 5.697075 4.198574 5.762991 2.924922 5.500428 4.689525 5.634511 4.834087 1.771471 0.000000 7.571429 4.648944 4.314749 2.521046 2.084152 3.012365 3.260885 4.438937 2.680878 2.686895 1.096392 3.860494 2.159195 4.104079 4.885360 5.232924 3.685457 2.759435 3.609721 3.731427 5.870073 6.001567 4.456669 3.019787 3.685418 0.000000 6.657851 4.789993 5.064142 3.096401 2.077734 4.167791 3.819444 5.774872 3.326105 2.599203 1.097668 3.839056 2.168396 3.997215 4.517227 4.751361 5.129669 2.784204 4.705231 4.070178 5.203275 5.291041 5.982819 2.350661 3.557632 1.774595 0.000000 9.665243 6.997507 6.750490 4.925950 2.619179 4.366280 5.461641 4.723049 4.501313 3.978178 2.137834 6.147179 1.094949 6.529154 6.937176 7.561573 5.106733 2.166356 4.125036 6.199853 7.921113 8.186448 5.269344 4.526262 4.574228 2.494284 3.061353 0.000000 8.976277 7.084131 7.248300 5.236465 2.631870 5.239824 5.820718 6.004071 4.924412 3.937962 2.139982 6.142756 1.094891 6.465638 6.697624 7.240409 6.233493 2.167251 5.123309 6.405463 7.454524 7.689796 6.614118 4.128101 4.495501 3.056308 2.496768 1.763372 0.000000 4.876668 5.760309 5.042268 5.007062 4.469643 4.152454 2.665590 6.107004 2.984742 3.065399 5.132368 2.145174 6.586985 3.393089 1.083197 3.871174 5.046045 7.550417 4.998058 4.662704 2.145805 3.380881 6.123805 2.683854 3.024650 5.168770 4.879317 6.989600 6.796756 0.000000 2.858775 2.342279 3.652790 3.712473 6.592047 6.727117 4.582562 8.916037 5.535753 5.855936 6.024753 3.416354 7.272103 2.152903 3.868889 1.080892 7.070486 7.238809 7.983402 2.703717 3.399198 2.147876 8.412941 5.072197 6.658638 5.741651 5.254707 8.056686 7.717213 4.952055 0.000000 8.311946 5.231977 3.306482 3.793771 4.722370 2.162906 2.628862 3.322063 2.801644 4.263933 4.803370 3.912028 5.883688 4.469035 4.994600 5.835193 1.075529 6.477691 3.245977 4.031472 6.243887 6.583514 2.232762 4.867732 4.787145 3.920636 5.336338 5.702449 6.755700 5.054242 6.467587 0.000000 9.155618 5.574925 5.848793 3.863792 4.099036 5.364481 5.716235 6.208264 5.248947 5.100737 2.782628 6.149727 2.179001 5.971175 7.216070 6.874895 5.734614 1.094478 5.692489 5.204149 7.987089 7.820130 6.214345 5.287480 6.034827 2.573863 3.150884 2.523468 3.082010 7.627414 7.044742 5.894883 0.000000 10.088286 7.084537 7.501245 5.425369 4.572212 6.465214 7.001354 7.063052 6.339883 5.813426 3.469749 7.368727 2.174820 7.297601 8.245344 8.079931 7.040498 1.092925 6.504804 6.737518 8.952895 8.862906 7.361783 5.981757 6.591319 3.763734 3.784658 2.510323 2.508664 8.561972 8.273848 7.371353 1.767882 0.000000 8.416636 5.676101 6.412312 4.246934 4.105928 6.096416 6.056763 7.233219 5.613761 5.066861 2.781440 6.139985 2.179220 5.895008 6.980596 6.512175 6.757718 1.094508 6.454011 5.441322 7.517936 7.290883 7.390881 4.946485 5.973575 3.119258 2.599263 3.081602 2.527643 7.446606 6.645436 6.918222 1.768836 1.767905 0.000000 9.289030 7.692258 6.542198 5.696593 2.571211 2.159084 4.047471 2.124921 2.822887 2.687569 3.742245 5.109118 4.381279 6.216381 5.485512 7.391035 3.252617 5.761402 1.076144 6.426016 6.785482 7.621506 3.200215 3.769873 2.402774 3.816449 4.566482 3.939384 4.687129 4.976126 8.268231 4.230174 5.846964 6.397359 6.376155 0.000000 2.875434 6.020417 6.025238 6.037611 6.234019 6.463563 4.586898 8.521360 5.153557 4.991624 6.598201 3.408958 7.998799 3.872490 2.148249 3.402153 7.292234 8.722524 7.376263 5.375812 1.082485 2.153654 8.472221 4.168398 5.078399 6.746325 5.967132 8.648116 8.072107 2.473939 4.292634 7.110143 8.885114 9.738643 8.318995 7.289465 0.000000 10.922651 7.795992 