Gaussian 16 GINC-DEPAZ15 PAULAPLA Optimization triflumizole_E CONF53 water EM64L-G16RevC.01 13-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2950943/Gau-9193.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950943/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF53/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triflumizole_E CONF53 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.729 1.3423 1.3344 1.3378 1.3966 1.418 1.4004 1.3824 1.368 1.2649 1.3918 1.2958 1.3744 1.5116 1.0951 1.0941 1.5121 1.0992 1.0972 1.4003 1.3933 1.5218 1.0933 1.0925 1.3897 1.4987 1.3813 1.0817 1.3821 1.0805 1.3542 1.0748 1.0904 1.0924 1.0896 1.0777 1.3852 1.0812 1.0778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 113.3828 128.7546 124.8182 106.3623 125.4302 105.5607 125.7243 115.4624 118.8116 112.9443 112.838 107.5971 107.2803 109.0579 106.9156 109.4123 110.9432 109.9138 109.1125 110.6882 106.7445 122.5361 118.5738 118.6971 113.4621 109.7643 106.9059 110.3287 109.8739 106.1999 120.1585 120.3948 119.4302 121.2028 119.2615 119.5325 119.8477 120.7321 119.4202 105.3755 123.4696 131.0586 110.8242 111.3501 111.9432 107.4712 107.4559 107.5842 111.948 122.8463 125.1685 106.5305 106.5788 112.357 106.9067 112.2093 111.8639 119.2953 119.8017 120.9029 119.4585 119.7842 120.7535 110.7417 121.861 127.3951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -67.601 54.2888 171.9849 170.8878 50.451 -67.3727 -31.6024 148.8807 145.0568 -34.4601 177.3895 -5.8267 0.2475 177.0313 -176.8183 1.0661 0.467 178.3514 -4.8457 174.6565 -80.5893 104.5275 -0.9632 -178.7889 1.1278 -178.3665 -40.9556 -165.9214 78.6202 139.492 14.5262 -100.9322 -61.6057 62.3378 177.1126 59.9421 -176.1144 -61.3396 177.1221 -58.9344 55.8404 -176.8686 1.6447 -1.9914 176.5219 177.4948 -3.1553 2.4121 -178.2381 -174.0826 -54.5083 65.9679 62.2816 -178.1441 -57.6679 -54.4803 65.0941 -174.4298 0.2688 -179.7239 -178.2588 1.7485 65.0996 -174.8853 -54.7335 -116.3763 3.6388 123.7906 -1.0792 179.0409 179.5727 -0.3072 -179.6082 1.107 0.3846 -178.9002 -0.8441 178.6152 -177.2857 2.1736 -179.9925 -0.71 -0.1139 179.1686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2200.6639479396 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= 1.03D-06 NBF= 604 NBsUse= 603 1.00D-06 EigRej= 5.46D-07 NBFU= 603 Berny optimization. local minimum Step number 10 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00390 0.00535 0.00664 0.00837 0.01207 0.01534 0.01643 0.01724 0.01815 0.02139 0.02169 0.02245 0.02261 0.02273 0.02299 0.02302 0.02315 0.02317 0.02388 0.02485 0.02539 0.02924 0.03229 0.03638 0.04301 0.04957 0.05404 0.05575 0.05602 0.05667 0.06491 0.06932 0.07676 0.08480 0.10503 0.10979 0.11306 0.11876 0.12286 0.13790 0.14270 0.15323 0.15953 0.15983 0.15997 0.16000 0.16001 0.16005 0.16038 0.16091 0.20514 0.21937 0.22057 0.22355 0.22687 0.23417 0.23961 0.24212 0.24571 0.24730 0.24948 0.24999 0.25001 0.25093 0.25571 0.27698 0.29301 0.30153 0.30551 0.31237 0.32867 0.33674 0.33940 0.34002 0.34267 0.34361 0.34469 0.34546 0.34568 0.34789 0.35207 0.35789 0.35847 0.35982 0.36245 0.36334 0.36664 0.37498 0.40311 0.42729 0.43239 0.44324 0.45653 0.45977 0.46565 0.47685 0.47965 0.48273 0.48839 0.49620 0.49786 0.53987 0.55218 0.56255 0.57335 0.57984 0.65693 0.88313 -1.21670962e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.33141 2.57110 2.55272 2.56799 2.67233 2.72508 2.67192 2.63670 2.60816 2.40487 2.65578 2.47235 2.62756 2.87151 2.06758 2.06674 2.86729 2.07480 2.07294 2.66079 2.64565 2.89258 2.07031 2.06971 2.63813 2.84292 2.62223 2.04627 2.61946 2.04254 2.57001 2.03025 2.06634 2.06941 2.06413 2.03527 2.62912 2.04549 2.03760 1.97864 2.24705 2.17882 1.85609 2.18497 1.84238 2.19724 2.01064 2.07509 1.97699 1.95551 1.86707 1.87768 1.89386 1.89037 1.89875 1.91409 1.90015 1.91728 1.94790 1.88548 2.13841 2.07173 2.06875 1.97212 1.90344 1.87273 1.92655 1.92201 1.86308 2.10272 2.10529 2.07509 2.11511 2.07462 2.09322 2.08383 2.09902 2.10034 1.84319 2.13929 2.29960 1.93683 1.93580 1.94108 1.88494 1.88314 1.87971 1.95132 2.13247 2.19882 1.85390 1.84909 1.96880 1.85696 1.96709 1.95896 2.07964 2.09807 2.10547 2.08133 2.08658 2.11524 1.93152 2.12416 2.22746 -1.17687 0.95126 3.02040 2.92804 0.83070 -1.22887 -0.55743 2.60689 2.52357 -0.59529 3.09167 -0.09490 0.00190 3.09851 -3.07992 0.02735 0.01244 3.11971 -0.08480 3.03330 -1.40331 1.83921 -0.02097 -3.12667 0.02224 -3.11007 -0.71295 -2.88401 1.35753 2.44967 0.27861 -1.76302 -1.11933 1.03013 3.04199 0.97604 3.12550 -1.14583 3.06690 -1.06682 0.94503 -3.08339 0.04450 -0.04256 3.08533 3.09447 -0.07037 0.04972 -3.11511 -3.07840 -0.98316 1.10830 1.06819 -3.11976 -1.02830 -0.98457 1.11067 -3.08105 0.00869 -3.13461 -3.11944 0.02046 1.10300 -3.08069 -0.98435 -2.05208 0.04741 2.14375 -0.02256 3.12058 -3.14067 0.00247 -3.13196 0.01959 0.01133 -3.12030 -0.01473 3.11690 -3.10550 0.02613 3.13873 -0.01285 -0.00441 3.12719 0.00001 0.00003 0.00005 0.00005 0.00005 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -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 -0.00001 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0.00014 0.00014 0.00009 0.00007 0.00007 -0.00015 -0.00015 0.00003 0.00003 -0.00017 -0.00018 -0.00022 -0.00035 -0.00036 -0.00040 0.00001 0.00002 0.00002 0.00003 0.00002 -0.00002 0.00003 -0.00001 -0.00030 -0.00014 -0.00015 0.00001 0.00005 0.00009 0.00004 0.00007 0.00005 0.00006 0.00008 0.00010 0.00011 0.00001 -0.00005 -0.00002 0.00006 -0.00000 0.00002 0.00000 0.00003 0.00006 -0.00004 -0.00002 0.00004 -0.00002 0.00001 -0.00000 0.00002 0.00004 -0.00002 -0.00000 -0.00002 -0.00005 -0.00001 0.00000 0.00000 -0.00002 -0.00006 0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00004 0.00003 -0.00000 -0.00003 0.00009 -0.00001 0.00000 -0.00005 0.00004 -0.00001 -0.00001 -0.00011 -0.00007 0.00005 0.00016 0.00003 -0.00001 0.00001 0.00001 -0.00005 0.00002 0.00009 -0.00004 -0.00006 0.00001 -0.00002 -0.00004 0.00001 -0.00002 0.00006 0.00005 0.00001 -0.00006 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00004 -0.00011 0.00006 -0.00003 -0.00003 -0.00001 0.00002 0.00004 0.00001 -0.00000 -0.00003 0.00002 -0.00006 0.00000 0.00008 -0.00003 0.00002 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00016 -0.00027 -0.00014 -0.00036 -0.00037 -0.00040 0.00021 0.00031 -0.00005 0.00006 -0.00015 -0.00029 0.00006 -0.00008 0.00043 0.00013 0.00022 -0.00007 -0.00004 -0.00015 -0.00005 0.00012 -0.00040 -0.00009 0.00045 0.00026 -0.00006 0.00001 -0.00016 0.00004 0.00011 -0.00006 0.00029 0.00030 0.00034 0.00030 0.00031 0.00035 0.00029 0.00030 0.00034 0.00026 0.00005 0.00010 -0.00012 -0.00019 -0.00017 -0.00003 -0.00001 0.00020 0.00019 0.00018 0.00021 0.00019 0.00019 0.00013 0.00012 0.00011 -0.00009 -0.00014 0.00012 0.00007 -0.00010 -0.00011 -0.00015 -0.00031 -0.00032 -0.00035 -0.00004 -0.00000 -0.00006 -0.00002 0.00001 0.00002 0.00007 0.00007 -0.00031 -0.00011 -0.00015 0.00005 0.00005 0.00005 0.00001 0.00001 3.33146 2.57116 2.55280 2.56809 2.67244 2.72509 2.67187 2.63668 2.60822 2.40487 2.65580 2.47236 2.62759 2.87157 2.06754 2.06672 2.86733 2.07478 2.07294 2.66078 2.64567 2.89263 2.07029 2.06971 2.63811 2.84287 2.62222 2.04627 2.61947 2.04253 2.56995 2.03026 2.06633 2.06940 2.06412 2.03528 2.62909 2.04549 2.03760 1.97868 2.24707 2.17882 1.85606 2.18506 1.84237 2.19724 2.01059 2.07514 1.97698 1.95550 1.86696 1.87761 1.89391 1.89053 1.89878 1.91408 1.90017 1.91728 1.94785 1.88550 2.13850 2.07169 2.06869 1.97212 1.90342 1.87268 1.92657 1.92199 1.86314 2.10277 2.10530 2.07503 2.11514 2.07460 2.09321 2.08381 2.09902 2.10035 1.84323 2.13918 2.29966 1.93680 1.93577 1.94107 1.88496 1.88318 1.87972 1.95132 2.13244 2.19885 1.85385 1.84909 1.96887 1.85693 1.96711 1.95895 2.07964 2.09809 2.10546 2.08131 2.08658 2.11525 1.93151 2.12418 2.22745 -1.17704 0.95100 3.02026 2.92769 0.83033 -1.22926 -0.55723 2.60720 2.52352 -0.59523 3.09152 -0.09520 0.00196 3.09843 -3.07949 0.02749 0.01266 3.11964 -0.08484 3.03315 -1.40335 1.83933 -0.02138 -3.12676 0.02269 -3.10981 -0.71301 -2.88400 1.35737 2.44971 0.27873 -1.76309 -1.11904 1.03043 3.04233 0.97634 3.12581 -1.14549 3.06719 -1.06652 0.94537 -3.08312 0.04455 -0.04246 3.08522 3.09428 -0.07053 0.04969 -3.11512 -3.07820 -0.98297 1.10848 1.06839 -3.11956 -1.02811 -0.98443 1.11080 -3.08094 0.00860 -3.13475 -3.11931 0.02053 1.10290 -3.08080 -0.98449 -2.05239 0.04709 2.14340 -0.02260 3.12058 -3.14073 0.00245 -3.13195 0.01961 0.01140 -3.12023 -0.01504 3.11679 -3.10564 0.02618 3.13878 -0.01280 -0.00440 3.12720 