Gaussian 16 GINC-FUENTE ALCAMI Optimization Pyridalyl CONF13 gas EM64L-G16RevC.01 2-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 124 124 754 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C18H14Cl4F3NO3)] C1[X(C18H14Cl4F3NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 477.0047095999997 0 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1473,.5865,2.9524;.0951,3.8551,.1671;3.3243,-.6057,-2.7548;4.1794,1.3511,-.8235;1.159,-3.8407,-1.8641;.6761,-4.199,.2025;-.5505,-5.0482,-1.3406;-2.3971,3.0991,1.4499;-2.9975,.5908,-.8497;1.5324,-.7386,1.8752;-1.1638,-.5001,-1.6655;-3.3338,2.9444,-.8556;-3.5604,2.9126,.6488;-2.5261,1.7974,-1.4398;-1.4615,2.1346,1.5138;-1.643,.9174,2.1743;-.1989,2.3604,.9747;-2.2382,-.4953,-.9104;.6077,.2288,1.7024;-.64,-.0271,2.2626;.831,1.435,1.0531;-2.6451,-1.596,-.141;-.7182,-2.7381,-.9785;-1.8683,-2.7232,-.1823;-.4178,-1.5986,-1.6983;.1414,-3.9545,-1.0036;2.819,-.584,1.3191;2.8187,-.8742,-.148;3.3668,-.1386,-1.1032;-4.33,2.9555,-1.3081;-2.8519,3.8801,-1.1469;-4.0887,2.0006,.9289;-4.2041,3.7494,.9188;-1.4597,1.9179,-1.2556;-2.6519,1.757,-2.5253;-.8139,-.9601,2.7801;1.7776,1.6854,.598;-3.5326,-1.5353,.4724;-2.1482,-3.5893,.4037;.4551,-1.5487,-2.3383;3.4332,-1.3304,1.8264;3.2494,.3942,1.55;2.3464,-1.8022,-.4432; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6470697/Gau-3496833.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6470697/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Pyridalyl CONF13 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 35 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 14 14 15 15 16 17 18 19 19 20 21 22 22 23 23 23 24 25 27 27 27 28 28 16 17 29 29 26 26 26 13 15 14 18 19 27 18 25 13 14 30 31 32 33 34 35 16 17 20 21 22 20 21 36 37 24 38 24 25 26 39 40 28 41 42 29 43 1.7257 1.7241 1.7169 1.7198 1.3375 1.3418 1.3374 1.4246 1.3453 1.4235 1.3265 1.3494 1.4101 1.3133 1.3282 1.5218 1.5196 1.0942 1.092 1.0905 1.0897 1.0888 1.0936 1.3967 1.3913 1.3805 1.3869 1.4033 1.3914 1.3879 1.081 1.0797 1.3695 1.0806 1.3989 1.3808 1.4897 1.0825 1.0835 1.4955 1.0917 1.0933 1.3244 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 13 14 19 18 13 13 13 14 14 30 8 8 8 12 12 32 9 9 9 12 12 34 8 8 16 1 1 15 2 2 15 9 9 11 10 10 20 16 16 19 17 17 19 18 18 24 24 24 25 22 22 23 11 11 23 5 5 5 6 6 7 10 10 10 28 28 41 27 27 29 3 3 4 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 15 18 27 25 14 30 31 30 31 31 12 32 33 32 33 33 12 34 35 34 35 35 16 17 17 15 20 20 15 21 21 11 22 22 20 21 21 19 36 36 19 37 37 24 38 38 25 26 26 23 39 39 23 40 40 6 7 23 7 23 23 28 41 42 41 42 42 29 43 43 4 28 28 120.0501 119.0452 119.7448 118.4709 116.3206 105.8681 110.3218 109.4283 108.0408 106.4256 115.567 111.1374 104.0324 110.0945 108.4732 106.9992 107.7276 110.3691 110.0011 111.8385 110.3818 106.5378 123.8442 119.7605 116.2681 119.5757 118.2494 122.1479 118.4854 118.5761 122.9379 119.8419 116.8209 123.3371 115.5361 124.9358 119.5052 119.9923 120.2818 119.7181 119.1327 118.1945 122.672 117.6883 120.353 121.9489 117.8278 119.5191 122.6446 119.4846 119.7093 120.8055 123.1897 115.396 121.4139 106.8983 107.5222 112.362 106.473 111.318 111.9329 111.4321 104.7815 