5.962231 6.108924 5.731069 3.248216 5.007753 2.161422 4.586984 5.694130 6.054752 6.399252 6.654785 7.116897 7.303252 8.499459 2.192325 7.384875 3.174150 6.647901 8.652489 9.167867 1.078339 6.619809 5.908798 5.314338 6.926986 6.023781 7.486285 7.079454 9.156761 2.749109 6.820888 8.004107 8.143742 4.184528 9.405279 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295961 0.1396370 0.1337069 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= 604 RedAO= T EigKep= 1.60D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.95D-07 NBFU= 602 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= 619 616 616 618 619 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20847719612 -1580.20847720 1 1.574847154737e+03 -8.002471699755e+03 2.703914118508e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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 3.9520 313.72 0.1844 0.000 89 90 0.67751 -1580.06324340 2 Singlet-A 4.3483 285.13 0.0288 0.000 88 90 0.69335 3 Singlet-A 4.6237 268.15 0.0221 0.000 86 90 0.19639 86 92 -0.13541 89 91 0.64138 4 Singlet-A 5.0077 247.59 0.2493 0.000 87 90 0.66555 89 90 0.10710 89 92 -0.13540 5 Singlet-A 5.1139 242.44 0.0307 0.000 88 91 0.68072 89 91 -0.12989 6 Singlet-A 5.2098 237.98 0.2228 0.000 85 90 -0.38985 89 92 0.55705 7 Singlet-A 5.3310 232.57 0.0532 0.000 84 90 0.33371 85 90 -0.32198 86 90 0.45692 89 91 -0.10614 89 92 -0.14929 8 Singlet-A 5.4264 228.48 0.0831 0.000 84 90 0.47251 84 91 0.10974 85 90 -0.10241 86 90 -0.41962 87 91 -0.12416 88 92 0.12605 89 91 0.10378 89 92 -0.11556 9 Singlet-A 5.5028 225.31 0.0594 0.000 85 90 0.10105 86 90 0.13109 88 92 0.67056 10 Singlet-A 5.5403 223.79 0.0377 0.000 84 90 0.33629 85 90 0.41541 86 90 0.13135 86 91 0.17724 87 90 0.14379 88 92 -0.11488 89 92 0.28255 PT33974.600S Sun Dec 12 16:43:10 2021 GINC-DEPAZ20 PAULAPLA 12-Dec-2021 0 Electronic spectrum triflumizole_E CONF63 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2084772 RMSD=5.294e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.2042295099 1.3985138469 -0.0248497615 0 -1.8568548462 -1.8008729856 2.2955721734 0 -0.7827891301 -2.703458767 0.6415732907 0 0.1112151494 -1.0647061134 1.7543012402 0 2.4818664606 1.927287143 0.060640391 0 2.5597397139 -0.542495143 -1.4490600557 0 0.2988799573 -0.5959631906 -1.1043356675 0 4.6790183188 -0.8714811865 -2.044072403 0 1.3512775272 0.1195238187 -1.1478914085 0 1.4646054079 1.6136479537 -0.876086047 0 2.1964967647 1.4563265604 1.3928084251 0 -0.9680411573 -0.0694860629 -0.8247943506 0 3.2842707859 1.9523042477 2.3262563055 0 -1.6913621388 -0.5300540561 0.2925965272 0 -1.5916852168 0.8312023232 -1.6970776503 0 -2.9844846124 -0.074631149 0.5418060257 0 2.7690546387 -1.9205011526 -1.4330727749 0 3.0515536563 1.4710515107 3.760251507 0 3.7568495418 0.0315298431 -1.8236309153 0 -1.0623036211 -1.5147819763 1.2385290168 0 -2.8841591985 1.2829152912 -1.4608407842 0 -3.5664438199 0.8271994514 -0.3386677559 0 4.067566387 -2.0968984942 -1.794297965 0 0.4950422795 1.9817010824 -0.5318840746 0 1.7158246293 2.1265528497 -1.8073519967 0 2.1597460533 0.3605583567 1.3967867437 0 1.2114025467 1.8291713219 1.7017604313 0 4.2526573304 1.5943306464 1.9615709433 0 3.3092262057 3.0464471854 2.2944030934 0 -1.0512401015 1.1734562842 -2.5712035626 0 -3.5285737675 -0.4200886838 1.4095345744 0 1.9894071696 -2.6084599716 -1.1580721231 0 3.0450357493 0.3778910252 3.8135475021 0 3.8387059728 1.8340941672 4.4258919283 0 2.0929452685 1.8308655905 4.1469697305 0 3.8825840434 1.0951463497 -1.9284946581 