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000011 0.001377 0.000300 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.910347e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.7629 1.3606 1.3508 1.3589 1.4141 1.442 1.4139 1.3953 1.3802 1.2726 1.4054 1.3083 1.3904 1.5195 1.0941 1.0937 1.5173 1.0979 1.097 1.408 1.4 1.5307 1.0956 1.0952 1.396 1.5044 1.3876 1.0828 1.3862 1.0809 1.36 1.0744 1.0935 1.0951 1.0923 1.077 1.3913 1.0824 1.0783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.3678 128.7463 124.8374 106.3461 125.1894 105.5606 125.8924 115.2012 118.8941 113.273 112.0427 106.9751 107.5832 108.5104 108.3103 108.7903 109.6692 108.8707 109.8518 111.6065 108.0301 122.5221 118.7014 118.5307 112.9939 109.059 107.2993 110.3834 110.1228 106.7466 120.477 120.6243 118.8941 121.1871 118.8671 119.9325 119.3947 120.2648 120.3404 105.6069 122.5724 131.7576 110.9721 110.9129 111.2155 107.9991 107.896 107.6993 111.8025 122.1813 125.9834 106.2208 105.9451 112.8038 106.3961 112.7059 112.2403 119.1545 120.2107 120.6347 119.2512 119.5521 121.1943 110.6681 121.7055 127.6239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 -67.4299 54.5032 173.0563 167.7646 47.5958 -70.4089 -31.9384 149.364 144.5899 -34.1077 177.1398 -5.4375 0.1087 177.5315 -176.4662 1.5672 0.7127 178.7461 -4.8587 173.7953 -80.4035 105.3792 -1.2018 -179.1448 1.2744 -178.1941 -40.8491 -165.2418 77.781 140.356 15.9633 -101.0139 -64.133 59.0223 174.293 55.9227 179.078 -65.6513 175.7203 -61.1244 54.1463 -176.6651 2.5498 -2.4383 176.7766 177.2999 -4.0317 2.8489 -178.4826 -176.3791 -56.3308 63.5011 61.2026 -178.749 -58.9171 -56.4114 63.6369 -176.5312 0.4978 -179.5997 -178.7306 1.172 63.1973 -176.5107 -56.3991 -117.5756 2.7165 122.8281 -1.2927 178.7959 -179.9471 0.1415 -179.4483 1.1223 0.6492 -178.7802 -0.8438 178.5854 -177.932 1.4972 179.8361 -0.7362 -0.2528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0450207385 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.018108 0.000000 5.131289 2.145191 0.000000 6.061815 2.148562 2.146819 0.000000 9.073382 4.918278 6.851440 5.427369 0.000000 6.697346 2.893018 4.808691 4.138373 2.803901 0.000000 5.900017 3.064988 4.224968 2.872058 3.486482 2.372667 0.000000 7.742755 3.755674 5.707322 5.642018 4.051625 2.208053 4.535631 0.000000 6.747644 2.972699 4.672665 3.425948 2.425144 1.400374 1.264904 3.543710 0.000000 8.200908 3.908514 5.677718 4.089861 1.396623 2.462911 2.393259 4.188135 1.511562 0.000000 9.056654 5.810095 7.626630 6.218045 1.418019 3.328204 3.768033 4.691744 2.957458 2.352296 0.000000 4.510032 3.020541 3.648365 2.930511 4.721840 2.890993 1.391787 4.803672 2.361819 3.724560 4.888419 0.000000 10.100487 6.898730 8.832987 7.575695 2.392161 4.207454 5.153244 4.962519 4.231546 3.662278 1.512078 6.163219 0.000000 3.987273 2.361852 2.353464 2.351424 5.636976 3.486871 2.448325 4.993228 3.215901 4.546362 6.038350 1.400301 7.277656 0.000000 3.980503 4.328574 4.752076 4.226658 5.422250 3.708145 2.394453 5.540023 3.314296 4.632599 5.229332 1.393317 6.403599 2.403309 0.000000 2.692604 3.404194 2.687183 3.443684 6.920144 4.586240 3.706940 5.826004 4.502861 5.894147 7.208840 2.418112 8.383616 1.389661 2.767899 0.000000 5.967010 3.474697 5.086577 4.876345 3.932745 1.382416 3.058890 2.245223 2.509145 3.747599 4.095156 3.001076 4.752609 3.536360 3.412565 4.280860 0.000000 9.927468 6.673450 8.691097 7.761477 2.943806 3.899438 5.480774 3.993660 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1.074361 4.600609 3.247957 4.271549 3.329833 3.888272 2.224854 4.809975 4.870287 3.481785 5.189370 6.058724 5.461636 2.840497 4.783224 0.000000 10.758486 7.580563 9.632859 8.826237 3.968229 4.838982 6.523582 4.620349 5.464182 5.234274 3.487690 7.284021 2.176414 8.221230 7.501976 9.186562 4.980203 1.093462 4.602961 8.483653 8.537504 9.310646 4.822993 5.910648 5.791336 3.750068 4.328609 2.528573 2.494597 7.039541 9.983534 5.469258 0.000000 8.998290 6.266094 8.198187 7.485637 3.340161 3.413808 5.049974 3.607727 4.107342 4.287639 2.781138 5.648408 2.176895 6.610013 5.785935 7.504587 3.352610 1.095083 3.548899 7.039914 6.778763 7.560605 3.445518 4.983285 4.994503 2.546022 3.777238 3.083207 2.540129 5.366857 8.337370 3.726074 1.770561 0.000000 9.875619 5.987055 8.102344 7.298206 2.701760 3.433983 5.309738 3.201869 4.118422 3.857126 2.839423 6.144186 2.178577 6.931831 6.646265 7.998098 3.894599 1.092292 2.966691 6.983215 7.741716 8.341391 3.734953 4.718670 4.237633 3.154395 3.855811 2.517247 3.080205 6.377204 8.718064 4.622913 1.767145 1.766244 0.000000 8.571781 3.302317 5.465467 4.778364 2.742058 2.155983 3.945486 2.127785 2.772842 2.725626 3.918229 4.731688 4.439498 5.004329 5.788913 6.189543 3.251136 3.983316 1.077020 4.501630 6.833112 6.989672 3.200524 3.803843 2.383567 4.038246 4.765694 4.700630 5.458373 5.984882 6.670201 4.232630 4.855535 4.106176 3.098825 0.000000 2.876084 6.064551 6.013905 6.014009 7.489588 5.594403 4.559242 7.095169 5.434655 6.786961 7.123510 3.407439 8.099702 3.874610 2.146790 3.400246 4.896364 8.048676 6.870047 5.378388 1.082428 2.154539 5.975779 6.793568 7.490988 6.075285 7.420995 9.100913 8.132857 2.472597 4.290920 3.899411 8.898719 7.145760 8.293179 7.700970 0.000000 6.825533 4.757494 6.235682 6.632000 5.547683 3.249500 5.249927 2.161442 4.606771 5.654494 5.730679 5.012307 5.835240 5.190317 5.292970 5.578583 2.191486 4.676156 3.173086 5.576871 5.666677 5.787110 1.078252 6.564570 5.963143 5.120184 6.758655 6.637691 6.368346 5.570941 6.054702 2.734330 5.205150 3.909663 4.383338 4.186238 6.193003 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3907570 0.1462589 0.1337860 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= 623 622 623 623 623 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 2185.4318193577 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 -0.0450797867 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2171.7185464032 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 -0.0443094868 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2188.0733839018 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 -0.0452095811 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2184.6273311281 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 -0.0452404047 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2185.7218670444 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 -0.0450995035 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2189.3423576026 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 -0.0454514386 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2186.9610875263 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 -0.0452104330 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2187.1940021722 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 -0.0452319017 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2187.2186811377 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 -0.0452334738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.09D-06 NBF= 604 NBsUse= 603 1.00D-06 EigRej= 5.81D-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= 622 621 621 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69016833351 -1579.88775970565 -0.197591372139 -1580.16426193219 -0.276502226540 -1580.19010192988 -0.025839997693 -1580.20243406880 -0.012332138920 -1580.20292610856 -0.000492039756 -1580.20298783900 -0.000061730442 -1580.20299450665 -0.000006667652 -1580.20299486692 -0.000000360268 -1580.20299494582 -0.000000078902 -1580.20299495016 -0.000000004336 -1580.20299495065 -0.000000000497 -1580.20299495094 -0.000000000283 -1580.20299495085 0.000000000088 -1580.20299495083 0.000000000023 -1580.20299495 15 1.575502242547e+03 -8.117548353903e+03 2.761215444568e+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. -3.34144491e-01 -1.64346367e+00 -1.71549248e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012827101 -0.000073034 0.008456777 0.014999065 -0.003096217 0.005741087 -0.008480629 -0.013099703 0.003543812 0.002329203 -0.001822996 -0.016986591 0.010842168 -0.004145944 0.000846676 -0.001376136 0.000793503 -0.003462451 -0.003816612 0.001965517 -0.009133925 0.008659953 -0.007453545 0.011180756 0.004142920 0.000038363 -0.003923060 -0.007175804 -0.007875116 -0.007369331 -0.002079921 0.013223560 0.000185099 -0.001040839 0.000978590 0.001664741 0.001671847 0.002312049 -0.001061835 -0.001900495 0.000659631 -0.000033434 -0.000371759 0.005075893 -0.001420411 -0.002721830 -0.004740560 0.002016102 -0.007499913 