111.9608 108.8604 112.3867 106.9861 126.8487 115.7242 117.3933 113.8146 122.174 124.0114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 15 15 15 13 13 18 18 18 14 14 27 27 19 19 19 25 25 18 18 14 14 14 30 30 30 31 31 31 13 13 13 30 30 30 31 31 31 8 8 17 17 8 8 16 16 1 1 15 15 2 2 15 15 9 9 11 11 10 10 21 21 10 10 20 20 18 18 38 38 25 25 26 26 24 24 26 26 24 24 24 25 25 25 10 10 41 41 42 42 27 27 43 43 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 28 13 13 13 15 15 14 14 14 18 18 19 19 27 27 27 18 18 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 12 32 33 16 17 12 34 35 11 22 20 21 28 41 42 9 22 23 40 8 32 33 8 32 33 8 32 33 9 34 35 9 34 35 9 34 35 1 20 1 20 2 21 2 21 19 36 19 36 19 37 19 37 24 38 24 38 16 36 16 36 17 37 17 37 23 39 23 39 22 39 22 39 11 40 11 40 5 6 7 5 6 7 29 43 29 43 29 43 3 4 3 4 -70.728 55.6635 170.4802 -71.0768 113.1808 -161.9963 -39.6337 77.6416 -9.5895 170.3466 178.6494 -3.1043 -78.006 164.4298 48.824 179.5036 -0.4282 0.1277 179.8945 67.4257 -59.493 -176.2649 -170.8107 62.2707 -54.5012 -56.0545 177.0268 60.2549 44.2241 -77.2276 164.346 -75.6401 162.9082 44.4818 168.8779 47.4262 -71.0002 0.6659 -177.4133 176.5444 -1.5348 -3.0493 177.234 -179.1064 1.177 -177.0031 1.9822 1.1005 -179.9142 179.9063 -0.3967 -0.3773 179.3197 -179.5039 -0.6191 0.4298 179.3146 178.1257 -0.8654 -0.2225 -179.2135 -178.3129 2.0043 -0.1311 -179.8139 -0.1261 179.5956 -178.992 0.7298 -0.1429 -179.8616 178.8285 -0.8901 0.1536 -179.5995 -178.7835 1.4634 176.5939 -63.5422 55.4885 -4.4864 115.3776 -125.5917 132.5559 -49.6272 -112.3737 65.4433 5.9586 -176.2244 178.6128 -1.3064 0.8279 -179.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 783 A 754 A 1224 783 3809.2517112568 43 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= 754 RedAO= T EigKep= 1.12D-06 NBF= 754 NBsUse= 751 1.00D-06 EigRej= 7.36D-07 NBFU= 751 Berny optimization. local minimum Step number 35 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00290 0.00456 0.00604 0.00970 0.01246 0.01692 0.01717 0.01773 0.02023 0.02199 0.02219 0.02246 0.02254 0.02265 0.02270 0.02286 0.02317 0.02356 0.02371 0.02424 0.02478 0.02625 0.02939 0.03106 0.03241 0.03597 0.04180 0.04761 0.04985 0.05487 0.05668 0.05746 0.05911 0.07021 0.07610 0.08647 0.08839 0.09379 0.10753 0.11214 0.11421 0.11816 0.12066 0.13402 0.13912 0.14430 0.14810 0.15837 0.15962 0.15998 0.16003 0.16097 0.16276 0.21565 0.22277 0.22340 0.22799 0.23059 0.23470 0.23516 0.24090 0.24325 0.24604 0.24807 0.24917 0.24969 0.25014 0.25084 0.25230 0.25312 0.26948 0.27240 0.27643 0.29539 0.29991 0.30537 0.32565 0.32968 0.33054 0.33643 0.33927 0.34279 0.34428 0.34471 0.34513 0.34638 0.34757 0.34863 0.34965 0.35478 0.35633 0.35738 0.35848 0.35936 0.36109 0.36338 0.38388 0.40411 0.41984 0.42327 0.42902 0.43930 0.44409 0.44617 0.47048 0.47755 0.47927 0.48693 0.49576 0.50347 0.51806 0.53702 0.56364 0.56826 0.57450 0.58411 0.59087 0.61650 0.62604 0.66888 0.80659 3.28594 -2.27581256e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.31816 3.31377 3.29658 3.30030 2.56011 2.57465 2.55863 2.73467 2.57267 2.73433 2.53711 2.58212 2.70818 2.50473 2.52932 2.88627 2.87902 2.07152 2.06675 2.05784 2.06007 2.05363 