0 -3.3494380698 1.9829331822 -2.142943801 0 4.6069724942 -3.0259983242 -1.8871894922 Gaussian 16 12-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF63/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triflumizole_E CONF63 water 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 19 19 19 16 14 14 14 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 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 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 1.0078250 1.0078250 3 1 1 1 0 2 2 2 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 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 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 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 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 1178 A 1040 A 1040 1516 1178 89 89 2143.5325494555 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 -0.0410057717 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.179320 0.000000 6.067902 2.168868 0.000000 6.122645 2.169842 2.173227 0.000000 7.704738 6.141547 5.695548 4.176182 0.000000 8.128660 5.925546 4.495888 4.065649 2.895701 0.000000 5.952096 4.202187 2.942744 2.902885 3.534033 2.287615 0.000000 10.339668 7.900248 6.356113 5.943888 4.134053 2.225671 4.488277 0.000000 6.772866 5.083058 3.965559 3.370887 2.450875 1.410444 1.273326 3.585957 0.000000 6.726384 5.722802 5.098184 3.990512 1.417972 2.485271 2.508664 4.227589 1.522868 0.000000 7.535506 5.277688 5.171490 3.291608 1.441496 3.493344 3.748142 4.836709 2.992757 2.389204 0.000000 4.554144 3.677551 3.020325 2.967658 4.083254 3.613680 1.400147 5.832591 2.349331 2.958604 4.154536 0.000000 8.825476 6.365411 6.407438 4.415627 2.403642 4.582792 5.212983 5.386915 4.377813 3.698766 1.516763 5.665590 0.000000 4.019998 2.377873 2.381381 2.381537 4.848522 4.594060 2.432453 6.793993 3.428500 3.990164 4.502402 1.408502 5.920709 0.000000 4.021028 4.789508 4.314792 4.290263 4.569989 4.379827 2.441799 6.507016 3.077194 3.259933 4.928336 1.400375 6.420205 2.412832 0.000000 2.723696 2.706872 3.430474 3.468970 5.841249 5.909388 3.709724 8.127178 4.657425 4.965391 5.469059 2.435912 6.825689 1.393442 2.788014 0.000000 8.750555 5.942739 4.187215 4.237434 4.137527 1.393904 2.822097 2.263123 2.500624 3.808153 4.440314 4.214516 5.421865 4.980622 5.163102 6.356933 0.000000 9.082412 6.078096 6.469534 4.370297 3.770917 5.606530 5.959360 6.467324 5.367256 4.902486 2.517166 6.289121 1.530393 6.206795 7.193853 7.012937 6.209110 0.000000 9.241493 7.199945 5.845144 5.224364 2.961411 1.379449 3.587295 1.309358 2.500229 2.941993 3.848406 4.830370 4.597202 5.871695 5.409465 7.145079 2.222318 5.809424 0.000000 5.219097 1.352960 1.359205 1.358579 5.079016 4.613857 2.861130 6.644704 3.767138 4.543560 4.412603 2.520926 5.665381 1.503393 3.794954 2.500847 4.688429 5.674338 5.915416 0.000000 2.730963 4.967468 4.972633 4.982041 5.614655 5.741803 3.713357 7.885635 4.403447 4.400350 5.829790 2.430031 7.269093 2.790012 1.389367 2.421485 6.497805 7.907458 6.767613 4.293351 0.000000 1.762732 4.094958 4.601647 4.635192 6.160495 6.374885 4.189555 8.589620 5.033849 5.120427 6.050231 2.791426 7.436395 2.399284 2.396866 1.388240 6.991861 7.811119 7.514575 3.774009 1.390130 0.000000 10.065538 7.205098 5.461441 5.413935 4.706305 2.192920 4.114833 1.392088 3.564912 4.624573 5.126788 5.514316 5.829971 6.322609 6.372625 7.699245 1.359313 6.679489 2.151189 5.987693 7.736978 8.303452 0.000000 5.751425 5.275774 4.996056 3.828128 2.074010 3.387588 2.647741 5.285170 2.140165 