0.007437047 0.005043270 0.000831647 -0.000689265 0.003715106 0.009863113 -0.008101041 -0.012512745 -0.006534892 0.011114991 0.006406424 -0.000724877 0.005264414 0.000572795 0.006763247 -0.000324225 -0.004273020 -0.004701962 0.004674956 0.012174731 0.000669552 0.001592697 0.000276976 0.000368150 -0.000453098 0.001623616 -0.000476151 -0.002275797 0.000866009 0.000091156 -0.001099024 -0.001656365 0.000904456 -0.001289974 -0.001228591 -0.000353074 0.002031523 0.000164129 0.001193340 0.000318483 -0.000332390 0.000673280 -0.001207127 -0.000610079 0.000297370 -0.000585791 -0.001077353 0.001884319 0.001049668 0.000828790 -0.002116975 0.000208154 0.000572632 -0.000068520 -0.002200107 -0.000757185 -0.000893808 0.000974002 -0.001187217 -0.000938938 0.000582623 0.000600836 -0.000084550 0.000236903 0.000545617 0.016986591 0.005162418 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.20675710374 -1580.20676552402 -0.000008420278 -1580.20676556161 -0.000000037595 -1580.20676561930 -0.000000057687 -1580.20676562214 -0.000000002844 -1580.20676562316 -0.000000001017 -1580.20676562329 -0.000000000129 -1580.20676562322 0.000000000066 -1580.20676562316 0.000000000065 -1580.20676562 9 1.574845384380e+03 -8.090211780315e+03 2.747977333997e+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) PT89064.600S Mon Dec 13 19:53:23 2021 -3.36636939e-01 -1.74967587e+00 -1.77160118e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2067656 6.1E-9 1.959E-5 -8.100499,8.7298153,-0.6293163,2.5642198,-8.2258335,1.7940784 C01 [X(C15H15Cl1F3N3O1)] -0.3917192 2.3482881 -0.8033429 -0.000009622 0.000004016 0.000004540 0.000022813 -0.000015092 0.000010426 -0.000023637 -0.000040245 0.000014162 -0.000001668 -0.000003638 -0.000047667 0.000033961 0.000027691 0.000016044 -0.000026098 0.000043074 -0.000038532 -0.000007956 0.000013889 0.000020941 -0.000028350 -0.000041037 -0.000009640 -0.000012296 -0.000009782 0.000012995 -0.000034478 -0.000050208 -0.000044948 -0.000007590 -0.000016665 -0.000003661 0.000015957 -0.000026223 -0.000016585 0.000025822 0.000013685 -0.000012753 0.000002783 0.000006494 0.000009225 -0.000013482 0.000001821 0.000003929 -0.000006611 -0.000016935 -0.000003424 0.000024412 -0.000051272 0.000028241 0.000009584 -0.000017369 0.000023858 0.000032531 0.000013191 0.000027806 -0.000019065 0.000076382 0.000035604 -0.000003351 -0.000007434 -0.000000906 0.000015350 0.000025948 -0.000012089 -0.000004802 0.000040780 -0.000013273 -0.000001598 0.000007247 0.000021085 0.000011586 0.000005524 0.000011551 0.000006850 -0.000002573 -0.000006820 0.000011130 0.000002459 -0.000003346 -0.000008420 -0.000005970 0.000001858 -0.000005309 -0.000005040 0.000004371 0.000002667 0.000002545 0.000000334 -0.000001051 0.000010883 -0.000003504 -0.000000656 0.000004716 -0.000014827 -0.000003353 -0.000000750 -0.000005372 0.000002074 -0.000002479 -0.000005163 -0.000000210 0.000003978 -0.000001272 -0.000000140 0.000000260 -0.000005639 0.000000349 0.000002895 0.000000708 0.000001875 0.000005233 0.000001740 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-DEPAZ15 PAULAPLA Optimization triflumizole_E CONF53 water EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triflumizole_E CONF53 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF53/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 1.7629 1.3606 1.3508 1.3589 1.4141 1.442 1.4139 1.3953 1.3802 1.2726 1.4054 1.3083 1.3904 1.5195 1.0941 1.0937 1.5173 1.0979 1.097 1.408 1.4 1.5307 1.0956 1.0952 1.396 1.5044 1.3876 1.0828 1.3862 1.0809 1.36 1.0744 1.0935 1.0951 1.0923 1.077 1.3913 1.0824 1.0783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.3678 128.7463 124.8374 106.3461 125.1894 105.5606 125.8924 115.2012 118.8941 113.273 112.0427 106.9751 107.5832 108.5104 108.3103 108.7903 109.6692 108.8707 109.8518 111.6065 108.0301 122.5221 118.7014 118.5307 112.9939 109.059 107.2993 110.3834 110.1228 106.7466 120.477 120.6243 118.8941 121.1871 118.8671 119.9325 119.3947 120.2648 120.3404 105.6069 122.5724 131.7576 110.9721 110.9129 111.2155 107.9991 107.896 107.6993 111.8025 122.1813 125.9834 106.2208 105.9451 112.8038 106.3961 112.7059 112.2403 119.1545 120.2107 120.6347 119.2512 119.5521 121.1943 110.6681 121.7055 127.6239 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 -67.4299 54.5032 173.0563 167.7646 47.5958 -70.4089 -31.9384 149.364 144.5899 -34.1077 177.1398 -5.4375 0.1087 177.5315 -176.4662 1.5672 0.7127 178.7461 -4.8587 173.7953 -80.4035 105.3792 -1.2018 -179.1448 1.2744 -178.1941 -40.8491 -165.2418 77.781 140.356 15.9633 -101.0139 -64.133 59.0223 174.293 55.9227 179.078 -65.6513 175.7203 -61.1244 54.1463 -176.6651 2.5498 -2.4383 176.7766 177.2999 -4.0317 2.8489 -178.4826 -176.3791 -56.3308 63.5011 61.2026 -178.749 -58.9171 -56.4114 63.6369 -176.5312 0.4978 -179.5997 -178.7306 1.172 63.1973 -176.5107 -56.3991 -117.5756 2.7165 122.8281 -1.2927 178.7959 -179.9471 0.1415 -179.4483 1.1223 0.6492 -178.7802 -0.8438 178.5854 -177.932 1.4972 179.8361 -0.7362 -0.2528 179.1749 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00207 0.00224 0.00362 0.00455 0.00570 0.00729 0.00966 0.01062 0.01213 0.01497 0.01615 0.01752 0.01843 0.02090 0.02131 0.02142 0.02579 0.02619 0.02686 0.02731 0.03180 0.03405 0.03551 0.03794 0.04481 0.04506 0.04775 0.05183 0.05802 0.05936 0.06725 0.06791 0.07090 0.07489 0.09735 0.10175 0.10450 0.10696 0.10738 0.11235 0.11463 0.11894 0.11997 0.12086 0.12160 0.12399 0.13361 0.13702 0.14059 0.14923 0.15582 0.15623 0.18098 0.18437 0.19053 0.19561 0.20014 0.21531 0.22068 0.22686 0.23369 0.23496 0.23539 0.23622 0.24074 0.24988 0.25117 0.25970 0.27118 0.28113 0.29279 0.30808 0.31160 0.31175 0.31855 0.32066 0.32442 0.32598 0.32946 0.33131 0.33306 0.33546 0.33707 0.34326 0.35424 0.35804 0.35962 0.36304 0.36403 0.37114 0.37529 0.37882 0.38178 0.39115 0.39965 0.42277 0.42525 0.43404 0.44003 0.45561 0.46746 0.46835 0.50038 0.50535 0.51770 0.57905 0.58495 0.91653 Angle between quadratic step and forces= 74.96 degrees. 1 2 0.00066304 0.00000036 0.00000018 0.00000002 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 3.33141 2.57110 2.55272 2.56799 2.67233 2.72508 2.67192 2.63670 2.60816 2.40487 2.65578 2.47235 2.62756 2.87151 2.06758 2.06674 2.86729 2.07480 2.07294 2.66079 2.64565 2.89258 2.07031 2.06971 2.63813 2.84292 2.62223 2.04627 2.61946 2.04254 2.57001 2.03025 2.06634 2.06941 2.06413 2.03527 2.62912 2.04549 2.03760 1.97864 2.24705 2.17882 1.85609 2.18497 1.84238 2.19724 2.01064 2.07509 1.97699 1.95551 1.86707 1.87768 1.89386 1.89037 1.89875 1.91409 1.90015 1.91728 1.94790 1.88548 2.13841 2.07173 2.06875 1.97212 1.90344 1.87273 1.92655 1.92201 1.86308 2.10272 2.10529 2.07509 2.11511 2.07462 2.09322 2.08383 2.09902 2.10034 1.84319 2.13929 2.29960 1.93683 1.93580 1.94108 1.88494 1.88314 1.87971 1.95132 2.13247 2.19882 1.85390 1.84909 1.96880 1.85696 1.96709 1.95896 2.07964 2.09807 2.10547 2.08133 2.08658 2.11524 1.93152 2.12416 2.22746 -1.17687 0.95126 3.02040 2.92804 0.83070 -1.22887 -0.55743 2.60689 2.52357 -0.59529 3.09167 -0.09490 0.00190 3.09851 -3.07992 0.02735 0.01244 3.11971 -0.08480 3.03330 -1.40331 1.83921 -0.02097 -3.12667 0.02224 -3.11007 -0.71295 -2.88401 1.35753 2.44967 0.27861 -1.76302 -1.11933 1.03013 3.04199 0.97604 3.12550 -1.14583 3.06690 -1.06682 0.94503 -3.08339 0.04450 -0.04256 3.08533 3.09447 -0.07037 0.04972 -3.11511 -3.07840 -0.98316 1.10830 1.06819 -3.11976 -1.02830 -0.98457 1.11067 -3.08105 0.00869 -3.13461 -3.11944 0.02046 1.10300 -3.08069 -0.98435 -2.05208 0.04741 2.14375 -0.02256 3.12058 -3.14067 0.00247 -3.13196 0.01959 0.01133 -3.12030 -0.01473 3.11690 -3.10550 0.02613 3.13873 -0.01285 -0.00441 3.12719 0.00001 0.00003 0.00005 0.00005 0.00005 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00004 0.00012 0.00018 0.00016 -0.00005 -0.00013 -0.00002 0.00011 0.00000 -0.00006 -0.00005 0.00006 0.00009 -0.00005 -0.00004 0.00006 -0.00003 0.00001 0.00000 0.00004 0.00006 -0.00003 -0.00000 -0.00000 -0.00012 -0.00001 0.00000 0.00000 -0.00002 -0.00008 0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00004 0.00000 0.00000 0.00004 0.00002 0.00000 -0.00006 0.00026 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00005 -0.00012 -0.00009 0.00005 0.00022 0.00009 -0.00001 0.00003 0.00000 -0.00014 0.00002 0.00005 0.00001 -0.00008 0.00006 0.00001 -0.00011 0.00000 -0.00005 0.00009 0.00006 -0.00005 -0.00002 0.00004 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00008 -0.00017 0.00008 -0.00007 -0.00003 0.00002 0.00002 0.00005 0.00002 0.00000 -0.00005 0.00005 -0.00005 -0.00002 0.00012 -0.00006 0.00007 -0.00006 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00044 -0.00060 -0.00042 -0.00070 -0.00076 -0.00079 0.00086 0.00088 -0.00007 -0.00005 -0.00067 -0.00095 0.00012 -0.00015 0.00084 0.00068 0.00009 -0.00007 -0.00019 -0.00021 -0.00020 0.00002 -0.00026 -0.00008 0.00034 0.00025 0.00012 0.00025 0.00001 0.00014 0.00027 0.00003 0.00063 0.00067 0.00073 0.00068 0.00072 0.00077 0.00061 0.00066 0.00071 0.00050 0.00004 0.00029 -0.00017 -0.00039 -0.00033 -0.00019 -0.00013 0.00065 0.00060 0.00062 0.00059 0.00055 0.00057 0.00051 0.00047 0.00048 -0.00019 -0.00022 0.00026 0.00023 -0.00096 -0.00089 -0.00097 -0.00141 -0.00134 -0.00142 -0.00001 0.00001 -0.00007 -0.00005 -0.00002 -0.00001 0.00001 0.00002 -0.00028 -0.00019 0.00003 0.00013 0.00012 0.00011 0.00010 0.00009 0.00006 0.00004 0.00012 0.00018 0.00016 -0.00005 -0.00013 -0.00002 0.00011 0.00000 -0.00006 -0.00005 0.00006 0.00009 -0.00005 -0.00004 0.00006 -0.00003 0.00001 0.00000 0.00004 0.00006 -0.00003 -0.00000 -0.00000 -0.00012 -0.00001 0.00000 0.00000 -0.00002 -0.00008 0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00004 0.00000 0.00000 0.00004 0.00002 0.00000 -0.00006 0.00026 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00005 -0.00012 -0.00009 0.00005 0.00022 0.00009 -0.00001 0.00003 0.00000 -0.00014 0.00002 0.00005 0.00001 -0.00008 0.00006 0.00001 -0.00011 0.00000 -0.00005 0.00009 0.00006 -0.00005 -0.00002 0.00004 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00008 -0.00017 0.00008 -0.00007 -0.00003 0.00002 0.00002 0.00005 0.00002 0.00000 -0.00005 0.00005 -0.00005 -0.00002 0.00012 -0.00006 0.00007 -0.00006 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00044 -0.00060 -0.00042 -0.00070 -0.00076 -0.00079 0.00086 0.00088 -0.00007 -0.00005 -0.00067 -0.00095 0.00012 -0.00015 0.00084 0.00068 0.00009 -0.00007 -0.00019 -0.00021 -0.00020 0.00002 -0.00026 -0.00008 0.00034 0.00025 0.00012 0.00025 0.00001 0.00014 0.00027 0.00003 0.00063 0.00067 0.00073 0.00068 0.00072 0.00077 0.00061 0.00066 0.00071 0.00050 0.00004 0.00029 -0.00017 -0.00039 -0.00033 -0.00019 -0.00013 0.00065 0.00060 0.00062 0.00059 0.00055 0.00057 0.00051 0.00047 0.00048 -0.00019 -0.00022 0.00026 0.00023 -0.00096 -0.00089 -0.00097 -0.00141 -0.00134 -0.00142 -0.00001 0.00001 -0.00007 -0.00005 -0.00002 -0.00001 0.00001 0.00002 -0.00028 -0.00019 0.00003 0.00013 0.00012 0.00011 0.00010 0.00009 3.33146 2.57114 2.55284 2.56817 2.67249 2.72503 2.67179 2.63668 2.60827 2.40487 2.65572 2.47231 2.62762 2.87160 2.06753 2.06670 2.86735 2.07477 2.07295 2.66079 2.64569 2.89264 2.07028 2.06971 2.63813 2.84280 2.62222 2.04627 2.61947 2.04252 2.56993 2.03026 2.06633 2.06940 2.06410 2.03528 2.62908 2.04549 2.03760 1.97868 2.24707 2.17883 1.85603 2.18523 1.84239 2.19725 2.01063 2.07509 1.97698 1.95547 1.86695 1.87759 1.89391 1.89060 1.89884 1.91408 1.90018 1.91728 1.94777 1.88550 2.13846 2.07174 2.06867 1.97217 1.90345 1.87262 1.92656 1.92196 1.86317 2.10279 2.10524 2.07507 2.11515 2.07460 2.09320 2.08380 2.09904 2.10035 1.84326 2.13912 2.29969 1.93676 1.93576 1.94109 1.88496 1.88319 1.87973 1.95132 2.13241 2.19887 1.85385 1.84907 1.96891 1.85690 1.96716 1.95890 2.07964 2.09808 2.10546 2.08131 2.08659 2.11525 1.93149 2.12416 2.22749 -1.17731 0.95067 3.01998 2.92734 0.82994 -1.22966 -0.55657 2.60778 2.52350 -0.59534 3.09100 -0.09585 0.00202 3.09836 -3.07907 0.02803 0.01253 3.11963 -0.08499 3.03309 -1.40350 1.83923 -0.02123 -3.12675 0.02258 -3.10982 -0.71283 -2.88376 1.35754 2.44981 0.27888 -1.76300 -1.11870 1.03081 3.04271 0.97671 3.12623 -1.14506 3.06751 -1.06616 0.94574 -3.08289 0.04454 -0.04226 3.08517 3.09408 -0.07070 0.04953 -3.11524 -3.07775 -0.98256 1.10892 1.06878 -3.11921 -1.02773 -0.98405 1.11114 -3.08057 0.00849 -3.13483 -3.11918 0.02069 1.10204 -3.08158 -0.98531 -2.05349 0.04607 2.14234 -0.02257 3.12059 -3.14074 0.00242 -3.13198 0.01958 0.01134 -3.12028 -0.01501 3.11671 -3.10546 0.02626 3.13885 -0.01274 -0.00432 3.12728 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000011 0.002855 0.000663 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.500127e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2187.2186811377 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 -0.0452334738 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.079676 0.000000 5.167965 2.168575 0.000000 6.111884 2.171098 2.169742 0.000000 9.166523 4.910153 6.885444 5.479847 0.000000 6.757944 2.878672 4.819881 4.180025 2.827388 0.000000 5.956897 3.074966 4.266630 2.921939 3.522972 2.393424 0.000000 7.801939 3.739449 5.694337 5.676703 4.082523 2.226630 4.572860 0.000000 6.807559 2.966975 4.700894 3.470681 2.450886 1.413920 1.272601 3.575696 0.000000 8.268782 3.893489 5.703863 4.127239 1.414137 2.477463 2.407752 4.218593 1.519538 0.000000 9.170754 5.828076 7.690176 6.300985 1.442048 3.363033 3.819543 4.733668 2.995389 2.386829 0.000000 4.553390 3.037698 3.682350 2.974749 4.769715 2.913050 1.405379 4.837075 2.378223 3.749813 4.953508 0.000000 10.176523 6.871289 8.849968 7.631607 2.406505 4.193382 5.182853 4.939890 4.241266 3.688044 1.517305 6.197850 0.000000 4.023423 2.387679 2.378421 2.378545 5.679795 3.507767 2.466851 5.018611 3.234940 4.568869 6.102741 1.408028 7.305476 0.000000 4.020165 4.354380 4.788465 4.273077 5.489816 3.745307 2.413494 5.591196 3.342066 4.672461 5.312449 1.400017 6.461759 2.413640 0.000000 2.723494 3.436604 2.701128 3.463640 6.973820 4.615072 3.734275 5.854939 4.530845 5.925807 7.285919 2.434216 8.421560 1.396038 2.785390 0.000000 6.027472 3.477195 5.100290 4.928176 3.970605 1.395282 3.089285 2.262248 2.532874 3.776091 4.139834 3.028549 4.738756 3.563642 3.454112 4.314944 0.000000 9.888923 6.586596 8.627235 7.754238 2.970815 3.820455 5.440229 3.922822 4.375265 4.176174 2.541601 6.243129 1.530688 7.193364 6.529744 8.207413 4.092226 0.000000 7.769797 3.107511 5.233095 4.772916 2.981428 1.380177 3.597650 1.308314 2.476611 2.951831 3.845360 4.160529 4.349792 4.478537 5.084507 5.555243 2.221634 3.705425 0.000000 5.215626 1.360567 1.350840 1.358923 5.615561 3.655642 2.932518 4.899916 3.376489 4.413937 6.368722 2.530590 7.571862 1.504409 3.801519 2.498356 4.095783 7.447124 4.247300 0.000000 2.731824 5.006766 4.962166 4.962713 6.811703 4.790977 3.695374 6.345404 4.601916 5.999716 6.628406 2.428483 7.690375 2.792188 1.387623 2.419670 4.216995 7.621485 6.047494 4.296061 0.000000 1.762904 4.619131 4.086378 4.623135 7.444882 5.139517 4.194089 6.446540 5.069111 6.514917 7.494326 2.790566 8.572946 2.402078 2.396277 1.386161 4.579743 8.379181 6.234100 3.772612 1.391272 0.000000 6.768189 3.929974 5.619631 5.758177 4.556212 2.194860 4.321267 1.390444 3.580347 4.594396 4.861647 4.267972 5.129907 4.531407 4.737484 5.156808 1.359989 4.119214 2.149654 4.815704 5.331171 5.506099 0.000000 8.428911 4.511774 6.053378 4.218992 2.087634 3.364229 2.484104 5.269916 2.123811 1.094117 2.639328 3.887127 4.088807 4.813900 4.695059 6.156891 4.554108 4.873240 4.017041 4.751116 6.058812 6.667998 5.523287 0.000000 8.666769 3.585114 5.425266 3.855723 2.024592 2.871515 2.986154 4.252461 2.135491 1.093670 3.303100 4.237514 4.428806 4.762080 5.356625 6.147900 4.262097 4.780476 2.947649 4.250798 6.613957 6.934241 4.886328 1.773433 0.000000 8.195823 5.457789 7.200564 5.960637 2.085855 2.882379 3.226387 4.472042 2.574427 2.563721 1.097935 4.168290 2.153862 5.394954 4.354300 6.476897 3.401462 2.758962 3.688829 5.881073 5.629641 6.558557 4.300278 2.823467 3.597627 0.000000 9.599781 6.430017 8.161525 6.560008 2.075103 4.215961 4.115302 5.767210 3.535917 2.723578 1.096950 5.324668 2.175152 6.538648 5.620392 7.738829 5.038390 3.498283 4.792329 6.818130 6.971234 7.909059 5.876736 2.525703 3.637711 1.776039 0.000000 11.124895 7.391672 9.422570 8.101815 2.637090 4.894634 5.864866 5.492624 4.868530 4.013891 2.141984 6.993592 1.095563 8.048707 7.374981 9.236417 5.604384 2.170585 4.843089 8.156929 8.645205 9.483708 5.902232 4.371118 4.574705 3.054539 2.507227 0.000000 10.419032 7.680337 9.571107 8.339339 3.335074 4.936647 5.701121 5.773602 4.924315 4.488315 2.118986 6.632418 1.095243 7.842154 6.679038 8.880711 5.294500 2.167048 5.263696 8.272297 7.861340 8.872004 5.763268 4.717624 5.337174 2.485845 2.435768 1.758209 0.000000 4.875908 5.090207 5.759624 4.984131 5.206686 3.922435 2.614346 5.855698 3.420577 4.563197 4.767284 2.143913 5.881832 3.392703 1.082838 3.868212 3.678838 6.101045 5.300022 4.669980 2.144187 3.380377 5.004341 4.474577 5.413123 3.768529 4.974584 