Gaussian 16 GINC-DEPAZ19 PAULAPLA Optimization triflumizole_E CONF178 gas EM64L-G16RevC.01 10-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 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-2941264/Gau-29748.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2941264/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF178/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triflumizole_E CONF178 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 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 1.7253 1.3354 1.3428 1.3322 1.3998 1.4118 1.3892 1.3807 1.3744 1.2618 1.3871 1.2909 1.373 1.511 1.0964 1.0986 1.5209 1.0919 1.0995 1.3992 1.3933 1.5213 1.0942 1.0935 1.3872 1.5003 1.3827 1.0818 1.3842 1.0804 1.3547 1.0748 1.0894 1.0907 1.09 1.0776 1.3848 1.0813 1.0779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 114.1655 125.8317 127.8504 106.3073 122.1845 105.6618 117.7154 116.471 125.8066 107.6929 111.71 112.6335 108.5366 109.4458 106.7505 114.695 105.2272 109.9059 109.7233 109.6554 107.315 121.0907 120.0719 118.739 113.873 110.6178 106.8639 110.111 109.6979 105.2703 120.2943 119.316 120.3795 120.9917 118.9364 120.0649 119.9395 120.6805 119.3798 105.2649 121.6825 133.045 111.0 111.4298 112.1704 107.6378 107.0906 107.2699 111.8718 122.716 125.3802 106.7989 107.2413 111.9813 107.2044 111.1412 112.1723 119.5833 120.1407 120.276 119.613 119.9359 120.4511 110.8921 121.3676 127.7397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -160.821 -41.731 78.408 -66.4627 172.8645 57.6111 6.1978 -172.8907 -172.4527 8.4588 -179.3407 1.5414 -0.4509 -179.5688 179.2088 1.1647 0.3488 -177.6953 177.2347 -3.7714 106.6181 -77.035 -0.0909 177.8907 -0.2122 179.5356 -73.8665 165.0368 48.8855 107.1285 -13.9682 -130.1195 -56.2159 68.4125 -177.5025 61.9457 -173.4259 -59.3409 179.5774 -55.7942 58.2908 176.6781 -4.4805 0.2836 179.125 -176.4288 2.6023 0.0034 179.0346 -175.7303 -55.775 64.5113 59.3702 179.3255 -60.3882 -56.0338 63.9215 -175.7922 -0.369 179.4669 -179.198 0.6379 -178.3894 -59.0326 60.9699 0.451 119.8078 -120.1897 -0.2042 179.7844 -179.2245 0.7641 -179.8583 0.1657 0.3036 -179.6724 0.4185 -179.3092 179.3914 -0.3363 -179.8561 0.1198 0.1553 -179.8688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2142.5001591764 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= 1.40D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.70D-07 NBFU= 602 Berny optimization. local minimum Step number 15 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00403 0.00446 0.00522 0.00688 0.01061 0.01535 0.01681 0.01738 0.01927 0.01951 0.02199 0.02244 0.02253 0.02278 0.02299 0.02300 0.02303 0.02319 0.02356 0.02401 0.02512 0.02928 0.03510 0.04195 0.04537 0.04739 0.04875 0.05566 0.05569 0.05796 0.06846 0.07520 0.08513 0.10647 0.11289 0.11827 0.12358 0.12487 0.13741 0.14116 0.15628 0.15692 0.15954 0.15990 0.15999 0.16002 0.16004 0.16014 0.16020 0.21388 0.21773 0.22201 0.22419 0.22611 0.23175 0.23788 0.24031 0.24716 0.24746 0.24949 0.25012 0.25032 0.25095 0.25215 0.27446 0.28392 0.29588 0.30302 0.30651 0.31814 0.32880 0.33558 0.33717 0.34037 0.34359 0.34420 0.34592 0.34731 0.34831 0.34894 0.35725 0.35786 0.35846 0.35961 0.36259 0.36647 0.37053 0.39299 0.41514 0.43227 0.44295 0.44703 0.45006 0.46624 0.47719 0.47936 0.47996 0.48863 0.49754 0.50568 0.50987 0.52247 0.54352 0.57555 0.59275 0.66465 0.84639 -5.86307860e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.31858 2.55075 2.58013 2.54866 2.67829 2.70808 2.64603 2.63592 2.62674 2.40135 2.64210 2.45963 2.62397 2.86755 2.06794 2.07516 2.88765 2.06432 2.07802 2.66068 2.64741 2.89181 2.07086 2.07118 2.63541 2.84648 2.62486 2.04672 2.62371 2.04257 2.57134 2.03149 2.06455 2.06734 2.06448 2.03436 2.63034 2.04575 2.03821 1.99023 2.19661 2.23360 1.85297 2.14508 1.84455 2.05757 2.03266 2.19240 1.89924 1.93880 1.95100 1.89179 1.90041 1.88140 1.99428 1.82039 1.90515 1.92546 1.92619 1.88717 2.12618 2.08801 2.06600 1.97931 1.91930 1.86787 1.92272 1.92251 1.84676 2.10591 2.08986 2.08726 2.11399 2.06935 2.09984 2.08788 2.09653 2.09877 1.84050 2.11248 2.33003 1.93894 1.93927 1.94363 1.88515 1.87799 1.87603 1.95066 2.12496 2.20646 1.85733 1.86882 1.96128 1.85906 1.94482 1.96566 2.08596 2.10190 2.09532 2.08608 2.09053 2.10658 1.93608 2.11518 2.23192 -2.80957 -0.72824 1.37407 -1.13096 3.04857 1.03500 0.09967 -3.00804 -3.04276 0.13272 3.13507 0.01121 -0.00584 -3.12970 -3.13731 0.05190 0.00358 -3.09040 3.13643 -0.04248 1.63930 -1.58680 0.00023 3.09150 -0.00416 3.13261 -1.12524 3.04749 1.00528 2.05319 -0.05726 -2.09947 -0.97734 1.18412 -3.10098 1.06678 -3.05495 -1.05687 -3.13200 -0.97054 1.02754 3.06824 -0.09292 0.01013 3.13215 -3.07263 0.06578 -0.01264 3.12577 -3.08321 -0.98398 1.10687 1.04039 3.13962 -1.05272 -0.99041 1.10883 -3.08351 -0.00362 3.13481 -3.12567 0.01276 -3.12542 -1.04265 1.04533 -0.00318 2.07958 -2.11562 0.00854 -3.13556 -3.12980 0.00928 3.14055 -0.00071 0.00213 -3.13913 0.00628 -3.13009 3.12692 -0.00945 3.14023 -0.00170 0.00113 -3.14080 -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 0.00001 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 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -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 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-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00014 0.00012 0.00011 -0.00000 0.00000 0.00000 -0.00031 -0.00030 -0.00036 -0.00035 -0.00012 -0.00006 -0.00008 -0.00002 0.00014 0.00005 0.00009 0.00001 -0.00003 -0.00004 0.00002 0.00001 -0.00006 0.00003 0.00001 0.00004 0.00012 0.00015 0.00015 0.00014 0.00016 0.00017 -0.00003 -0.00003 -0.00003 -0.00005 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 -0.00003 0.00003 -0.00001 0.00005 0.00002 0.00002 0.00001 0.00000 -0.00004 -0.00004 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00004 -0.00005 0.00002 0.00001 -0.00004 -0.00005 0.00006 0.00005 0.00008 0.00012 0.00011 0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00005 0.00001 -0.00003 -0.00006 -0.00000 0.00001 -0.00001 0.00000 3.31859 2.55075 2.58012 2.54866 2.67829 2.70810 2.64602 2.63593 2.62674 2.40135 2.64209 2.45962 2.62398 2.86755 2.06794 2.07516 2.88764 2.06432 2.07802 2.66067 2.64742 2.89181 2.07086 2.07118 2.63542 2.84648 2.62485 2.04672 2.62370 2.04257 2.57134 2.03149 2.06455 2.06734 2.06448 2.03436 2.63035 2.04575 2.03820 1.99022 2.19659 2.23363 1.85297 2.14508 1.84454 2.05756 2.03270 2.19237 1.89926 1.93878 1.95101 1.89178 1.90043 1.88139 1.99428 1.82037 1.90514 1.92546 1.92620 1.88717 2.12618 2.08800 2.06600 1.97931 1.91930 1.86787 1.92272 1.92251 1.84676 2.10591 2.08987 2.08725 2.11399 2.06934 2.09985 2.08788 2.09653 2.09877 1.84050 2.11248 2.33003 1.93894 1.93927 1.94363 1.88515 1.87800 1.87603 1.95066 2.12497 2.20645 1.85731 1.86881 1.96128 1.85907 1.94483 1.96566 2.08596 2.10191 2.09531 2.08609 2.09052 2.10658 1.93608 2.11517 2.23192 -2.80943 -0.72812 1.37418 -1.13096 3.04857 1.03500 0.09936 -3.00834 -3.04312 0.13237 3.13495 0.01115 -0.00592 -3.12972 -3.13717 0.05195 0.00368 -3.09039 3.13640 -0.04252 1.63932 -1.58679 0.00016 3.09153 -0.00415 3.13265 -1.12512 3.04764 1.00543 2.05333 -0.05709 -2.09930 -0.97737 1.18408 -3.10101 1.06673 -3.05500 -1.05691 -3.13203 -0.97057 1.02752 3.06822 -0.09289 0.01012 3.13220 -3.07261 0.06579 -0.01263 3.12577 -3.08325 -0.98402 1.10682 1.04034 3.13957 -1.05277 -0.99045 1.10878 -3.08356 -0.00360 3.13481 -3.12571 0.01270 -3.12535 -1.04260 1.04540 -0.00306 2.07969 -2.11549 0.00854 -3.13556 -3.12980 0.00929 3.14054 -0.00072 0.00213 -3.13913 0.00632 -3.13007 3.12689 -0.00951 3.14022 -0.00170 0.00112 -3.14080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.001237 0.000235 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.930841e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.7561 1.3498 1.3653 1.3487 1.4173 1.4331 1.4002 1.3949 1.39 1.2707 1.3981 1.3016 1.3885 1.5174 1.0943 1.0981 1.5281 1.0924 1.0996 1.408 1.4009 1.5303 1.0959 1.096 1.3946 1.5063 1.389 1.0831 1.3884 1.0809 1.3607 1.075 1.0925 1.094 1.0925 1.0765 1.3919 1.0826 1.