1.092699 2.622100 2.536489 3.993698 3.430604 2.652500 4.181916 4.605481 5.021846 4.013871 4.217236 3.573551 4.226804 5.567009 0.000000 7.182931 6.709896 5.964002 5.044232 2.028774 2.822124 3.148660 4.221938 2.143816 1.092446 3.304735 3.604323 4.424602 4.803776 3.553831 5.697075 4.198574 5.762991 2.924922 5.500428 4.689525 5.634511 4.834087 1.771471 0.000000 7.571429 4.648944 4.314749 2.521046 2.084152 3.012365 3.260885 4.438937 2.680878 2.686895 1.096392 3.860494 2.159195 4.104079 4.885360 5.232924 3.685457 2.759435 3.609721 3.731427 5.870073 6.001567 4.456669 3.019787 3.685418 0.000000 6.657851 4.789993 5.064142 3.096401 2.077734 4.167791 3.819444 5.774872 3.326105 2.599203 1.097668 3.839056 2.168396 3.997215 4.517227 4.751361 5.129669 2.784204 4.705231 4.070178 5.203275 5.291041 5.982819 2.350661 3.557632 1.774595 0.000000 9.665243 6.997507 6.750490 4.925950 2.619179 4.366280 5.461641 4.723049 4.501313 3.978178 2.137834 6.147179 1.094949 6.529154 6.937176 7.561573 5.106733 2.166356 4.125036 6.199853 7.921113 8.186448 5.269344 4.526262 4.574228 2.494284 3.061353 0.000000 8.976277 7.084131 7.248300 5.236465 2.631870 5.239824 5.820718 6.004071 4.924412 3.937962 2.139982 6.142756 1.094891 6.465638 6.697624 7.240409 6.233493 2.167251 5.123309 6.405463 7.454524 7.689796 6.614118 4.128101 4.495501 3.056308 2.496768 1.763372 0.000000 4.876668 5.760309 5.042268 5.007062 4.469643 4.152454 2.665590 6.107004 2.984742 3.065399 5.132368 2.145174 6.586985 3.393089 1.083197 3.871174 5.046045 7.550417 4.998058 4.662704 2.145805 3.380881 6.123805 2.683854 3.024650 5.168770 4.879317 6.989600 6.796756 0.000000 2.858775 2.342279 3.652790 3.712473 6.592047 6.727117 4.582562 8.916037 5.535753 5.855936 6.024753 3.416354 7.272103 2.152903 3.868889 1.080892 7.070486 7.238809 7.983402 2.703717 3.399198 2.147876 8.412941 5.072197 6.658638 5.741651 5.254707 8.056686 7.717213 4.952055 0.000000 8.311946 5.231977 3.306482 3.793771 4.722370 2.162906 2.628862 3.322063 2.801644 4.263933 4.803370 3.912028 5.883688 4.469035 4.994600 5.835193 1.075529 6.477691 3.245977 4.031472 6.243887 6.583514 2.232762 4.867732 4.787145 3.920636 5.336338 5.702449 6.755700 5.054242 6.467587 0.000000 9.155618 5.574925 5.848793 3.863792 4.099036 5.364481 5.716235 6.208264 5.248947 5.100737 2.782628 6.149727 2.179001 5.971175 7.216070 6.874895 5.734614 1.094478 5.692489 5.204149 7.987089 7.820130 6.214345 5.287480 6.034827 2.573863 3.150884 2.523468 3.082010 7.627414 7.044742 5.894883 0.000000 10.088286 7.084537 7.501245 5.425369 4.572212 6.465214 7.001354 7.063052 6.339883 5.813426 3.469749 7.368727 2.174820 7.297601 8.245344 8.079931 7.040498 1.092925 6.504804 6.737518 8.952895 8.862906 7.361783 5.981757 6.591319 3.763734 3.784658 2.510323 2.508664 8.561972 8.273848 7.371353 1.767882 0.000000 8.416636 5.676101 6.412312 4.246934 4.105928 6.096416 6.056763 7.233219 5.613761 5.066861 2.781440 6.139985 2.179220 5.895008 6.980596 6.512175 6.757718 1.094508 6.454011 5.441322 7.517936 7.290883 7.390881 4.946485 5.973575 3.119258 2.599263 3.081602 2.527643 7.446606 6.645436 6.918222 1.768836 1.767905 0.000000 9.289030 7.692258 6.542198 5.696593 2.571211 2.159084 4.047471 2.124921 2.822887 2.687569 3.742245 5.109118 4.381279 6.216381 5.485512 7.391035 3.252617 5.761402 1.076144 6.426016 6.785482 7.621506 3.200215 3.769873 2.402774 3.816449 4.566482 3.939384 4.687129 4.976126 8.268231 4.230174 5.846964 6.397359 6.376155 0.000000 2.875434 6.020417 6.025238 6.037611 6.234019 6.463563 4.586898 8.521360 5.153557 