6.822120 5.956322 0.000000 2.858423 3.644673 2.330910 3.708825 7.752110 5.328981 4.615467 6.308020 5.329503 6.672473 8.185733 3.414437 9.303404 2.153646 3.866181 1.080867 5.049290 9.016555 6.092456 2.695242 3.397565 2.145545 5.702814 6.948908 6.752084 7.425082 8.667350 10.081445 9.821596 4.948988 0.000000 5.304672 3.982438 5.272617 5.107269 4.514790 2.171433 3.025939 3.317284 2.866989 4.231265 4.413420 2.654375 5.094329 3.368025 2.662868 3.924012 1.074361 4.600609 3.247957 4.271549 3.329833 3.888272 2.224854 4.809975 4.870287 3.481785 5.189370 6.058724 5.461636 2.840497 4.783224 0.000000 10.758486 7.580563 9.632859 8.826237 3.968229 4.838982 6.523582 4.620349 5.464182 5.234274 3.487690 7.284021 2.176414 8.221230 7.501976 9.186562 4.980203 1.093462 4.602961 8.483653 8.537504 9.310646 4.822993 5.910648 5.791336 3.750068 4.328609 2.528573 2.494597 7.039541 9.983534 5.469258 0.000000 8.998290 6.266094 8.198187 7.485637 3.340161 3.413808 5.049974 3.607727 4.107342 4.287639 2.781138 5.648408 2.176895 6.610013 5.785935 7.504587 3.352610 1.095083 3.548899 7.039914 6.778763 7.560605 3.445518 4.983285 4.994503 2.546022 3.777238 3.083207 2.540129 5.366857 8.337370 3.726074 1.770561 0.000000 9.875619 5.987055 8.102344 7.298206 2.701760 3.433983 5.309738 3.201869 4.118422 3.857126 2.839423 6.144186 2.178577 6.931831 6.646265 7.998098 3.894599 1.092292 2.966691 6.983215 7.741716 8.341391 3.734953 4.718670 4.237633 3.154395 3.855811 2.517247 3.080205 6.377204 8.718064 4.622913 1.767145 1.766244 0.000000 8.571781 3.302317 5.465467 4.778364 2.742058 2.155983 3.945486 2.127785 2.772842 2.725626 3.918229 4.731688 4.439498 5.004329 5.788913 6.189543 3.251136 3.983316 1.077020 4.501630 6.833112 6.989672 3.200524 3.803843 2.383567 4.038246 4.765694 4.700630 5.458373 5.984882 6.670201 4.232630 4.855535 4.106176 3.098825 0.000000 2.876084 6.064551 6.013905 6.014009 7.489588 5.594403 4.559242 7.095169 5.434655 6.786961 7.123510 3.407439 8.099702 3.874610 2.146790 3.400246 4.896364 8.048676 6.870047 5.378388 1.082428 2.154539 5.975779 6.793568 7.490988 6.075285 7.420995 9.100913 8.132857 2.472597 4.290920 3.899411 8.898719 7.145760 8.293179 7.700970 0.000000 6.825533 4.757494 6.235682 6.632000 5.547683 3.249500 5.249927 2.161442 4.606771 5.654494 5.730679 5.012307 5.835240 5.190317 5.292970 5.578583 2.191486 4.676156 3.173086 5.576871 5.666677 5.787110 1.078252 6.564570 5.963143 5.120184 6.758655 6.637691 6.368346 5.570941 6.054702 2.734330 5.205150 3.909663 4.383338 4.186238 6.193003 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3907570 0.1462589 0.1337860 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= 1.09D-06 NBF= 604 NBsUse= 603 1.00D-06 EigRej= 5.81D-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= 622 620 620 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20676562317 -1580.20676562322 -0.000000000052 -1580.20676562 2 1.574845383236e+03 -8.090211777623e+03 2.747977332450e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11773 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= 800000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.36D+02 5.62D+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= 5.05D+01 1.15D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 3.98D-01 6.30D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.03D-03 3.74D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 5.68D-06 1.99D-04. 104 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.23D-08 8.48D-06. 54 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.04D-11 4.08D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 2.75D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 731 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.780 -39.809 288.947 6.438 6.272 280.810 349.017 -41.686 310.882 10.709 9.264 301.869 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT95673.600S Mon Dec 13 20:59:56 2021 -3.36636655e-01 -1.74967597e+00 -1.77160093e+00 3.45779694e+02 -3.98093830e+01 2.88947122e+02 6.43838753e+00 6.27174750e+00 2.80809645e+02 -12.9684 -8.1385 -0.0008 0.0010 0.0013 6.0148 21.2428 26.7258 32.6698 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 21.1192 26.6493 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-0.000005372 0.000002074 -0.000002479 -0.000005163 -0.000000210 0.000003978 -0.000001272 -0.000000139 0.000000260 -0.000005639 0.000000350 0.000002893 0.000000707 0.000001875 0.000005232 0.000001736 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 13-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF53/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triflumizole_E CONF53 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2187.2186811377 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 -0.0452334738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.079676 0.000000 5.167965 2.168575 0.000000 6.111884 2.171098 2.169742 0.000000 9.166523 4.910153 6.885444 5.479847 0.000000 6.757944 2.878672 4.819881 4.180025 2.827388 0.000000 5.956897 3.074966 4.266630 2.921939 3.522972 2.393424 0.000000 7.801939 3.739449 5.694337 5.676703 4.082523 2.226630 4.572860 0.000000 6.807559 2.966975 4.700894 3.470681 2.450886 1.413920 1.272601 3.575696 0.000000 8.268782 3.893489 5.703863 4.127239 1.414137 2.477463 2.407752 4.218593 1.519538 0.000000 9.170754 5.828076 7.690176 6.300985 1.442048 3.363033 3.819543 4.733668 2.995389 2.386829 0.000000 4.553390 3.037698 3.682350 2.974749 4.769715 2.913050 1.405379 4.837075 2.378223 3.749813 4.953508 0.000000 10.176523 6.871289 8.849968 7.631607 2.406505 4.193382 5.182853 4.939890 4.241266 3.688044 1.517305 6.197850 0.000000 4.023423 2.387679 2.378421 2.378545 5.679795 3.507767 2.466851 5.018611 3.234940 4.568869 6.102741 1.408028 7.305476 0.000000 4.020165 4.354380 4.788465 4.273077 5.489816 3.745307 2.413494 5.591196 3.342066 4.672461 5.312449 1.400017 6.461759 2.413640 0.000000 2.723494 3.436604 2.701128 3.463640 6.973820 4.615072 3.734275 5.854939 4.530845 5.925807 7.285919 2.434216 8.421560 1.396038 2.785390 0.000000 6.027472 3.477195 5.100290 4.928176 3.970605 1.395282 3.089285 2.262248 2.532874 3.776091 4.139834 3.028549 4.738756 3.563642 3.454112 4.314944 0.000000 9.888923 6.586596 8.627235 7.754238 2.970815 3.820455 5.440229 3.922822 4.375265 4.176174 2.541601 6.243129 1.530688 7.193364 6.529744 8.207413 4.092226 0.000000 7.769797 3.107511 5.233095 4.772916 2.981428 1.380177 3.597650 1.308314 2.476611 2.951831 3.845360 4.160529 4.349792 4.478537 5.084507 5.555243 2.221634 3.705425 0.000000 5.215626 1.360567 1.350840 1.358923 5.615561 3.655642 2.932518 4.899916 3.376489 4.413937 6.368722 2.530590 7.571862 1.504409 3.801519 2.498356 4.095783 7.447124 4.247300 0.000000 2.731824 5.006766 4.962166 4.962713 6.811703 4.790977 3.695374 6.345404 4.601916 5.999716 6.628406 2.428483 7.690375 2.792188 1.387623 2.419670 4.216995 7.621485 6.047494 4.296061 0.000000 1.762904 4.619131 4.086378 4.623135 7.444882 5.139517 4.194089 6.446540 5.069111 6.514917 7.494326 2.790566 8.572946 2.402078 2.396277 1.386161 4.579743 8.379181 6.234100 3.772612 1.391272 0.000000 6.768189 3.929974 5.619631 5.758177 4.556212 2.194860 4.321267 1.390444 3.580347 4.594396 4.861647 4.267972 5.129907 4.531407 4.737484 5.156808 1.359989 4.119214 2.149654 4.815704 5.331171 5.506099 0.000000 8.428911 4.511774 6.053378 4.218992 2.087634 3.364229 2.484104 5.269916 2.123811 1.094117 2.639328 3.887127 4.088807 4.813900 4.695059 6.156891 4.554108 4.873240 4.017041 4.751116 6.058812 6.667998 5.523287 0.000000 8.666769 3.585114 5.425266 3.855723 2.024592 2.871515 2.986154 4.252461 2.135491 1.093670 3.303100 4.237514 4.428806 4.762080 5.356625 6.147900 4.262097 4.780476 2.947649 4.250798 6.613957 6.934241 4.886328 1.773433 0.000000 8.195823 5.457789 7.200564 5.960637 2.085855 2.882379 3.226387 4.472042 2.574427 2.563721 1.097935 4.168290 2.153862 5.394954 4.354300 6.476897 3.401462 2.758962 3.688829 5.881073 5.629641 6.558557 4.300278 2.823467 3.597627 0.000000 9.599781 6.430017 8.161525 6.560008 2.075103 4.215961 4.115302 5.767210 3.535917 2.723578 1.096950 5.324668 2.175152 6.538648 5.620392 7.738829 5.038390 3.498283 4.792329 6.818130 6.971234 7.909059 5.876736 2.525703 3.637711 1.776039 0.000000 11.124895 7.391672 9.422570 8.101815 2.637090 4.894634 5.864866 5.492624 4.868530 4.013891 2.141984 6.993592 1.095563 8.048707 7.374981 9.236417 5.604384 2.170585 4.843089 8.156929 8.645205 9.483708 5.902232 4.371118 4.574705 3.054539 2.507227 0.000000 10.419032 