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 114.0317 125.8567 127.9757 106.1676 122.9042 105.6846 117.89 116.463 125.615 108.8186 111.085 111.784 108.3916 108.8854 107.7961 114.2639 104.3004 109.1572 110.3205 110.3624 108.1269 121.821 119.6342 118.373 113.4063 109.9677 107.0209 110.1636 110.152 105.8114 120.6595 119.7399 119.5912 121.1225 118.565 120.3122 119.6269 120.1224 120.2505 105.4529 121.0362 133.5006 111.093 111.1122 111.3619 108.011 107.601 107.4888 111.7645 121.751 126.4208 106.4169 107.0752 112.3732 106.5162 111.43 112.6241 119.5168 120.4303 120.0528 119.5238 119.7783 120.6979 110.9291 121.1907 127.8795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -160.9768 -41.7252 78.7285 -64.7993 174.6699 59.3009 5.7105 -172.348 -174.3372 7.6043 179.6263 0.6424 -0.3346 -179.3185 -179.7545 2.9736 0.2052 -177.0666 179.7041 -2.4339 93.9249 -90.917 0.0131 177.13 -0.2385 179.4851 -64.4718 174.6084 57.5982 117.6391 -3.2807 -120.2909 -55.9975 67.8449 -177.6733 61.1219 -175.0358 -60.554 -179.4503 -55.608 58.8739 175.7974 -5.3239 0.5804 179.4591 -176.0485 3.7687 -0.7239 179.0932 -176.6549 -56.3777 63.4191 59.6097 179.8869 -60.3163 -56.7461 63.5311 -176.6721 -0.2071 179.6113 -179.0875 0.7309 -179.0731 -59.7396 59.8929 -0.1823 119.1512 -121.2163 0.4895 -179.6542 -179.3245 0.5318 179.94 -0.0407 0.1219 -179.8588 0.3596 -179.3408 179.1593 -0.5412 179.9217 -0.0976 0.0649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0410292652 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.155321 0.000000 6.033531 2.150160 0.000000 6.048406 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5.832470 3.410537 6.997218 3.871010 2.150472 3.394902 7.182206 8.264048 7.621392 5.377172 1.082565 2.149100 8.425031 4.605543 6.321105 6.264397 4.960137 6.843249 7.307652 2.483984 4.286110 6.827642 9.107273 8.615926 8.249517 7.675154 0.000000 10.926037 8.045515 6.452608 6.107290 5.931572 3.248898 5.007293 2.154671 4.576533 5.700646 7.321005 6.398991 7.883207 7.212771 7.212052 8.581002 2.194776 7.415204 3.165327 6.857551 8.576200 9.177168 1.078572 6.622693 5.729780 7.575256 7.956381 7.941577 8.944741 6.903128 9.286613 2.763879 8.134501 7.587623 6.405563 4.178913 9.283415 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3118220 0.1471671 0.1236927 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= 623 623 623 623 623 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 2123.4056615625 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 -0.0406578885 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2125.9319789645 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 -0.0408886893 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2126.3204865322 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 -0.0408686882 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2127.2002485538 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 -0.0409108746 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2130.3008600866 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 -0.0410460974 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2131.9445354104 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 -0.0411055730 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2130.6859243399 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 -0.0410207936 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2131.8799956581 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 -0.0410767824 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2132.1958795009 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 -0.0410954271 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2133.1529824148 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 -0.0411492556 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2133.4459845314 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 -0.0411674839 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2133.1643139140 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 -0.0411508622 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2133.3051710468 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 -0.0411589499 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2133.2160565752 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 -0.0411540646 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= 1.01D-06 NBF= 604 NBsUse= 603 1.00D-06 EigRej= 4.76D-07 NBFU= 603 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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.66170057154 -1579.84289330317 -0.181192731629 -1580.13316537257 -0.290272069401 -1580.16703102387 -0.033865651290 -1580.18578625090 -0.018755227038 -1580.18634549315 -0.000559242246 -1580.18644692988 -0.000101436733 -1580.18646205078 -0.000015120898 -1580.18646286843 -0.000000817647 -1580.18646308651 -0.000000218084 -1580.18646309951 -0.000000012996 -1580.18646310079 -0.000000001282 -1580.18646310097 -0.000000000179 -1580.18646310104 -0.000000000076 -1580.18646310111 -0.000000000068 -1580.18646310112 -0.000000000013 -1580.18646310 16 1.575558699567e+03 -8.001253775391e+03 2.703049482812e+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. 4.35501749e-01 1.61782043e+00 1.11159726e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 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 -0.013161186 0.006430204 -0.000675587 -0.011149898 -0.003430534 -0.009541938 0.013200155 0.003024607 -0.009497641 0.003693955 -0.013664308 0.006966992 0.005392762 -0.001841453 0.007531605 -0.003873061 0.002075941 -0.001333420 -0.003988091 -0.006914727 0.004189004 0.015503723 -0.001590983 0.000176056 0.001923786 0.004043964 -0.002968920 -0.004530689 -0.006028041 -0.008237319 -0.002797769 0.011574011 -0.000404784 0.000160901 0.000938089 0.000026753 -0.000666303 0.001658581 -0.003422230 -0.001825313 0.000263519 0.000766855 0.001773925 0.002254424 0.004610796 -0.004153720 -0.001875331 -0.004030142 -0.005786307 -0.009214874 0.004466201 0.003780316 -0.000700958 -0.000562965 0.003656655 0.014645207 -0.007235179 -0.005068912 0.009011190 0.006822610 0.000311733 0.004048191 0.003955377 0.005757446 -0.002920586 0.000193995 0.002692784 -0.011472683 0.004882926 -0.000043964 0.000302813 0.001282268 0.001203119 0.000487371 0.000330645 0.000855662 -0.000414183 0.001112653 -0.001296656 -0.001062315 0.000359784 -0.000906294 -0.001492074 -0.000383536 -0.000617803 0.001830030 -0.000054048 0.001242991 0.000124161 0.000100135 0.000485852 -0.001208463 -0.000945273 -0.000503533 0.000552457 -0.000198867 0.000859564 0.000895831 -0.002040953 0.000550528 0.001047828 0.002048278 -0.000574213 -0.001842560 0.000636615 -0.001676138 0.000243037 0.000412628 -0.000682884 0.000894680 0.000442033 0.000256875 -0.000672063 0.000218593 0.015503723 0.004817203 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.19018845141 -1580.19021597380 -0.000027522391 -1580.19021561045 0.000000363344 -1580.19021630524 -0.000000694788 -1580.19021631607 -0.000000010833 -1580.19021632142 -0.000000005343 -1580.19021632220 -0.000000000781 -1580.19021632219 0.000000000007 -1580.19021632213 0.000000000064 -1580.19021632217 -0.000000000042 -1580.19021632 10 1.574898013386e+03 -7.982239098424e+03 