4.991624 6.598201 3.408958 7.998799 3.872490 2.148249 3.402153 7.292234 8.722524 7.376263 5.375812 1.082485 2.153654 8.472221 4.168398 5.078399 6.746325 5.967132 8.648116 8.072107 2.473939 4.292634 7.110143 8.885114 9.738643 8.318995 7.289465 0.000000 10.922651 7.795992 5.962231 6.108924 5.731069 3.248216 5.007753 2.161422 4.586984 5.694130 6.054752 6.399252 6.654785 7.116897 7.303252 8.499459 2.192325 7.384875 3.174150 6.647901 8.652489 9.167867 1.078339 6.619809 5.908798 5.314338 6.926986 6.023781 7.486285 7.079454 9.156761 2.749109 6.820888 8.004107 8.143742 4.184528 9.405279 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295961 0.1396370 0.1337069 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= 1040 RedAO= T EigKep= 1.11D-06 NBF= 1040 NBsUse= 1037 1.00D-06 EigRej= 8.52D-07 NBFU= 1037 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= 1143 1142 1143 1143 1143 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21272395194 -1580.28825319426 -0.075529242315 -1580.28822249099 0.000030703266 -1580.28883672405 -0.000614233061 -1580.28887472163 -0.000037997574 -1580.28887821310 -0.000003491471 -1580.28887937362 -0.000001160525 -1580.28887940836 -0.000000034733 -1580.28887941538 -0.000000007021 -1580.28887941567 -0.000000000294 -1580.28887941569 -0.000000000018 -1580.28887941585 -0.000000000159 -1580.28887941610 -0.000000000251 -1580.28887942 13 1.574464770460e+03 -8.002662541236e+03 2.704406942046e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243918545 LenY= 4242529683 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. PT40037.700S Sun Dec 12 17:11:27 2021 GINC-DEPAZ20 PAULAPLA 12-Dec-2021 0 Single Point triflumizole_E CONF63 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2888794 RMSD=1.434e-09 Dipole=-1.2186742,1.5203587,-0.2083 Quadrupole=-17.5479064,8.3454331,9.2024733,0.480131,10.1759282,-3.7581147 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.2042295099 1.3985138469 -0.0248497615 0 -1.8568548462 -1.8008729856 2.2955721734 0 -0.7827891301 -2.703458767 0.6415732907 0 0.1112151494 -1.0647061134 1.7543012402 0 2.4818664606 1.927287143 0.060640391 0 2.5597397139 -0.542495143 -1.4490600557 0 0.2988799573 -0.5959631906 -1.1043356675 0 4.6790183188 -0.8714811865 -2.044072403 0 1.3512775272 0.1195238187 -1.1478914085 0 1.4646054079 1.6136479537 -0.876086047 0 2.1964967647 1.4563265604 1.3928084251 0 -0.9680411573 -0.0694860629 -0.8247943506 0 3.2842707859 1.9523042477 2.3262563055 0 -1.6913621388 -0.5300540561 0.2925965272 0 -1.5916852168 0.8312023232 -1.6970776503 0 -2.9844846124 -0.074631149 0.5418060257 0 2.7690546387 -1.9205011526 -1.4330727749 0 3.0515536563 1.4710515107 3.760251507 0 3.7568495418 0.0315298431 -1.8236309153 0 -1.0623036211 -1.5147819763 1.2385290168 0 -2.8841591985 1.2829152912 -1.4608407842 0 -3.5664438199 0.8271994514 -0.3386677559 0 4.067566387 -2.0968984942 -1.794297965 0 0.4950422795 1.9817010824 -0.5318840746 0 1.7158246293 2.1265528497 -1.8073519967 0 2.1597460533 0.3605583567 1.3967867437 0 1.2114025467 1.8291713219 1.7017604313 0 4.2526573304 1.5943306464 1.9615709433 0 3.3092262057 3.0464471854 2.2944030934 0 -1.0512401015 1.1734562842 -2.5712035626 0 -3.5285737675 -0.4200886838 1.4095345744 0 1.9894071696 -2.6084599716 -1.1580721231 0 3.0450357493 0.3778910252 3.8135475021 0 3.8387059728 1.8340941672 4.4258919283 0 2.0929452685 1.8308655905 4.1469697305 0 3.8825840434 1.0951463497 -1.9284946581 0 -3.3494380698 1.9829331822 -2.142943801 0 4.6069724942 -3.0259983242 -1.8871894922