7.680337 9.571107 8.339339 3.335074 4.936647 5.701121 5.773602 4.924315 4.488315 2.118986 6.632418 1.095243 7.842154 6.679038 8.880711 5.294500 2.167048 5.263696 8.272297 7.861340 8.872004 5.763268 4.717624 5.337174 2.485845 2.435768 1.758209 0.000000 4.875908 5.090207 5.759624 4.984131 5.206686 3.922435 2.614346 5.855698 3.420577 4.563197 4.767284 2.143913 5.881832 3.392703 1.082838 3.868212 3.678838 6.101045 5.300022 4.669980 2.144187 3.380377 5.004341 4.474577 5.413123 3.768529 4.974584 6.822120 5.956322 0.000000 2.858423 3.644673 2.330910 3.708825 7.752110 5.328981 4.615467 6.308020 5.329503 6.672473 8.185733 3.414437 9.303404 2.153646 3.866181 1.080867 5.049290 9.016555 6.092456 2.695242 3.397565 2.145545 5.702814 6.948908 6.752084 7.425082 8.667350 10.081445 9.821596 4.948988 0.000000 5.304672 3.982438 5.272617 5.107269 4.514790 2.171433 3.025939 3.317284 2.866989 4.231265 4.413420 2.654375 5.094329 3.368025 2.662868 3.924012 1.074361 4.600609 3.247957 4.271549 3.329833 3.888272 2.224854 4.809975 4.870287 3.481785 5.189370 6.058724 5.461636 2.840497 4.783224 0.000000 10.758486 7.580563 9.632859 8.826237 3.968229 4.838982 6.523582 4.620349 5.464182 5.234274 3.487690 7.284021 2.176414 8.221230 7.501976 9.186562 4.980203 1.093462 4.602961 8.483653 8.537504 9.310646 4.822993 5.910648 5.791336 3.750068 4.328609 2.528573 2.494597 7.039541 9.983534 5.469258 0.000000 8.998290 6.266094 8.198187 7.485637 3.340161 3.413808 5.049974 3.607727 4.107342 4.287639 2.781138 5.648408 2.176895 6.610013 5.785935 7.504587 3.352610 1.095083 3.548899 7.039914 6.778763 7.560605 3.445518 4.983285 4.994503 2.546022 3.777238 3.083207 2.540129 5.366857 8.337370 3.726074 1.770561 0.000000 9.875619 5.987055 8.102344 7.298206 2.701760 3.433983 5.309738 3.201869 4.118422 3.857126 2.839423 6.144186 2.178577 6.931831 6.646265 7.998098 3.894599 1.092292 2.966691 6.983215 7.741716 8.341391 3.734953 4.718670 4.237633 3.154395 3.855811 2.517247 3.080205 6.377204 8.718064 4.622913 1.767145 1.766244 0.000000 8.571781 3.302317 5.465467 4.778364 2.742058 2.155983 3.945486 2.127785 2.772842 2.725626 3.918229 4.731688 4.439498 5.004329 5.788913 6.189543 3.251136 3.983316 1.077020 4.501630 6.833112 6.989672 3.200524 3.803843 2.383567 4.038246 4.765694 4.700630 5.458373 5.984882 6.670201 4.232630 4.855535 4.106176 3.098825 0.000000 2.876084 6.064551 6.013905 6.014009 7.489588 5.594403 4.559242 7.095169 5.434655 6.786961 7.123510 3.407439 8.099702 3.874610 2.146790 3.400246 4.896364 8.048676 6.870047 5.378388 1.082428 2.154539 5.975779 6.793568 7.490988 6.075285 7.420995 9.100913 8.132857 2.472597 4.290920 3.899411 8.898719 7.145760 8.293179 7.700970 0.000000 6.825533 4.757494 6.235682 6.632000 5.547683 3.249500 5.249927 2.161442 4.606771 5.654494 5.730679 5.012307 5.835240 5.190317 5.292970 5.578583 2.191486 4.676156 3.173086 5.576871 5.666677 5.787110 1.078252 6.564570 5.963143 5.120184 6.758655 6.637691 6.368346 5.570941 6.054702 2.734330 5.205150 3.909663 4.383338 4.186238 6.193003 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3907570 0.1462589 0.1337860 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= 1.09D-06 NBF= 604 NBsUse= 603 1.00D-06 EigRej= 5.81D-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= 622 621 621 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20676562326 -1580.20676562 1 1.574845383540e+03 -8.090211778234e+03 2.747977332757e+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. PT928.200S Mon Dec 13 21:00:39 2021 GINC-DEPAZ15 PAULAPLA 13-Dec-2021 0 Wavefunction triflumizole_E CONF53 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2067656 RMSD=3.705e-09 Dipole=-0.3917193,2.3482879,-0.8033423 Quadrupole=-8.1004958,8.7298132,-0.6293174,2.5642197,-8.2258338,1.7940786 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.9100843217 0.3355250673 1.9015739034 0 0.1468915613 -2.3391337143 -0.1564957255 0 -1.8398275937 -3.1984931733 -0.2875122395 0 -0.9699311655 -2.2135911036 -2.0140780922 0 3.5242446296 0.8999123563 -1.6436637847 0 1.6513872171 0.0711942984 0.3056323928 0 0.0357846785 0.4638349224 -1.41603571 0 2.8055089616 -0.8186908571 1.9890782376 0 1.2341009651 0.2799319917 -1.0290849632 0 2.343729777 0.2462836408 -2.0666724646 0 3.3691055518 2.3267002805 -1.5032692035 0 -1.100757469 0.3960398795 -0.592163474 0 4.5751603461 2.8793389475 -0.7669012718 0 -1.6981010699 -0.8251107685 -0.2254005137 0 -1.7325288347 1.5882745805 -0.2186818022 0 -2.866749941 -0.8405538386 0.53810738 0 1.0979971734 0.5762168885 1.482715362 0 4.6909615516 2.3572468597 0.6673292136 0 2.6858783946 -0.7587448887 0.6876253202 0 -1.0987698019 -2.1335399859 -0.6636470387 0 -2.8897291777 1.5789910885 0.5470194871 0 -3.4425059317 0.3595170849 0.9251166016 0 1.8252174549 0.0287977603 2.4931870679 0 1.9452597067 0.6756314691 -2.9907799884 0 2.6079619475 -0.7974626419 -2.2587390413 0 2.4542084771 2.5449957833 -0.936901506 0 3.2655974107 2.7721424575 -2.5003483609 0 5.4812812253 2.6401958949 -1.3343637471 0 4.4832398125 3.9707152985 -0.7643363746 0 -1.2910784793 2.5302443611 -0.5192691779 0 -3.3188375981 -1.780033739 0.8231824999 0 0.2919612096 1.2865364565 1.4846262494 0 5.5322242479 2.8240172412 1.1870043971 0 3.7803437316 2.5722870538 1.2363106226 0 4.8448561716 1.2759663085 0.6831528519 0 3.2795323681 -1.3021298031 -0.028112362 0 -3.3543294726 2.5106925998 0.8432096308 0 1.7114218906 0.1970063296 3.5521407027 Gaussian 16 13-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF53/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triflumizole_E CONF53 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2187.2186811377 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 -0.0452334738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.079676 0.000000 5.167965 2.168575 0.000000 6.111884 2.171098 2.169742 0.000000 9.166523 4.910153 6.885444 5.479847 0.000000 6.757944 2.878672 4.819881 4.180025 2.827388 0.000000 5.956897 3.074966 4.266630 2.921939 3.522972 2.393424 0.000000 7.801939 3.739449 5.694337 5.676703 4.082523 2.226630 4.572860 0.000000 6.807559 2.966975 4.700894 3.470681 2.450886 1.413920 1.272601 3.575696 0.000000 8.268782 3.893489 5.703863 4.127239 1.414137 2.477463 2.407752 4.218593 1.519538 0.000000 9.170754 5.828076 7.690176 6.300985 1.442048 3.363033 3.819543 4.733668 2.995389 2.386829 0.000000 4.553390 3.037698 3.682350 2.974749 4.769715 2.913050 1.405379 4.837075 2.378223 3.749813 4.953508 0.000000 10.176523 6.871289 8.849968 7.631607 2.406505 4.193382 5.182853 4.939890 4.241266 3.688044 1.517305 6.197850 0.000000 4.023423 2.387679 2.378421 2.378545 5.679795 3.507767 2.466851 5.018611 3.234940 4.568869 6.102741 1.408028 7.305476 0.000000 4.020165 4.354380 4.788465 4.273077 5.489816 3.745307 2.413494 5.591196 3.342066 4.672461 5.312449 1.400017 6.461759 2.413640 0.000000 2.723494 3.436604 2.701128 3.463640 6.973820 4.615072 3.734275 5.854939 4.530845 5.925807 7.285919 2.434216 8.421560 1.396038 2.785390 0.000000 6.027472 3.477195 5.100290 4.928176 3.970605 1.395282 3.089285 2.262248 2.532874 3.776091 4.139834 3.028549 4.738756 3.563642 3.454112 4.314944 0.000000 9.888923 6.586596 8.627235 7.754238 2.970815 3.820455 5.440229 3.922822 4.375265 4.176174 2.541601 6.243129 1.530688 7.193364 6.529744 8.207413 4.092226 0.000000 7.769797 3.107511 5.233095 4.772916 2.981428 1.380177 3.597650 1.308314 2.476611 2.951831 3.845360 4.160529 4.349792 4.478537 5.084507 5.555243 2.221634 3.705425 0.000000 5.215626 1.360567 1.350840 1.358923 5.615561 3.655642 2.932518 4.899916 3.376489 4.413937 6.368722 2.530590 7.571862 1.504409 3.801519 2.498356 4.095783 7.447124 4.247300 0.000000 2.731824 5.006766 4.962166 4.962713 6.811703 4.790977 3.695374 6.345404 4.601916 5.999716 6.628406 2.428483 7.690375 2.792188 1.387623 2.419670 4.216995 7.621485 6.047494 4.296061 0.000000 1.762904 4.619131 4.086378 4.623135 7.444882 5.139517 4.194089 6.446540 5.069111 6.514917 7.494326 2.790566 8.572946 2.402078 2.396277 1.386161 4.579743 8.379181 6.234100 3.772612 1.391272 0.000000 6.768189 3.929974 5.619631 5.758177 4.556212 2.194860 4.321267 1.390444 3.580347 4.594396 4.861647 4.267972 5.129907 4.531407 4.737484 5.156808 1.359989 4.119214 2.149654 4.815704 5.331171 5.506099 0.000000 8.428911 4.511774 6.053378 4.218992 2.087634 3.364229 2.484104 5.269916 2.123811 1.094117 2.639328 3.887127 4.088807 4.813900 4.695059 6.156891 4.554108 4.873240 4.017041 4.751116 6.058812 6.667998 5.523287 0.000000 8.666769 3.585114 5.425266 3.855723 