2.693975966205e+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) PT120749.500S Fri Dec 10 20:18:27 2021 5.92130726e-01 1.52317607e+00 -1.30985232e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.1902163 4.99E-9 3.005E-6 -12.9997833,8.543298,4.4564853,5.8296239,-4.4303768,-2.5653258 C01 [X(C15H15Cl1F3N3O1)] -0.5457405 1.5453764 0.0426668 0.000002443 -0.000001108 0.000001385 0.000002245 -0.000000872 -0.000000294 -0.000004483 -0.000002377 -0.000000758 -0.000000107 -0.000001254 -0.000001199 -0.000003680 0.000005682 -0.000007119 -0.000009941 -0.000005736 -0.000005694 0.000004445 -0.000009832 -0.000003483 0.000000574 -0.000000816 -0.000003717 0.000002997 -0.000000825 0.000002262 0.000002853 0.000004693 0.000004035 -0.000000162 -0.000000113 -0.000000056 0.000002927 0.000007106 0.000004006 -0.000001633 0.000000302 -0.000000376 -0.000001473 0.000003037 0.000000911 -0.000002801 -0.000000850 -0.000000660 0.000000897 -0.000003415 -0.000000115 0.000001822 0.000005143 0.000009811 0.000000571 0.000000639 -0.000001734 0.000010136 0.000002294 0.000006173 0.000000513 0.000002157 -0.000000958 0.000003415 -0.000002215 -0.000000401 -0.000003360 0.000001657 -0.000000473 -0.000003787 0.000000112 -0.000006869 -0.000001313 0.000001861 0.000002312 -0.000001511 -0.000001251 0.000000090 -0.000000304 -0.000001133 0.000000768 -0.000000618 -0.000000205 0.000000547 -0.000000225 -0.000000053 0.000000272 -0.000000178 -0.000000008 0.000000126 0.000001272 0.000000067 -0.000000732 0.000000210 -0.000000367 0.000000159 -0.000000528 0.000000054 0.000000918 -0.000000706 0.000000220 0.000000182 -0.000000373 0.000000547 -0.000000033 -0.000000417 0.000000167 0.000000692 0.000000496 -0.000003017 0.000000320 -0.000000295 -0.000000677 0.000000563 0.000000079 0.000000386 -0.000000863 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-DEPAZ19 PAULAPLA Optimization triflumizole_E CONF178 gas 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 CONF178 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 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/gas/CONF178/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 1.7561 1.3498 1.3653 1.3487 1.4173 1.4331 1.4002 1.3949 1.39 1.2707 1.3981 1.3016 1.3885 1.5174 1.0943 1.0981 1.5281 1.0924 1.0996 1.408 1.4009 1.5303 1.0959 1.096 1.3946 1.5063 1.389 1.0831 1.3884 1.0809 1.3607 1.075 1.0925 1.094 1.0925 1.0765 1.3919 1.0826 1.0786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 114.0317 125.8567 127.9757 106.1676 122.9042 105.6846 117.89 116.463 125.615 108.8186 111.085 111.784 108.3916 108.8854 107.7961 114.2639 104.3004 109.1572 110.3205 110.3624 108.1269 121.821 119.6342 118.373 113.4063 109.9677 107.0209 110.1636 110.152 105.8114 120.6595 119.7399 119.5912 121.1225 118.565 120.3122 119.6269 120.1224 120.2505 105.4529 121.0362 133.5006 111.093 111.1122 111.3619 108.011 107.601 107.4888 111.7645 121.751 126.4208 106.4169 107.0752 112.3732 106.5162 111.43 112.6241 119.5168 120.4303 120.0528 119.5238 119.7783 120.6979 110.9291 121.1907 127.8795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -160.9768 -41.7252 78.7285 -64.7993 174.6699 59.3009 5.7105 -172.348 -174.3372 7.6043 179.6263 0.6424 -0.3346 -179.3185 -179.7545 2.9736 0.2052 -177.0666 179.7041 -2.4339 93.9249 -90.917 0.0131 177.13 -0.2385 179.4851 -64.4718 174.6084 57.5982 117.6391 -3.2807 -120.2909 -55.9975 67.8449 -177.6733 61.1219 -175.0358 -60.554 -179.4503 -55.608 58.8739 175.7974 -5.3239 0.5804 179.4591 -176.0485 3.7687 -0.7239 179.0932 -176.6549 -56.3777 63.4191 59.6097 179.8869 -60.3163 -56.7461 63.5311 -176.6721 -0.2071 179.6113 -179.0875 0.7309 -179.0731 -59.7396 59.8929 -0.1823 119.1512 -121.2163 0.4895 -179.6542 -179.3245 0.5318 179.94 -0.0407 0.1219 -179.8588 0.3596 -179.3408 179.1593 -0.5412 179.9217 -0.0976 0.0649 -179.9545 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00181 0.00201 0.00366 0.00374 0.00539 0.00558 0.00710 0.00797 0.01085 0.01184 0.01608 0.01679 0.01793 0.01993 0.02068 0.02261 0.02588 0.02603 0.02683 0.02737 0.02940 0.03227 0.03551 0.03881 0.04507 0.04538 0.04711 0.04846 0.05131 0.05832 0.05954 0.06091 0.07146 0.07516 0.09741 0.09810 0.10610 0.10667 0.10830 0.11282 0.11799 0.11848 0.11901 0.12165 0.12286 0.12907 0.13272 0.13781 0.14213 0.15774 0.16087 0.16599 0.18326 0.18511 0.19065 0.19371 0.20156 0.20981 0.21472 0.22310 0.23174 0.23349 0.23654 0.23753 0.24166 0.24665 0.25455 0.25552 0.27213 0.28354 0.28804 0.30047 0.31017 0.31352 0.31938 0.32083 0.32425 0.32999 0.33183 0.33256 0.33570 0.33597 0.33749 0.34382 0.35354 0.35776 0.35860 0.36077 0.36504 0.36920 0.37127 0.37823 0.38787 0.38891 0.39634 0.39920 0.42321 0.43194 0.44506 0.45670 0.46459 0.47038 0.48291 0.49581 0.50570 0.51264 0.58802 0.76002 Angle between quadratic step and forces= 78.58 degrees. 1 2 0.00049114 0.00000015 0.00000008 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 3.31858 2.55075 2.58013 2.54866 2.67829 2.70808 2.64603 2.63592 2.62674 2.40135 2.64210 2.45963 2.62397 2.86755 2.06794 2.07516 2.88765 2.06432 2.07802 2.66068 2.64741 2.89181 2.07086 2.07118 2.63541 2.84648 2.62486 2.04672 2.62371 2.04257 2.57134 2.03149 2.06455 2.06734 2.06448 2.03436 2.63034 2.04575 2.03821 1.99023 2.19661 2.23360 1.85297 2.14508 1.84455 2.05757 2.03266 2.19240 1.89924 1.93880 1.95100 1.89179 1.90041 1.88140 1.99428 1.82039 1.90515 1.92546 1.92619 1.88717 2.12618 2.08801 2.06600 1.97931 1.91930 1.86787 1.92272 1.92251 1.84676 2.10591 2.08986 2.08726 2.11399 2.06935 2.09984 2.08788 2.09653 2.09877 1.84050 2.11248 2.33003 1.93894 1.93927 1.94363 1.88515 1.87799 1.87603 1.95066 2.12496 2.20646 1.85733 1.86882 1.96128 1.85906 1.94482 1.96566 2.08596 2.10190 2.09532 2.08608 2.09053 2.10658 1.93608 2.11518 2.23192 -2.80957 -0.72824 1.37407 -1.13096 3.04857 1.03500 0.09967 -3.00804 -3.04276 0.13272 3.13507 0.01121 -0.00584 -3.12970 -3.13731 0.05190 0.00358 -3.09040 3.13643 -0.04248 1.63930 -1.58680 0.00023 3.09150 -0.00416 3.13261 -1.12524 3.04749 1.00528 2.05319 -0.05726 -2.09947 -0.97734 1.18412 -3.10098 1.06678 -3.05495 -1.05687 -3.13200 -0.97054 1.02754 3.06824 -0.09292 0.01013 3.13215 -3.07263 0.06578 -0.01264 3.12577 -3.08321 -0.98398 1.10687 1.04039 3.13962 -1.05272 -0.99041 1.10883 -3.08351 -0.00362 3.13481 -3.12567 0.01276 -3.12542 -1.04265 1.04533 -0.00318 2.07958 -2.11562 0.00854 -3.13556 -3.12980 0.00928 3.14055 -0.00071 0.00213 -3.13913 0.00628 -3.13009 3.12692 -0.00945 3.14023 -0.00170 0.00113 -3.14080 -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 0.00001 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 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -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 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 0.00005 -0.00001 -0.00001 -0.00000 -0.00003 0.00007 -0.00004 0.00011 -0.00002 0.00001 -0.00004 -0.00005 -0.00002 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00020 0.00021 0.00019 -0.00008 -0.00008 -0.00008 -0.00064 -0.00054 -0.00091 -0.00080 -0.00028 -0.00023 -0.00007 -0.00001 0.00029 0.00019 0.00008 -0.00003 -0.00009 -0.00021 0.00021 0.00018 -0.00005 0.00006 0.00001 0.00006 0.00057 0.00056 0.00063 0.00069 0.00068 0.00074 -0.00008 -0.00010 -0.00008 -0.00008 -0.00010 -0.00009 -0.00007 -0.00009 -0.00008 -0.00004 -0.00003 -0.00001 0.00000 0.00004 0.00004 0.00001 0.00001 -0.00021 -0.00021 -0.00023 -0.00018 -0.00018 -0.00020 -0.00020 -0.00019 -0.00022 0.00002 0.00000 -0.00000 -0.00002 0.00004 0.00003 0.00005 0.00006 0.00005 0.00006 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 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3.13944 -1.05292 -0.99060 1.10863 -3.08373 -0.00360 3.13481 -3.12567 0.01274 -3.12537 -1.04262 1.04538 -0.00312 2.07963 -2.11556 0.00854 -3.13557 -3.12981 0.00927 3.14054 -0.00072 0.00214 -3.13912 0.00632 -3.13011 3.12690 -0.00953 3.14022 -0.00170 0.00114 -3.14079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.002329 0.000491 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.088137e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2133.2160565752 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 -0.0411540646 0.000000 5.181576 0.000000 6.078904 2.174364 0.000000 6.108928 2.170257 2.174889 0.000000 7.382616 6.370463 4.500339 5.775971 0.000000 8.122345 5.739784 3.883331 4.253912 2.945201 0.000000 5.950863 4.233177 2.983637 2.918475 3.394381 2.289113 0.000000 10.341681 7.646664 5.690721 6.085213 4.230564 2.228881 4.499339 0.000000 6.770372 4.789384 3.025198 3.628189 2.387218 1.400220 1.270740 3.581035 0.000000 6.678560 4.991707 3.083840 4.453095 1.417288 2.481309 2.482581 4.230014 1.517440 0.000000 7.407842 6.959391 5.221197 6.756845 1.433054 4.359356 4.553417 5.509893 3.678660 2.390943 0.000000 4.555052 3.673469 2.975443 2.989190 3.858558 3.609087 1.398138 5.837028 2.345181 2.914981 4.677527 0.000000 8.150834 7.144539 5.339331 7.193813 2.487660 5.033059 5.455279 5.916777 4.468827 3.006769 1.528081 5.595028 0.000000 4.021455 2.374594 2.374008 2.377159 4.787707 4.511061 2.452154 6.698558 3.279911 3.610750 5.439599 1.407970 6.078972 0.000000 4.020238 4.786039 4.280685 4.302527 4.104626 4.453682 2.419601 6.611544 3.224518 3.578937 4.701541 1.400950 5.854552 2.412414 0.000000 2.722984 2.708978 3.441532 3.456866 5.712699 5.844101 3.721796 8.048346 4.549839 4.656468 6.105124 2.435131 6.730039 1.394601 2.785094 0.000000 8.746853 6.152404 4.565950 4.296175 4.289898 1.394869 2.813949 2.264814 2.488855 3.813112 5.717977 4.207868 6.424455 5.064101 5.071465 6.422150 0.000000 9.523848 7.944443 5.939620 7.749100 3.008647 5.022181 6.045452 5.308743 4.876190 3.623057 2.556292 6.490996 1.530278 7.037585 6.900055 7.872848 6.336656 0.000000 9.250566 6.788187 4.752250 5.446780 2.978431 1.390009 3.610192 1.301578 2.507586 2.947924 4.277527 4.844240 4.723548 5.711699 5.600117 7.016359 2.226554 4.309868 0.000000 5.225141 1.349800 1.365348 1.348695 5.234540 4.440481 2.897177 6.428504 3.476971 3.864471 5.989019 2.520994 6.342834 1.506292 3.796301 2.507686 4.876931 7.084335 5.556137 0.000000 2.729351 4.963456 4.952832 4.982113 5.148193 5.795517 3.697476 7.971118 4.506013 4.627566 5.452507 2.429738 6.523475 2.788458 1.389017 2.416253 6.424054 7.745179 6.920840 4.294642 0.000000 1.756118 4.097226 4.605656 4.632163 5.859215 6.375603 4.194989 8.599051 5.037464 5.077457 6.104184 2.798937 6.928537 2.405612 2.402476 1.388406 6.994265 8.191044 7.531438 3.783231 1.391918 0.000000 10.065067 7.296879 5.583781 5.468879 4.870355 2.192847 4.114724 1.388547 3.553691 4.628005 6.263973 5.512378 6.835540 6.358858 6.334463 7.729375 1.360696 6.441914 2.144609 6.066166 7.704953 8.309479 0.000000 5.680311 4.456442 2.859789 4.313235 2.078974 3.380077 2.603385 5.286172 2.132598 1.094309 2.548479 2.463371 3.172461 2.958284 3.017573 3.789929 4.604621 4.160899 4.020228 3.456229 3.832924 4.154929 5.566661 0.000000 7.320384 4.931888 2.838469 4.522625 2.090395 2.736649 3.171218 4.139063 2.141779 1.098128 2.834006 3.671463 2.876890 4.067249 4.531172 5.139667 4.039978 3.227304 2.909511 3.934045 5.510395 5.764165 4.679200 1.771424 0.000000 8.104765 7.984353 6.239277 7.657291 2.005075 4.854822 5.234702 5.736287 4.358987 3.274654 1.092394 5.433498 2.165117 6.335814 5.278324 6.985026 6.145899 2.821166 4.615880 6.964305 6.036357 6.844848 6.562937 3.534242 3.765900 0.000000 6.455280 6.614404 5.141664 6.624379 2.072949 4.844731 4.499196 6.299991 3.890324 2.646457 1.099642 4.294381 2.171086 4.976797 4.118287 5.427826 6.162738 3.503405 5.034303 5.729205 4.648439 5.274479 6.891476 2.338979 3.257712 1.774825 0.000000 7.648204 6.273722 4.542833 6.534346 2.821149 4.992033 5.190659 6.078436 4.291652 2.791643 2.163242 5.222937 1.095854 5.472761 5.654238 6.090698 6.366399 2.167660 4.854084 5.596778 6.250610 6.447667 6.886491 2.766484 2.442473 3.068967 2.478915 0.000000 8.380019 7.850852 6.195061 8.089386 3.388834 6.088237 6.363751 6.961154 5.457068 3.980226 2.125275 6.349151 1.096020 6.783049 6.450717 7.262808 7.480644 2.167637 5.783792 7.144278 6.949060 7.335506 7.899542 3.960729 3.917197 2.461166 2.454363 1.748335 0.000000 4.878883 5.753844 4.999658 5.017008 3.862135 4.288777 2.624426 6.294641 3.247020 3.680647 4.522417 2.141675 5.852159 3.390196 1.083080 3.868110 4.875696 6.801574 5.342669 4.659831 2.149657 3.387952 6.047430 3.356596 4.735753 4.896690 4.044516 5.850279 6.447298 0.000000 2.860753 2.342596 3.677192 3.688170 6.553168 6.626407 4.598608 8.783954 5.375108 5.414074 6.879948 3.413888 7.331039 2.150856 3.865969 1.080879 7.174594 8.469943 7.769429 2.706984 3.395220 2.146629 8.459775 4.537067 5.734844 7.815750 6.203465 6.577408 7.825540 4.948989 0.000000 8.294291 5.775881 4.520494 3.758876 4.891362 2.155818 2.594165 3.324965 2.777578 4.260105 6.297668 3.886332 7.090372 4.677511 4.758506 5.992980 1.075016 7.172290 3.247731 4.528755 6.053311 6.570596 2.240755 4.855531 4.590898 6.777680 6.583026 6.949545 8.123040 4.643353 6.728537 0.000000 10.144556 8.340225 6.383195 8.316354 4.031909 5.865830 6.893921 6.028093 5.735244 4.456111 3.501837 7.297707 2.176850 7.694230 7.780524 8.484636 7.149739 1.092514 5.110414 7.608290 8.558400 8.881906 7.196141 4.911421 3.874758 3.801378 4.329885 2.516309 2.498456 7.767329 8.978551 7.993199 0.000000 10.122574 8.856585 6.837516 8.527691 3.302459 5.404924 6.558432 5.455083 5.380248 4.241640 2.798381 7.060191 2.178206 7.759860 7.324568 8.596776 6.668237 1.093990 4.568285 7.920375 8.200453 8.791793 6.657980 4.834373 4.038436 2.622217 3.810290 3.082037 2.542242 7.072420 9.270657 7.550527 1.769042 0.000000 9.534703 7.488646 5.382579 7.075774 2.755892 4.163569 5.452881 4.305661 4.221057 3.174994 2.855230 6.087637 2.180178 6.654715 6.659442 7.639330 5.419931 1.092475 3.349911 6.560456 7.638502 8.078370 5.449854 3.930251 2.639978 3.236003 3.847158 2.524723 3.082331 6.565714 8.245253 6.300264 1.763211 1.763137 0.000000 9.286990 7.038483 4.915929 5.983358 2.414532 2.160082 4.065492 2.125289 2.824875 2.679297 3.512805 5.115423 3.797780 5.950799 5.775938 7.169036 3.252848 3.257890 1.076538 5.863399 7.019304 7.627856 3.196118 3.766175 2.529387 3.817658 4.401819 4.042984 4.836815 5.523249 7.911354 4.225379 4.081253 3.498002 2.319523 0.000000 2.867009 6.015483 6.005418 6.038329 5.668574 6.555346 4.567866 8.663482 5.314173 5.375187 5.832470 3.410537 6.997218 3.871010 2.150472 3.394902 7.182206 8.264048 7.621392 5.377172 1.082565 2.149100 8.425031 4.605543 6.321105 6.264397 4.960137 6.843249 7.307652 2.483984 4.286110 6.827642 9.107273 8.615926 8.249517 7.675154 0.000000 10.926037 8.045515 6.452608 6.107290 5.931572 3.248898 5.007293 2.154671 4.576533 5.700646 7.321005 6.398991 7.883207 7.212771 7.212052 8.581002 2.194776 7.415204 3.165327 6.857551 8.576200 9.177168 1.078572 6.622693 5.729780 7.575256 7.956381 7.941577 8.944741 6.903128 9.286613 2.763879 8.134501 7.587623 6.405563 4.178913 9.283415 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3118220 0.1471671 0.1236927 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= 1.01D-06 NBF= 604 NBsUse= 603 1.00D-06 EigRej= 4.76D-07 NBFU= 603 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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19021632214 -1580.19021632217 -0.000000000029 -1580.19021632 2 1.574898013806e+03 -7.982239100907e+03 2.693975968269e+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 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= 780000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.59% of shell-pairs survive, threshold= 0.20 IRatSp=78. 