2.024592 2.871515 2.986154 4.252461 2.135491 1.093670 3.303100 4.237514 4.428806 4.762080 5.356625 6.147900 4.262097 4.780476 2.947649 4.250798 6.613957 6.934241 4.886328 1.773433 0.000000 8.195823 5.457789 7.200564 5.960637 2.085855 2.882379 3.226387 4.472042 2.574427 2.563721 1.097935 4.168290 2.153862 5.394954 4.354300 6.476897 3.401462 2.758962 3.688829 5.881073 5.629641 6.558557 4.300278 2.823467 3.597627 0.000000 9.599781 6.430017 8.161525 6.560008 2.075103 4.215961 4.115302 5.767210 3.535917 2.723578 1.096950 5.324668 2.175152 6.538648 5.620392 7.738829 5.038390 3.498283 4.792329 6.818130 6.971234 7.909059 5.876736 2.525703 3.637711 1.776039 0.000000 11.124895 7.391672 9.422570 8.101815 2.637090 4.894634 5.864866 5.492624 4.868530 4.013891 2.141984 6.993592 1.095563 8.048707 7.374981 9.236417 5.604384 2.170585 4.843089 8.156929 8.645205 9.483708 5.902232 4.371118 4.574705 3.054539 2.507227 0.000000 10.419032 7.680337 9.571107 8.339339 3.335074 4.936647 5.701121 5.773602 4.924315 4.488315 2.118986 6.632418 1.095243 7.842154 6.679038 8.880711 5.294500 2.167048 5.263696 8.272297 7.861340 8.872004 5.763268 4.717624 5.337174 2.485845 2.435768 1.758209 0.000000 4.875908 5.090207 5.759624 4.984131 5.206686 3.922435 2.614346 5.855698 3.420577 4.563197 4.767284 2.143913 5.881832 3.392703 1.082838 3.868212 3.678838 6.101045 5.300022 4.669980 2.144187 3.380377 5.004341 4.474577 5.413123 3.768529 4.974584 6.822120 5.956322 0.000000 2.858423 3.644673 2.330910 3.708825 7.752110 5.328981 4.615467 6.308020 5.329503 6.672473 8.185733 3.414437 9.303404 2.153646 3.866181 1.080867 5.049290 9.016555 6.092456 2.695242 3.397565 2.145545 5.702814 6.948908 6.752084 7.425082 8.667350 10.081445 9.821596 4.948988 0.000000 5.304672 3.982438 5.272617 5.107269 4.514790 2.171433 3.025939 3.317284 2.866989 4.231265 4.413420 2.654375 5.094329 3.368025 2.662868 3.924012 1.074361 4.600609 3.247957 4.271549 3.329833 3.888272 2.224854 4.809975 4.870287 3.481785 5.189370 6.058724 5.461636 2.840497 4.783224 0.000000 10.758486 7.580563 9.632859 8.826237 3.968229 4.838982 6.523582 4.620349 5.464182 5.234274 3.487690 7.284021 2.176414 8.221230 7.501976 9.186562 4.980203 1.093462 4.602961 8.483653 8.537504 9.310646 4.822993 5.910648 5.791336 3.750068 4.328609 2.528573 2.494597 7.039541 9.983534 5.469258 0.000000 8.998290 6.266094 8.198187 7.485637 3.340161 3.413808 5.049974 3.607727 4.107342 4.287639 2.781138 5.648408 2.176895 6.610013 5.785935 7.504587 3.352610 1.095083 3.548899 7.039914 6.778763 7.560605 3.445518 4.983285 4.994503 2.546022 3.777238 3.083207 2.540129 5.366857 8.337370 3.726074 1.770561 0.000000 9.875619 5.987055 8.102344 7.298206 2.701760 3.433983 5.309738 3.201869 4.118422 3.857126 2.839423 6.144186 2.178577 6.931831 6.646265 7.998098 3.894599 1.092292 2.966691 6.983215 7.741716 8.341391 3.734953 4.718670 4.237633 3.154395 3.855811 2.517247 3.080205 6.377204 8.718064 4.622913 1.767145 1.766244 0.000000 8.571781 3.302317 5.465467 4.778364 2.742058 2.155983 3.945486 2.127785 2.772842 2.725626 3.918229 4.731688 4.439498 5.004329 5.788913 6.189543 3.251136 3.983316 1.077020 4.501630 6.833112 6.989672 3.200524 3.803843 2.383567 4.038246 4.765694 4.700630 5.458373 5.984882 6.670201 4.232630 4.855535 4.106176 3.098825 0.000000 2.876084 6.064551 6.013905 6.014009 7.489588 5.594403 4.559242 7.095169 5.434655 6.786961 7.123510 3.407439 8.099702 3.874610 2.146790 3.400246 4.896364 8.048676 6.870047 5.378388 1.082428 2.154539 5.975779 6.793568 7.490988 6.075285 7.420995 9.100913 8.132857 2.472597 4.290920 3.899411 8.898719 7.145760 8.293179 7.700970 0.000000 6.825533 4.757494 6.235682 6.632000 5.547683 3.249500 5.249927 2.161442 4.606771 5.654494 5.730679 5.012307 5.835240 5.190317 5.292970 5.578583 2.191486 4.676156 3.173086 5.576871 5.666677 5.787110 1.078252 6.564570 5.963143 5.120184 6.758655 6.637691 6.368346 5.570941 6.054702 2.734330 5.205150 3.909663 4.383338 4.186238 6.193003 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3907570 0.1462589 0.1337860 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= 1.09D-06 NBF= 604 NBsUse= 603 1.00D-06 EigRej= 5.81D-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= 622 621 621 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20676562327 -1580.20676562319 0.000000000076 -1580.20676562 2 1.574845383449e+03 -8.090211778776e+03 2.747977333391e+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 4.1798 296.63 0.0152 0.000 88 90 0.16822 89 90 0.66345 -1580.05316082 2 Singlet-A 4.5237 274.07 0.0664 0.000 88 90 0.65904 89 90 -0.15074 89 91 0.16966 3 Singlet-A 4.5850 270.41 0.0494 0.000 86 92 -0.16552 88 90 -0.15897 89 90 0.11090 89 91 0.63307 4 Singlet-A 4.8122 257.65 0.0037 0.000 88 91 0.68252 89 91 -0.13604 5 Singlet-A 5.1423 241.10 0.2280 0.000 86 91 0.10850 87 90 0.15569 88 92 -0.18899 89 92 0.62676 6 Singlet-A 5.1559 240.47 0.0445 0.000 87 90 0.66254 88 92 -0.10349 89 92 -0.18657 7 Singlet-A 5.2992 233.97 0.0771 0.000 85 90 -0.17707 86 90 0.12920 86 91 0.10199 87 90 0.12780 88 92 0.63293 8 Singlet-A 5.5307 224.17 0.0277 0.000 84 90 -0.19753 86 90 0.64835 9 Singlet-A 5.5838 222.04 0.0143 0.000 84 90 0.64677 86 90 0.18565 10 Singlet-A 5.7315 216.32 0.0891 0.000 85 90 0.51084 85 91 0.13814 86 92 0.10176 87 91 0.37451 88 92 0.10658 PT46202.500S Mon Dec 13 21:32:53 2021 GINC-DEPAZ15 PAULAPLA 13-Dec-2021 0 Electronic spectrum triflumizole_E CONF53 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2067656 RMSD=6.122e-10 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.9100843217 0.3355250673 1.9015739034 0 0.1468915613 -2.3391337143 -0.1564957255 0 -1.8398275937 -3.1984931733 -0.2875122395 0 -0.9699311655 -2.2135911036 -2.0140780922 0 3.5242446296 0.8999123563 -1.6436637847 0 1.6513872171 0.0711942984 0.3056323928 0 0.0357846785 0.4638349224 -1.41603571 0 2.8055089616 -0.8186908571 1.9890782376 0 1.2341009651 0.2799319917 -1.0290849632 0 2.343729777 0.2462836408 -2.0666724646 0 3.3691055518 2.3267002805 -1.5032692035 0 -1.100757469 0.3960398795 -0.592163474 0 4.5751603461 2.8793389475 -0.7669012718 0 -1.6981010699 -0.8251107685 -0.2254005137 0 -1.7325288347 1.5882745805 -0.2186818022 0 -2.866749941 -0.8405538386 0.53810738 0 1.0979971734 0.5762168885 1.482715362 0 4.6909615516 2.3572468597 0.6673292136 0 2.6858783946 -0.7587448887 0.6876253202 0 -1.0987698019 -2.1335399859 -0.6636470387 0 -2.8897291777 1.5789910885 0.5470194871 0 -3.4425059317 0.3595170849 0.9251166016 0 1.8252174549 0.0287977603 2.4931870679 0 1.9452597067 0.6756314691 -2.9907799884 0 2.6079619475 -0.7974626419 -2.2587390413 0 2.4542084771 2.5449957833 -0.936901506 0 3.2655974107 2.7721424575 -2.5003483609 0 5.4812812253 2.6401958949 -1.3343637471 0 4.4832398125 3.9707152985 -0.7643363746 0 -1.2910784793 2.5302443611 -0.5192691779 0 -3.3188375981 -1.780033739 0.8231824999 0 0.2919612096 1.2865364565 1.4846262494 0 5.5322242479 2.8240172412 1.1870043971 0 3.7803437316 2.5722870538 1.2363106226 0 4.8448561716 1.2759663085 0.6831528519 0 3.2795323681 -1.3021298031 -0.028112362 0 -3.3543294726 2.5106925998 0.8432096308 0 1.7114218906 0.1970063296 3.5521407027 Gaussian 16 13-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF53/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triflumizole_E CONF53 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1178 A 1040 A 1040 1516 1178 89 89 2187.2186811377 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 -0.0452334738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.079676 0.000000 5.167965 2.168575 0.000000 6.111884 2.171098 2.169742 0.000000 9.166523 4.910153 6.885444 5.479847 0.000000 6.757944 2.878672 4.819881 4.180025 2.827388 0.000000 5.956897 3.074966 4.266630 2.921939 3.522972 2.393424 0.000000 7.801939 3.739449 5.694337 5.676703 4.082523 2.226630 4.572860 0.000000 6.807559 2.966975 4.700894 3.470681 2.450886 1.413920 1.272601 3.575696 0.000000 8.268782 3.893489 5.703863 4.127239 1.414137 2.477463 2.407752 4.218593 1.519538 0.000000 9.170754 5.828076 7.690176 6.300985 1.442048 3.363033 3.819543 4.733668 2.995389 2.386829 0.000000 4.553390 3.037698 3.682350 2.974749 4.769715 2.913050 1.405379 4.837075 2.378223 3.749813 4.953508 0.000000 10.176523 6.871289 8.849968 7.631607 2.406505 4.193382 5.182853 4.939890 4.241266 3.688044 1.517305 6.197850 0.000000 4.023423 2.387679 2.378421 2.378545 5.679795 3.507767 2.466851 5.018611 3.234940 4.568869 6.102741 1.408028 7.305476 0.000000 4.020165 4.354380 4.788465 4.273077 5.489816 3.745307 2.413494 5.591196 3.342066 4.672461 5.312449 1.400017 6.461759 2.413640 0.000000 2.723494 3.436604 2.701128 3.463640 6.973820 4.615072 3.734275 5.854939 4.530845 5.925807 7.285919 2.434216 8.421560 1.396038 2.785390 0.000000 6.027472 3.477195 5.100290 4.928176 3.970605 1.395282 3.089285 2.262248 2.532874 3.776091 4.139834 3.028549 4.738756 3.563642 3.454112 4.314944 0.000000 9.888923 6.586596 8.627235 7.754238 2.970815 3.820455 5.440229 3.922822 4.375265 4.176174 2.541601 6.243129 1.530688 7.193364 6.529744 8.207413 4.092226 0.000000 7.769797 3.107511 5.233095 4.772916 2.981428 1.380177 3.597650 1.308314 2.476611 2.951831 3.845360 4.160529 4.349792 4.478537 5.084507 5.555243 2.221634 3.705425 0.000000 5.215626 1.360567 1.350840 1.358923 5.615561 3.655642 2.932518 4.899916 3.376489 4.413937 6.368722 2.530590 7.571862 1.504409 3.801519 2.498356 4.095783 7.447124 4.247300 0.000000 2.731824 5.006766 4.962166 4.962713 6.811703 4.790977 3.695374 6.345404 4.601916 5.999716 6.628406 2.428483 7.690375 2.792188 1.387623 2.419670 4.216995 7.621485 6.047494 4.296061 0.000000 1.762904 4.619131 4.086378 4.623135 7.444882 5.139517 4.194089 6.446540 5.069111 6.514917 7.494326 2.790566 8.572946 2.402078 2.396277 1.386161 4.579743 8.379181 6.234100 3.772612 1.391272 0.000000 6.768189 3.929974 5.619631 5.758177 4.556212 2.194860 4.321267 1.390444 3.580347 4.594396 4.861647 4.267972 5.129907 4.531407 4.737484 5.156808 1.359989 4.119214 2.149654 4.815704 5.331171 5.506099 0.000000 8.428911 4.511774 6.053378 4.218992 2.087634 3.364229 2.484104 5.269916 2.123811 1.094117 2.639328 3.887127 4.088807 4.813900 4.695059 6.156891 4.554108 4.873240 4.017041 4.751116 6.058812 6.667998 5.523287 0.000000 8.666769 3.585114 5.425266 3.855723 2.024592 2.871515 2.986154 4.252461 2.135491 1.093670 3.303100 4.237514 4.428806 4.762080 5.356625 6.147900 4.262097 4.780476 2.947649 4.250798 6.613957 6.934241 4.886328 1.773433 0.000000 8.195823 5.457789 7.200564 5.960637 2.085855 2.882379 3.226387 4.472042 2.574427 2.563721 1.097935 4.168290 2.153862 5.394954 4.354300 6.476897 3.401462 2.758962 3.688829 5.881073 5.629641 6.558557 4.300278 2.823467 3.597627 0.000000 9.599781 6.430017 8.161525 6.560008 2.075103 4.215961 4.115302 5.767210 3.535917 2.723578 1.096950 5.324668 2.175152 6.538648 5.620392 7.738829 5.038390 3.498283 4.792329 6.818130 6.971234 7.909059 5.876736 2.525703 3.637711 1.776039 0.000000 11.124895 7.391672 9.422570 8.101815 2.637090 4.894634 5.864866 5.492624 4.868530 4.013891 2.141984 6.993592 1.095563 8.048707 7.374981 9.236417 5.604384 2.170585 4.843089 8.156929 8.645205 9.483708 5.902232 4.371118 4.574705 3.054539 2.507227 0.000000 10.419032 7.680337 9.571107 8.339339 3.335074 4.936647 5.701121 5.773602 4.924315 4.488315 2.118986 6.632418 1.095243 7.842154 6.679038 8.880711 5.294500 2.167048 5.263696 8.272297 7.861340 8.872004 5.763268 4.717624 5.337174 2.485845 2.435768 1.758209 0.000000 4.875908 5.090207 5.759624 4.984131 5.206686 3.922435 2.614346 5.855698 3.420577 4.563197 4.767284 2.143913 5.881832 3.392703 1.082838 3.868212 3.678838 6.101045 5.300022 4.669980 2.144187 3.380377 5.004341 4.474577 5.413123 3.768529 4.974584 6.822120 5.956322 0.000000 2.858423 3.644673 2.330910 3.708825 7.752110 5.328981 4.615467 6.308020 5.329503 6.672473 8.185733 3.414437 9.303404 2.153646 3.866181 1.080867 5.049290 9.016555 6.092456 2.695242 3.397565 2.145545 5.702814 6.948908 6.752084 7.425082 8.667350 10.081445 9.821596 4.948988 0.000000 5.304672 3.982438 5.272617 5.107269 4.514790 2.171433 3.025939 3.317284 2.866989 4.231265 4.413420 2.654375 5.094329 3.368025 2.662868 3.924012 1.074361 4.600609 3.247957 4.271549 3.329833 3.888272 2.224854 4.809975 4.870287 3.481785 5.189370 6.058724 5.461636 2.840497 4.783224 0.000000 10.758486 7.580563 9.632859 8.826237 3.968229 4.838982 6.523582 4.620349 5.464182 5.234274 3.487690 7.284021 2.176414 8.221230 7.501976 9.186562 4.980203 1.093462 4.602961 8.483653 8.537504 9.310646 4.822993 5.910648 5.791336 3.750068 4.328609 2.528573 2.494597 7.039541 9.983534 5.469258 0.000000 8.998290 6.266094 8.198187 7.485637 3.340161 3.413808 5.049974 3.607727 4.107342 4.287639 2.781138 5.648408 2.176895 6.610013 5.785935 7.504587 3.352610 1.095083 3.548899 7.039914 6.778763 7.560605 3.445518 4.983285 4.994503 2.546022 3.777238 3.083207 2.540129 5.366857 8.337370 3.726074 1.770561 0.000000 9.875619 5.987055 8.102344 7.298206 2.701760 3.433983 5.309738 3.201869 4.118422 3.857126 2.839423 6.144186 2.178577 6.931831 6.646265 7.998098 3.894599 1.092292 2.966691 6.983215 7.741716 8.341391 3.734953 4.718670 4.237633 3.154395 3.855811 2.517247 3.080205 6.377204 8.718064 4.622913 1.767145 1.766244 0.000000 8.571781 3.302317 5.465467 4.778364 2.742058 2.155983 3.945486 2.127785 2.772842 2.725626 3.918229 4.731688 4.439498 5.004329 5.788913 6.189543 3.251136 3.983316 1.077020 4.501630 6.833112 6.989672 3.200524 3.803843 2.383567 4.038246 4.765694 4.700630 5.458373 5.984882 6.670201 4.232630 4.855535 4.106176 3.098825 0.000000 2.876084 6.064551 6.013905 6.014009 7.489588 5.594403 4.559242 7.095169 5.434655 6.786961 7.123510 3.407439 8.099702 3.874610 2.146790 3.400246 4.896364 8.048676 6.870047 5.378388 1.082428 2.154539 5.975779 6.793568 7.490988 6.075285 7.420995 9.100913 8.132857 2.472597 4.290920 3.899411 8.898719 7.145760 8.293179 7.700970 0.000000 6.825533 4.757494 6.235682 6.632000 5.547683 3.249500 5.249927 2.161442 4.606771 5.654494 5.730679 5.012307 5.835240 5.190317 5.292970 5.578583 2.191486 4.676156 3.173086 5.576871 5.666677 5.787110 1.078252 6.564570 5.963143 5.120184 6.758655 6.637691 6.368346 5.570941 6.054702 2.734330 5.205150 3.909663 4.383338 4.186238 6.193003 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3907570 0.1462589 0.1337860 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= 1.07D-06 NBF= 1040 NBsUse= 1037 1.00D-06 EigRej= 8.57D-07 NBFU= 1037 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1158 1156 1156 1158 1158 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21098724612 -1580.24867896061 -0.037691714490 -1580.28652023593 -0.037841275328 -1580.28708968348 -0.000569447547 -1580.28713346208 -0.000043778600 -1580.28713759570 -0.000004133614 -1580.28713895886 -0.000001363160 -1580.28713899148 -0.000000032620 -1580.28713899870 -0.000000007224 -1580.28713899946 -0.000000000758 -1580.28713899909 0.000000000365 -1580.28713899916 -0.000000000070 -1580.28713900 12 1.574470504427e+03 -8.090399149426e+03 2.748459209686e+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. PT39669.500S Mon Dec 13 22:00:36 2021 GINC-DEPAZ15 PAULAPLA 13-Dec-2021 0 Single Point triflumizole_E CONF53 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.287139 RMSD=4.591e-09 Dipole=-0.2960583,2.2828127,-0.8353011 Quadrupole=-7.921195,8.567094,-0.645899,2.5682051,-8.0022862,1.786223 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.9100843217 0.3355250673 1.9015739034 0 0.1468915613 -2.3391337143 -0.1564957255 0 -1.8398275937 -3.1984931733 -0.2875122395 0 -0.9699311655 -2.2135911036 -2.0140780922 0 3.5242446296 0.8999123563 -1.6436637847 0 1.6513872171 0.0711942984 0.3056323928 0 0.0357846785 0.4638349224 -1.41603571 0 2.8055089616 -0.8186908571 1.9890782376 0 1.2341009651 0.2799319917 -1.0290849632 0 2.343729777 0.2462836408 -2.0666724646 0 3.3691055518 2.3267002805 -1.5032692035 0 -1.100757469 0.3960398795 -0.592163474 0 4.5751603461 2.8793389475 -0.7669012718 0 -1.6981010699 -0.8251107685 -0.2254005137 0 -1.7325288347 1.5882745805 -0.2186818022 0 -2.866749941 -0.8405538386 0.53810738 0 1.0979971734 0.5762168885 1.482715362 0 4.6909615516 2.3572468597 0.6673292136 0 2.6858783946 -0.7587448887 0.6876253202 0 -1.0987698019 -2.1335399859 -0.6636470387 0 -2.8897291777 1.5789910885 0.5470194871 0 -3.4425059317 0.3595170849 0.9251166016 0 1.8252174549 0.0287977603 2.4931870679 0 1.9452597067 0.6756314691 -2.9907799884 0 2.6079619475 -0.7974626419 -2.2587390413 0 2.4542084771 2.5449957833 -0.936901506 0 3.2655974107 2.7721424575 -2.5003483609 0 5.4812812253 2.6401958949 -1.3343637471 0 4.4832398125 3.9707152985 -0.7643363746 0 -1.2910784793 2.5302443611 -0.5192691779 0 -3.3188375981 -1.780033739 0.8231824999 0 0.2919612096 1.2865364565 1.4846262494 0 5.5322242479 2.8240172412 1.1870043971 0 3.7803437316 2.5722870538 1.2363106226 0 4.8448561716 1.2759663085 0.6831528519 0 3.2795323681 -1.3021298031 -0.028112362 0 -3.3543294726 2.5106925998 0.8432096308 0 1.7114218906 0.1970063296 3.5521407027