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= 3.03D+02 6.79D+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= 6.14D+01 1.84D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 7.54D-01 8.39D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 5.05D-03 5.79D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 1.44D-05 3.11D-04. 107 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 2.47D-08 1.36D-05. 50 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 3.66D-11 5.08D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 5.00D-14 2.56D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 6.94D-17 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 731 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.538 30.291 198.175 -0.716 -0.896 168.277 406.114 37.952 286.405 5.816 -9.942 272.096 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT91001.600S Fri Dec 10 21:21:43 2021 5.92130913e-01 1.52317619e+00 -1.30984962e-01 3.00538057e+02 3.02906700e+01 1.98175075e+02 -7.15824489e-01 -8.96307195e-01 1.68276573e+02 -3.4254 -2.1561 -0.0015 -0.0015 -0.0012 3.6293 15.4435 26.0638 34.2894 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 15.4174 26.0471 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-0.000000374 0.000000546 -0.000000034 -0.000000417 0.000000167 0.000000692 0.000000497 -0.000003019 0.000000321 -0.000000296 -0.000000675 0.000000565 0.000000083 0.000000379 -0.000000861 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 10-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 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/gas/CONF178/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triflumizole_E CONF178 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 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 2133.2160565752 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 -0.0411540646 0.000000 5.181576 0.000000 6.078904 2.174364 0.000000 6.108928 2.170257 2.174889 0.000000 7.382616 6.370463 4.500339 5.775971 0.000000 8.122345 5.739784 3.883331 4.253912 2.945201 0.000000 5.950863 4.233177 2.983637 2.918475 3.394381 2.289113 0.000000 10.341681 7.646664 5.690721 6.085213 4.230564 2.228881 4.499339 0.000000 6.770372 4.789384 3.025198 3.628189 2.387218 1.400220 1.270740 3.581035 0.000000 6.678560 4.991707 3.083840 4.453095 1.417288 2.481309 2.482581 4.230014 1.517440 0.000000 7.407842 6.959391 5.221197 6.756845 1.433054 4.359356 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6.788187 4.752250 5.446780 2.978431 1.390009 3.610192 1.301578 2.507586 2.947924 4.277527 4.844240 4.723548 5.711699 5.600117 7.016359 2.226554 4.309868 0.000000 5.225141 1.349800 1.365348 1.348695 5.234540 4.440481 2.897177 6.428504 3.476971 3.864471 5.989019 2.520994 6.342834 1.506292 3.796301 2.507686 4.876931 7.084335 5.556137 0.000000 2.729351 4.963456 4.952832 4.982113 5.148193 5.795517 3.697476 7.971118 4.506013 4.627566 5.452507 2.429738 6.523475 2.788458 1.389017 2.416253 6.424054 7.745179 6.920840 4.294642 0.000000 1.756118 4.097226 4.605656 4.632163 5.859215 6.375603 4.194989 8.599051 5.037464 5.077457 6.104184 2.798937 6.928537 2.405612 2.402476 1.388406 6.994265 8.191044 7.531438 3.783231 1.391918 0.000000 10.065067 7.296879 5.583781 5.468879 4.870355 2.192847 4.114724 1.388547 3.553691 4.628005 6.263973 5.512378 6.835540 6.358858 6.334463 7.729375 1.360696 6.441914 2.144609 6.066166 7.704953 8.309479 0.000000 5.680311 4.456442 2.859789 4.313235 2.078974 3.380077 2.603385 5.286172 2.132598 1.094309 2.548479 2.463371 3.172461 2.958284 3.017573 3.789929 4.604621 4.160899 4.020228 3.456229 3.832924 4.154929 5.566661 0.000000 7.320384 4.931888 2.838469 4.522625 2.090395 2.736649 3.171218 4.139063 2.141779 1.098128 2.834006 3.671463 2.876890 4.067249 4.531172 5.139667 4.039978 3.227304 2.909511 3.934045 5.510395 5.764165 4.679200 1.771424 0.000000 8.104765 7.984353 6.239277 7.657291 2.005075 4.854822 5.234702 5.736287 4.358987 3.274654 1.092394 5.433498 2.165117 6.335814 5.278324 6.985026 6.145899 2.821166 4.615880 6.964305 6.036357 6.844848 6.562937 3.534242 3.765900 0.000000 6.455280 6.614404 5.141664 6.624379 2.072949 4.844731 4.499196 6.299991 3.890324 2.646457 1.099642 4.294381 2.171086 4.976797 4.118287 5.427826 6.162738 3.503405 5.034303 5.729205 4.648439 5.274479 6.891476 2.338979 3.257712 1.774825 0.000000 7.648204 6.273722 4.542833 6.534346 2.821149 4.992033 5.190659 6.078436 4.291652 2.791643 2.163242 5.222937 1.095854 5.472761 5.654238 6.090698 6.366399 2.167660 4.854084 5.596778 6.250610 6.447667 6.886491 2.766484 2.442473 3.068967 2.478915 0.000000 8.380019 7.850852 6.195061 8.089386 3.388834 6.088237 6.363751 6.961154 5.457068 3.980226 2.125275 6.349151 1.096020 6.783049 6.450717 7.262808 7.480644 2.167637 5.783792 7.144278 6.949060 7.335506 7.899542 3.960729 3.917197 2.461166 2.454363 1.748335 0.000000 4.878883 5.753844 4.999658 5.017008 3.862135 4.288777 2.624426 6.294641 3.247020 3.680647 4.522417 2.141675 5.852159 3.390196 1.083080 3.868110 4.875696 6.801574 5.342669 4.659831 2.149657 3.387952 6.047430 3.356596 4.735753 4.896690 4.044516 5.850279 6.447298 0.000000 2.860753 2.342596 3.677192 3.688170 6.553168 6.626407 4.598608 8.783954 5.375108 5.414074 6.879948 3.413888 7.331039 2.150856 3.865969 1.080879 7.174594 8.469943 7.769429 2.706984 3.395220 2.146629 8.459775 4.537067 5.734844 7.815750 6.203465 6.577408 7.825540 4.948989 0.000000 8.294291 5.775881 4.520494 3.758876 4.891362 2.155818 2.594165 3.324965 2.777578 4.260105 6.297668 3.886332 7.090372 4.677511 4.758506 5.992980 1.075016 7.172290 3.247731 4.528755 6.053311 6.570596 2.240755 4.855531 4.590898 6.777680 6.583026 6.949545 8.123040 4.643353 6.728537 0.000000 10.144556 8.340225 6.383195 8.316354 4.031909 5.865830 6.893921 6.028093 5.735244 4.456111 3.501837 7.297707 2.176850 7.694230 7.780524 8.484636 7.149739 1.092514 5.110414 7.608290 8.558400 8.881906 7.196141 4.911421 3.874758 3.801378 4.329885 2.516309 2.498456 7.767329 8.978551 7.993199 0.000000 10.122574 8.856585 6.837516 8.527691 3.302459 5.404924 6.558432 5.455083 5.380248 4.241640 2.798381 7.060191 2.178206 7.759860 7.324568 8.596776 6.668237 1.093990 4.568285 7.920375 8.200453 8.791793 6.657980 4.834373 4.038436 2.622217 3.810290 3.082037 2.542242 7.072420 9.270657 7.550527 1.769042 0.000000 9.534703 7.488646 5.382579 7.075774 2.755892 4.163569 5.452881 4.305661 4.221057 3.174994 2.855230 6.087637 2.180178 6.654715 6.659442 7.639330 5.419931 1.092475 3.349911 6.560456 7.638502 8.078370 5.449854 3.930251 2.639978 3.236003 3.847158 2.524723 3.082331 6.565714 8.245253 6.300264 1.763211 1.763137 0.000000 9.286990 7.038483 4.915929 5.983358 2.414532 2.160082 4.065492 2.125289 2.824875 2.679297 3.512805 5.115423 3.797780 5.950799 5.775938 7.169036 3.252848 3.257890 1.076538 5.863399 7.019304 7.627856 3.196118 3.766175 2.529387 3.817658 4.401819 4.042984 4.836815 5.523249 7.911354 4.225379 4.081253 3.498002 2.319523 0.000000 2.867009 6.015483 6.005418 6.038329 5.668574 6.555346 4.567866 8.663482 5.314173 5.375187 5.832470 3.410537 6.997218 3.871010 2.150472 3.394902 7.182206 8.264048 7.621392 5.377172 1.082565 2.149100 8.425031 4.605543 6.321105 6.264397 4.960137 6.843249 7.307652 2.483984 4.286110 6.827642 9.107273 8.615926 8.249517 7.675154 0.000000 10.926037 8.045515 6.452608 6.107290 5.931572 3.248898 5.007293 2.154671 4.576533 5.700646 7.321005 6.398991 7.883207 7.212771 7.212052 8.581002 2.194776 7.415204 3.165327 6.857551 8.576200 9.177168 1.078572 6.622693 5.729780 7.575256 7.956381 7.941577 8.944741 6.903128 9.286613 2.763879 8.134501 7.587623 6.405563 4.178913 9.283415 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3118220 0.1471671 0.1236927 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= 1.01D-06 NBF= 604 NBsUse= 603 1.00D-06 EigRej= 4.76D-07 NBFU= 603 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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19021632221 -1580.19021632 1 1.574898013739e+03 -7.982239102548e+03 2.693975969976e+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. PT686.900S Fri Dec 10 21:22:12 2021 GINC-DEPAZ19 PAULAPLA 10-Dec-2021 0 Wavefunction triflumizole_E CONF178 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.1902163 RMSD=5.011e-09 Dipole=-0.5457408,1.5453765,0.0426664 Quadrupole=-12.9997877,8.5432995,4.4564883,5.8296282,-4.4303765,-2.5653252 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.0749466774 1.5308153499 0.4690998976 0 -2.169344503 -1.6834711411 -2.3724788735 0 -0.1361364458 -1.0050098441 -2.0069486319 0 -0.9228188209 -2.725029801 -0.9332615702 0 2.300351333 1.8594339458 0.4652036253 0 2.6199169707 -1.0565304686 0.7283341906 0 0.3472037606 -0.8767703441 0.9344845144 0 4.79437572 -1.5429752877 0.7832038563 0 1.4255398938 -0.3614002687 0.5027833105 0 1.5339603676 0.9317904748 -0.283680797 0 2.1254599169 3.2227974515 0.0598674213 0 -0.9022760771 -0.2705984476 0.7727874775 0 2.614642556 3.5246598376 -1.3559756337 0 -1.7438424491 -0.5823822373 -0.3120794648 0 -1.3841880132 0.5974552278 1.7611720706 0 -3.0207137195 -0.0290779267 -0.4035418109 0 2.7315116719 -2.3281756108 1.2905846312 0 4.0820518788 3.1551530966 -1.5838475964 0 3.9167538661 -0.6421643304 0.4479047218 0 -1.2524597883 -1.5027901006 -1.3984989503 0 -2.6542727349 1.1526860679 1.6718943778 0 -3.4672004483 0.8343865212 0.587795377 0 4.064386178 -2.6013992411 1.3075281451 0 0.5237282925 1.3113364587 -0.4650296802 0 1.9920411119 0.7176408134 -1.2584561892 0 2.699846977 3.7972394201 0.790223391 0 1.0659287568 3.497540743 0.1653281228 0 1.9785938824 3.0147687606 -2.0883340906 0 2.4645965606 4.5970536009 -1.5254395696 0 -0.7450055995 0.8276752092 2.6046809642 0 -3.6571859227 -0.2694985079 -1.2434229171 0 1.8590650118 -2.8803805476 1.5898590242 0 4.4080662001 3.4401072763 -2.5868937607 0 4.7317702465 3.6579135246 -0.861411998 0 4.2428219754 2.0798417818 -1.4772616515 0 4.1249617721 0.3346148487 0.0460507916 0 -3.0132675111 1.8265826414 2.4393138546 0 4.5525321852 -3.4962958994 1.6599345345 Gaussian 16 10-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 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/gas/CONF178/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triflumizole_E CONF178 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 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 2133.2160565752 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 -0.0411540646 0.000000 5.181576 0.000000 6.078904 2.174364 0.000000 6.108928 2.170257 2.174889 0.000000 7.382616 6.370463 4.500339 5.775971 0.000000 8.122345 5.739784 3.883331 4.253912 2.945201 0.000000 5.950863 4.233177 2.983637 2.918475 3.394381 2.289113 0.000000 10.341681 7.646664 5.690721 6.085213 4.230564 2.228881 4.499339 0.000000 6.770372 4.789384 3.025198 3.628189 2.387218 1.400220 1.270740 3.581035 0.000000 6.678560 4.991707 3.083840 4.453095 1.417288 2.481309 2.482581 4.230014 1.517440 0.000000 7.407842 6.959391 5.221197 6.756845 1.433054 4.359356 4.553417 5.509893 3.678660 2.390943 0.000000 4.555052 3.673469 2.975443 2.989190 3.858558 3.609087 1.398138 5.837028 2.345181 2.914981 4.677527 0.000000 8.150834 7.144539 5.339331 7.193813 2.487660 5.033059 5.455279 5.916777 4.468827 3.006769 1.528081 5.595028 0.000000 4.021455 2.374594 2.374008 2.377159 4.787707 4.511061 2.452154 6.698558 3.279911 3.610750 5.439599 1.407970 6.078972 0.000000 4.020238 4.786039 4.280685 4.302527 4.104626 4.453682 2.419601 6.611544 3.224518 3.578937 4.701541 1.400950 5.854552 2.412414 0.000000 2.722984 2.708978 3.441532 3.456866 5.712699 5.844101 3.721796 8.048346 4.549839 4.656468 6.105124 2.435131 6.730039 1.394601 2.785094 0.000000 8.746853 6.152404 4.565950 4.296175 4.289898 1.394869 2.813949 2.264814 2.488855 3.813112 5.717977 4.207868 6.424455 5.064101 5.071465 6.422150 0.000000 9.523848 7.944443 5.939620 7.749100 3.008647 5.022181 6.045452 5.308743 4.876190 3.623057 2.556292 6.490996 1.530278 7.037585 6.900055 7.872848 6.336656 0.000000 9.250566 6.788187 4.752250 5.446780 2.978431 1.390009 3.610192 1.301578 2.507586 2.947924 4.277527 4.844240 4.723548 5.711699 5.600117 7.016359 2.226554 4.309868 0.000000 5.225141 1.349800 1.365348 1.348695 5.234540 4.440481 2.897177 6.428504 3.476971 3.864471 5.989019 2.520994 6.342834 1.506292 3.796301 2.507686 4.876931 7.084335 5.556137 0.000000 2.729351 4.963456 4.952832 4.982113 5.148193 5.795517 3.697476 7.971118 4.506013 4.627566 5.452507 2.429738 6.523475 2.788458 1.389017 2.416253 6.424054 7.745179 6.920840 4.294642 0.000000 1.756118 4.097226 4.605656 4.632163 5.859215 6.375603 4.194989 8.599051 5.037464 5.077457 6.104184 2.798937 6.928537 2.405612 2.402476 1.388406 6.994265 8.191044 7.531438 3.783231 1.391918 0.000000 10.065067 7.296879 5.583781 5.468879 4.870355 2.192847 4.114724 1.388547 3.553691 4.628005 6.263973 5.512378 6.835540 6.358858 6.334463 7.729375 1.360696 6.441914 2.144609 6.066166 7.704953 8.309479 0.000000 5.680311 4.456442 2.859789 4.313235 2.078974 3.380077 2.603385 5.286172 2.132598 1.094309 2.548479 2.463371 3.172461 2.958284 3.017573 3.789929 4.604621 4.160899 4.020228 3.456229 3.832924 4.154929 5.566661 0.000000 7.320384 4.931888 2.838469 4.522625 2.090395 2.736649 3.171218 4.139063 2.141779 1.098128 2.834006 3.671463 2.876890 4.067249 4.531172 5.139667 4.039978 3.227304 2.909511 3.934045 5.510395 5.764165 4.679200 1.771424 0.000000 8.104765 7.984353 6.239277 7.657291 2.005075 4.854822 5.234702 5.736287 4.358987 3.274654 1.092394 5.433498 2.165117 6.335814 5.278324 6.985026 6.145899 2.821166 4.615880 6.964305 6.036357 6.844848 6.562937 3.534242 3.765900 0.000000 6.455280 6.614404 5.141664 6.624379 2.072949 4.844731 4.499196 6.299991 3.890324 2.646457 1.099642 4.294381 2.171086 4.976797 4.118287 5.427826 6.162738 3.503405 5.034303 5.729205 4.648439 5.274479 6.891476 2.338979 3.257712 1.774825 0.000000 7.648204 6.273722 4.542833 6.534346 2.821149 4.992033 5.190659 6.078436 4.291652 2.791643 2.163242 5.222937 1.095854 5.472761 5.654238 6.090698 6.366399 2.167660 4.854084 5.596778 6.250610 6.447667 6.886491 2.766484 2.442473 3.068967 2.478915 0.000000 8.380019 7.850852 6.195061 8.089386 3.388834 6.088237 6.363751 6.961154 5.457068 3.980226 2.125275 6.349151 1.096020 6.783049 6.450717 7.262808 7.480644 2.167637 5.783792 7.144278 6.949060 7.335506 7.899542 3.960729 3.917197 2.461166 2.454363 1.748335 0.000000 4.878883 5.753844 4.999658 5.017008 3.862135 4.288777 2.624426 6.294641 3.247020 3.680647 4.522417 2.141675 5.852159 3.390196 1.083080 3.868110 4.875696 6.801574 5.342669 4.659831 2.149657 3.387952 6.047430 3.356596 4.735753 4.896690 4.044516 5.850279 6.447298 0.000000 2.860753 2.342596 3.677192 3.688170 6.553168 6.626407 4.598608 8.783954 5.375108 5.414074 6.879948 3.413888 7.331039 2.150856 3.865969 1.080879 7.174594 8.469943 7.769429 2.706984 3.395220 2.146629 8.459775 4.537067 5.734844 7.815750 6.203465 6.577408 7.825540 4.948989 0.000000 8.294291 5.775881 4.520494 3.758876 4.891362 2.155818 2.594165 3.324965 2.777578 4.260105 6.297668 3.886332 7.090372 4.677511 4.758506 5.992980 1.075016 7.172290 3.247731 4.528755 6.053311 6.570596 2.240755 4.855531 4.590898 6.777680 6.583026 6.949545 8.123040 4.643353 6.728537 0.000000 10.144556 8.340225 6.383195 8.316354 4.031909 5.865830 6.893921 6.028093 5.735244 4.456111 3.501837 7.297707 2.176850 7.694230 7.780524 8.484636 7.149739 1.092514 5.110414 7.608290 8.558400 8.881906 7.196141 4.911421 3.874758 3.801378 4.329885 2.516309 2.498456 7.767329 8.978551 7.993199 0.000000 10.122574 8.856585 6.837516 8.527691 3.302459 5.404924 6.558432 5.455083 5.380248 4.241640 2.798381 7.060191 2.178206 7.759860 7.324568 8.596776 6.668237 1.093990 4.568285 7.920375 8.200453 8.791793 6.657980 4.834373 4.038436 2.622217 3.810290 3.082037 2.542242 7.072420 9.270657 7.550527 1.769042 0.000000 9.534703 7.488646 5.382579 7.075774 2.755892 4.163569 5.452881 4.305661 4.221057 3.174994 2.855230 6.087637 2.180178 6.654715 6.659442 7.639330 5.419931 1.092475 3.349911 6.560456 7.638502 8.078370 5.449854 3.930251 2.639978 3.236003 3.847158 2.524723 3.082331 6.565714 8.245253 6.300264 1.763211 1.763137 0.000000 9.286990 7.038483 4.915929 5.983358 2.414532 2.160082 4.065492 2.125289 2.824875 2.679297 3.512805 5.115423 3.797780 5.950799 5.775938 7.169036 3.252848 3.257890 1.076538 5.863399 7.019304 7.627856 3.196118 3.766175 2.529387 3.817658 4.401819 4.042984 4.836815 5.523249 7.911354 4.225379 4.081253 3.498002 2.319523 0.000000 2.867009 6.015483 6.005418 6.038329 5.668574 6.555346 4.567866 8.663482 5.314173 5.375187 5.832470 3.410537 6.997218 3.871010 2.150472 3.394902 7.182206 8.264048 7.621392 5.377172 1.082565 2.149100 8.425031 4.605543 6.321105 6.264397 4.960137 6.843249 7.307652 2.483984 4.286110 6.827642 9.107273 8.615926 8.249517 7.675154 0.000000 10.926037 8.045515 6.452608 6.107290 5.931572 3.248898 5.007293 2.154671 4.576533 5.700646 7.321005 6.398991 7.883207 7.212771 7.212052 8.581002 2.194776 7.415204 3.165327 6.857551 8.576200 9.177168 1.078572 6.622693 5.729780 7.575256 7.956381 7.941577 8.944741 6.903128 9.286613 2.763879 8.134501 7.587623 6.405563 4.178913 9.283415 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3118220 0.1471671 0.1236927 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= 1.01D-06 NBF= 604 NBsUse= 603 1.00D-06 EigRej= 4.76D-07 NBFU= 603 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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19021632221 -1580.19021632225 -0.000000000045 -1580.19021632 2 1.574898013726e+03 -7.982239101804e+03 2.693975969245e+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 4.1039 302.12 0.0034 0.000 88 90 0.62174 88 91 -0.19860 89 90 -0.22086 -1580.03940247 2 Singlet-A 4.2920 288.88 0.0485 0.000 88 90 0.23179 89 90 0.64550 89 91 -0.13611 3 Singlet-A 4.5948 269.83 0.0571 0.000 84 92 0.18838 88 90 0.17312 88 91 0.55490 88 92 -0.11853 89 91 -0.29956 4 Singlet-A 4.7217 262.58 0.0064 0.000 88 91 0.29361 89 90 0.12749 89 91 0.61498 5 Singlet-A 4.9974 248.10 0.0017 0.000 87 90 0.62303 87 91 -0.29373 6 Singlet-A 5.0454 245.74 0.0062 0.000 89 92 0.69770 7 Singlet-A 5.1448 240.99 0.4718 0.000 84 90 -0.13977 85 90 -0.10592 86 90 0.34281 88 91 0.11062 88 92 0.55846 8 Singlet-A 5.2134 237.82 0.0263 0.000 85 90 0.62508 85 91 -0.21334 86 90 -0.11565 88 92 0.18762 9 Singlet-A 5.3798 230.46 0.0198 0.000 84 90 0.14505 85 90 0.16862 86 90 0.55403 86 91 0.24176 88 92 -0.22539 10 Singlet-A 5.6155 220.79 0.1507 0.000 84 90 -0.21157 86 90 -0.11147 86 91 0.59347 86 92 0.12391 87 91 0.15290 PT40593.600S Fri Dec 10 21:50:25 2021 GINC-DEPAZ19 PAULAPLA 10-Dec-2021 0 Electronic spectrum triflumizole_E CONF178 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.1902163 RMSD=5.849e-10 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.0749466774 1.5308153499 0.4690998976 0 -2.169344503 -1.6834711411 -2.3724788735 0 -0.1361364458 -1.0050098441 -2.0069486319 0 -0.9228188209 -2.725029801 -0.9332615702 0 2.300351333 1.8594339458 0.4652036253 0 2.6199169707 -1.0565304686 0.7283341906 0 0.3472037606 -0.8767703441 0.9344845144 0 4.79437572 -1.5429752877 0.7832038563 0 1.4255398938 -0.3614002687 0.5027833105 0 1.5339603676 0.9317904748 -0.283680797 0 2.1254599169 3.2227974515 0.0598674213 0 -0.9022760771 -0.2705984476 0.7727874775 0 2.614642556 3.5246598376 -1.3559756337 0 -1.7438424491 -0.5823822373 -0.3120794648 0 -1.3841880132 0.5974552278 1.7611720706 0 -3.0207137195 -0.0290779267 -0.4035418109 0 2.7315116719 -2.3281756108 1.2905846312 0 4.0820518788 3.1551530966 -1.5838475964 0 3.9167538661 -0.6421643304 0.4479047218 0 -1.2524597883 -1.5027901006 -1.3984989503 0 -2.6542727349 1.1526860679 1.6718943778 0 -3.4672004483 0.8343865212 0.587795377 0 4.064386178 -2.6013992411 1.3075281451 0 0.5237282925 1.3113364587 -0.4650296802 0 1.9920411119 0.7176408134 -1.2584561892 0 2.699846977 3.7972394201 0.790223391 0 1.0659287568 3.497540743 0.1653281228 0 1.9785938824 3.0147687606 -2.0883340906 0 2.4645965606 4.5970536009 -1.5254395696 0 -0.7450055995 0.8276752092 2.6046809642 0 -3.6571859227 -0.2694985079 -1.2434229171 0 1.8590650118 -2.8803805476 1.5898590242 0 4.4080662001 3.4401072763 -2.5868937607 0 4.7317702465 3.6579135246 -0.861411998 0 4.2428219754 2.0798417818 -1.4772616515 0 4.1249617721 0.3346148487 0.0460507916 0 -3.0132675111 1.8265826414 2.4393138546 0 4.5525321852 -3.4962958994 1.6599345345 Gaussian 16 10-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 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/gas/CONF178/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triflumizole_E CONF178 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 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 2133.2160565752 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 -0.0411540646 0.000000 5.181576 0.000000 6.078904 2.174364 0.000000 6.108928 2.170257 2.174889 0.000000 7.382616 6.370463 4.500339 5.775971 0.000000 8.122345 5.739784 3.883331 4.253912 2.945201 0.000000 5.950863 4.233177 2.983637 2.918475 3.394381 2.289113 0.000000 10.341681 7.646664 5.690721 6.085213 4.230564 2.228881 4.499339 0.000000 6.770372 4.789384 3.025198 3.628189 2.387218 1.400220 1.270740 3.581035 0.000000 6.678560 4.991707 3.083840 4.453095 1.417288 2.481309 2.482581 4.230014 1.517440 0.000000 7.407842 6.959391 5.221197 6.756845 1.433054 4.359356 4.553417 5.509893 3.678660 2.390943 0.000000 4.555052 3.673469 2.975443 2.989190 3.858558 3.609087 1.398138 5.837028 2.345181 2.914981 4.677527 0.000000 8.150834 7.144539 5.339331 7.193813 2.487660 5.033059 5.455279 5.916777 4.468827 3.006769 1.528081 5.595028 0.000000 4.021455 2.374594 2.374008 2.377159 4.787707 4.511061 2.452154 6.698558 3.279911 3.610750 5.439599 1.407970 6.078972 0.000000 4.020238 4.786039 4.280685 4.302527 4.104626 4.453682 2.419601 6.611544 3.224518 3.578937 4.701541 1.400950 5.854552 2.412414 0.000000 2.722984 2.708978 3.441532 3.456866 5.712699 5.844101 3.721796 8.048346 4.549839 4.656468 6.105124 2.435131 6.730039 1.394601 2.785094 0.000000 8.746853 6.152404 4.565950 4.296175 4.289898 1.394869 2.813949 2.264814 2.488855 3.813112 5.717977 4.207868 6.424455 5.064101 5.071465 6.422150 0.000000 9.523848 7.944443 5.939620 7.749100 3.008647 5.022181 6.045452 5.308743 4.876190 3.623057 2.556292 6.490996 1.530278 7.037585 6.900055 7.872848 6.336656 0.000000 9.250566 6.788187 4.752250 5.446780 2.978431 1.390009 3.610192 1.301578 2.507586 2.947924 4.277527 4.844240 4.723548 5.711699 5.600117 7.016359 2.226554 4.309868 0.000000 5.225141 1.349800 1.365348 1.348695 5.234540 4.440481 2.897177 6.428504 3.476971 3.864471 5.989019 2.520994 6.342834 1.506292 3.796301 2.507686 4.876931 7.084335 5.556137 0.000000 2.729351 4.963456 4.952832 4.982113 5.148193 5.795517 3.697476 7.971118 4.506013 4.627566 5.452507 2.429738 6.523475 2.788458 1.389017 2.416253 6.424054 7.745179 6.920840 4.294642 0.000000 1.756118 4.097226 4.605656 4.632163 5.859215 6.375603 4.194989 8.599051 5.037464 5.077457 6.104184 2.798937 6.928537 2.405612 2.402476 1.388406 6.994265 8.191044 7.531438 3.783231 1.391918 0.000000 10.065067 7.296879 5.583781 5.468879 4.870355 2.192847 4.114724 1.388547 3.553691 4.628005 6.263973 5.512378 6.835540 6.358858 6.334463 7.729375 1.360696 6.441914 2.144609 6.066166 7.704953 8.309479 0.000000 5.680311 4.456442 2.859789 4.313235 2.078974 3.380077 2.603385 5.286172 2.132598 1.094309 2.548479 2.463371 3.172461 2.958284 3.017573 3.789929 4.604621 4.160899 4.020228 3.456229 3.832924 4.154929 5.566661 0.000000 7.320384 4.931888 2.838469 4.522625 2.090395 2.736649 3.171218 4.139063 2.141779 1.098128 2.834006 3.671463 2.876890 4.067249 4.531172 5.139667 4.039978 3.227304 2.909511 3.934045 5.510395 5.764165 4.679200 1.771424 0.000000 8.104765 7.984353 6.239277 7.657291 2.005075 4.854822 5.234702 5.736287 4.358987 3.274654 1.092394 5.433498 2.165117 6.335814 5.278324 6.985026 6.145899 2.821166 4.615880 6.964305 6.036357 6.844848 6.562937 3.534242 3.765900 0.000000 6.455280 6.614404 5.141664 6.624379 2.072949 4.844731 4.499196 6.299991 3.890324 2.646457 1.099642 4.294381 2.171086 4.976797 4.118287 5.427826 6.162738 3.503405 5.034303 5.729205 4.648439 5.274479 6.891476 2.338979 3.257712 1.774825 0.000000 7.648204 6.273722 4.542833 6.534346 2.821149 4.992033 5.190659 6.078436 4.291652 2.791643 2.163242 5.222937 1.095854 5.472761 5.654238 6.090698 6.366399 2.167660 4.854084 5.596778 6.250610 6.447667 6.886491 2.766484 2.442473 3.068967 2.478915 0.000000 8.380019 7.850852 6.195061 8.089386 3.388834 6.088237 6.363751 6.961154 5.457068 3.980226 2.125275 6.349151 1.096020 6.783049 6.450717 7.262808 7.480644 2.167637 5.783792 7.144278 6.949060 7.335506 7.899542 3.960729 3.917197 2.461166 2.454363 1.748335 0.000000 4.878883 5.753844 4.999658 5.017008 3.862135 4.288777 2.624426 6.294641 3.247020 3.680647 4.522417 2.141675 5.852159 3.390196 1.083080 3.868110 4.875696 6.801574 5.342669 4.659831 2.149657 3.387952 6.047430 3.356596 4.735753 4.896690 4.044516 5.850279 6.447298 0.000000 2.860753 2.342596 3.677192 3.688170 6.553168 6.626407 4.598608 8.783954 5.375108 5.414074 6.879948 3.413888 7.331039 2.150856 3.865969 1.080879 7.174594 8.469943 7.769429 2.706984 3.395220 2.146629 8.459775 4.537067 5.734844 7.815750 6.203465 6.577408 7.825540 4.948989 0.000000 8.294291 5.775881 4.520494 3.758876 4.891362 2.155818 2.594165 3.324965 2.777578 4.260105 6.297668 3.886332 7.090372 4.677511 4.758506 5.992980 1.075016 7.172290 3.247731 4.528755 6.053311 6.570596 2.240755 4.855531 4.590898 6.777680 6.583026 6.949545 8.123040 4.643353 6.728537 0.000000 10.144556 8.340225 6.383195 8.316354 4.031909 5.865830 6.893921 6.028093 5.735244 4.456111 3.501837 7.297707 2.176850 7.694230 7.780524 8.484636 7.149739 1.092514 5.110414 7.608290 8.558400 8.881906 7.196141 4.911421 3.874758 3.801378 4.329885 2.516309 2.498456 7.767329 8.978551 7.993199 0.000000 10.122574 8.856585 6.837516 8.527691 3.302459 5.404924 6.558432 5.455083 5.380248 4.241640 2.798381 7.060191 2.178206 7.759860 7.324568 8.596776 6.668237 1.093990 4.568285 7.920375 8.200453 8.791793 6.657980 4.834373 4.038436 2.622217 3.810290 3.082037 2.542242 7.072420 9.270657 7.550527 1.769042 0.000000 9.534703 7.488646 5.382579 7.075774 2.755892 4.163569 5.452881 4.305661 4.221057 3.174994 2.855230 6.087637 2.180178 6.654715 6.659442 7.639330 5.419931 1.092475 3.349911 6.560456 7.638502 8.078370 5.449854 3.930251 2.639978 3.236003 3.847158 2.524723 3.082331 6.565714 8.245253 6.300264 1.763211 1.763137 0.000000 9.286990 7.038483 4.915929 5.983358 2.414532 2.160082 4.065492 2.125289 2.824875 2.679297 3.512805 5.115423 3.797780 5.950799 5.775938 7.169036 3.252848 3.257890 1.076538 5.863399 7.019304 7.627856 3.196118 3.766175 2.529387 3.817658 4.401819 4.042984 4.836815 5.523249 7.911354 4.225379 4.081253 3.498002 2.319523 0.000000 2.867009 6.015483 6.005418 6.038329 5.668574 6.555346 4.567866 8.663482 5.314173 5.375187 5.832470 3.410537 6.997218 3.871010 2.150472 3.394902 7.182206 8.264048 7.621392 5.377172 1.082565 2.149100 8.425031 4.605543 6.321105 6.264397 4.960137 6.843249 7.307652 2.483984 4.286110 6.827642 9.107273 8.615926 8.249517 7.675154 0.000000 10.926037 8.045515 6.452608 6.107290 5.931572 3.248898 5.007293 2.154671 4.576533 5.700646 7.321005 6.398991 7.883207 7.212771 7.212052 8.581002 2.194776 7.415204 3.165327 6.857551 8.576200 9.177168 1.078572 6.622693 5.729780 7.575256 7.956381 7.941577 8.944741 6.903128 9.286613 2.763879 8.134501 7.587623 6.405563 4.178913 9.283415 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3118220 0.1471671 0.1236927 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= 1.18D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 8.71D-07 NBFU= 1036 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= 1158 1156 1156 1156 1158 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19440662413 -1580.23306906724 -0.038662443118 -1580.27170873779 -0.038639670543 -1580.27245078402 -0.000742046233 -1580.27251343833 -0.000062654311 -1580.27252079068 -0.000007352345 -1580.27252259341 -0.000001802736 -1580.27252266283 -0.000000069418 -1580.27252269172 -0.000000028895 -1580.27252269222 -0.000000000497 -1580.27252269253 -0.000000000311 -1580.27252269246 0.000000000070 -1580.27252269243 0.000000000031 -1580.27252269 13 1.574513366233e+03 -7.982438395114e+03 2.694477603678e+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. PT40228.400S Fri Dec 10 22:18:22 2021 GINC-DEPAZ19 PAULAPLA 10-Dec-2021 0 Single Point triflumizole_E CONF178 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2725227 RMSD=2.334e-09 Dipole=-0.4772292,1.4844575,0.0360842 Quadrupole=-12.8109597,8.3700808,4.4408789,5.944888,-4.2375747,-2.4663086 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.0749466774 1.5308153499 0.4690998976 0 -2.169344503 -1.6834711411 -2.3724788735 0 -0.1361364458 -1.0050098441 -2.0069486319 0 -0.9228188209 -2.725029801 -0.9332615702 0 2.300351333 1.8594339458 0.4652036253 0 2.6199169707 -1.0565304686 0.7283341906 0 0.3472037606 -0.8767703441 0.9344845144 0 4.79437572 -1.5429752877 0.7832038563 0 1.4255398938 -0.3614002687 0.5027833105 0 1.5339603676 0.9317904748 -0.283680797 0 2.1254599169 3.2227974515 0.0598674213 0 -0.9022760771 -0.2705984476 0.7727874775 0 2.614642556 3.5246598376 -1.3559756337 0 -1.7438424491 -0.5823822373 -0.3120794648 0 -1.3841880132 0.5974552278 1.7611720706 0 -3.0207137195 -0.0290779267 -0.4035418109 0 2.7315116719 -2.3281756108 1.2905846312 0 4.0820518788 3.1551530966 -1.5838475964 0 3.9167538661 -0.6421643304 0.4479047218 0 -1.2524597883 -1.5027901006 -1.3984989503 0 -2.6542727349 1.1526860679 1.6718943778 0 -3.4672004483 0.8343865212 0.587795377 0 4.064386178 -2.6013992411 1.3075281451 0 0.5237282925 1.3113364587 -0.4650296802 0 1.9920411119 0.7176408134 -1.2584561892 0 2.699846977 3.7972394201 0.790223391 0 1.0659287568 3.497540743 0.1653281228 0 1.9785938824 3.0147687606 -2.0883340906 0 2.4645965606 4.5970536009 -1.5254395696 0 -0.7450055995 0.8276752092 2.6046809642 0 -3.6571859227 -0.2694985079 -1.2434229171 0 1.8590650118 -2.8803805476 1.5898590242 0 4.4080662001 3.4401072763 -2.5868937607 0 4.7317702465 3.6579135246 -0.861411998 0 4.2428219754 2.0798417818 -1.4772616515 0 4.1249617721 0.3346148487 0.0460507916 0 -3.0132675111 1.8265826414 2.4393138546 0 4.5525321852 -3.4962958994 1.6599345345