2.06571 2.65862 2.64706 2.61838 2.63110 2.66273 2.63763 2.63251 2.04288 2.03738 2.60001 2.04353 2.65375 2.62103 2.82348 2.04759 2.04758 2.83573 2.06348 2.06433 2.51172 2.04578 2.09795 2.07262 2.09020 2.05688 2.00554 1.85817 1.92140 1.91161 1.88824 1.87482 1.99821 1.92447 1.80680 1.92195 1.91424 1.89269 1.87578 1.90633 1.90006 1.95742 1.94576 1.87775 2.16753 2.08746 2.02398 2.09663 2.05241 2.13373 2.07613 2.05935 2.14769 2.09206 2.03122 2.15989 2.00950 2.18377 2.08963 2.09317 2.10621 2.08351 2.07780 2.06858 2.13673 2.05638 2.08807 2.13849 2.06890 2.09157 2.12236 2.07666 2.10567 2.10085 2.14757 2.02645 2.10914 1.85431 1.87274 1.96332 1.85197 1.95433 1.95979 1.94227 1.81276 1.93925 1.90890 1.96702 1.88621 2.21491 2.01910 2.04915 1.98597 2.12762 2.16959 -1.33757 0.84106 2.86261 -1.20133 2.04286 -2.71823 -0.59067 1.45511 -0.15559 2.97883 -3.13731 -0.02165 -1.38120 2.85003 0.82610 3.11980 -0.01406 0.00432 3.13811 1.17662 -1.00334 -3.08488 -2.98710 1.11611 -0.96543 -0.96019 -3.14015 1.06149 0.82585 -1.26956 2.90667 -1.26424 2.92353 0.81658 2.98043 0.88502 -1.22193 0.03826 -3.07170 3.08064 -0.02932 -0.08475 3.06256 -3.13198 0.01533 -3.08174 0.03326 0.02898 -3.13920 -3.13698 -0.00771 -0.00105 3.12821 -3.11918 -0.00099 0.01493 3.13312 3.10404 -0.01130 -0.01312 -3.12847 -3.11503 0.03940 -0.00047 -3.12923 -0.00574 3.13184 -3.12321 0.01437 -0.00298 -3.14057 3.11055 -0.02704 0.00403 -3.12940 -3.10898 0.04077 2.95601 -1.24023 0.84125 -0.21452 1.87242 -2.32928 2.23511 -0.91559 -2.05532 1.07717 0.04316 -3.10754 -3.13365 0.00865 0.01718 -3.12370 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 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3.29658 3.30029 2.56011 2.57465 2.55863 2.73468 2.57266 2.73435 2.53711 2.58212 2.70819 2.50473 2.52932 2.88627 2.87902 2.07152 2.06675 2.05785 2.06007 2.05363 2.06571 2.65862 2.64705 2.61838 2.63110 2.66272 2.63764 2.63251 2.04287 2.03738 2.60001 2.04353 2.65375 2.62102 2.82347 2.04759 2.04758 2.83572 2.06347 2.06433 2.51172 2.04579 2.09799 2.07263 2.09022 2.05689 2.00555 1.85816 1.92141 1.91161 1.88824 1.87481 1.99826 1.92446 1.80676 1.92196 1.91423 1.89269 1.87579 1.90634 1.90005 1.95742 1.94576 1.87775 2.16751 2.08748 2.02398 2.09661 2.05242 2.13374 2.07612 2.05935 2.14770 2.09206 2.03122 2.15988 2.00950 2.18376 2.08963 2.09317 2.10621 2.08351 2.07780 2.06859 2.13673 2.05638 2.08807 2.13849 2.06890 2.09156 2.12237 2.07666 2.10566 2.10085 2.14757 2.02644 2.10914 1.85431 1.87273 1.96334 1.85198 1.95431 1.95980 1.94225 1.81274 1.93927 1.90892 1.96702 1.88620 2.21491 2.01910 2.04914 1.98597 2.12761 2.16961 -1.33733 0.84134 2.86286 -1.20152 2.04270 -2.71818 -0.59062 1.45516 -0.15572 2.97870 -3.13764 -0.02201 -1.38110 2.85014 0.82621 3.11975 -0.01412 0.00430 3.13812 1.17659 -1.00340 -3.08494 -2.98714 1.11606 -0.96549 -0.96023 -3.14022 1.06142 0.82585 -1.26957 2.90667 -1.26423 2.92353 0.81659 2.98045 0.88502 -1.22192 0.03843 -3.07157 3.08078 -0.02922 -0.08491 3.06242 -3.13211 0.01523 -3.08178 0.03321 0.02897 -3.13922 -3.13694 -0.00767 -0.00104 3.12823 -3.11911 -0.00096 0.01500 3.13316 3.10393 -0.01141 -0.01321 -3.12855 -3.11492 0.03950 -0.00038 -3.12915 -0.00575 3.13179 -3.12318 0.01436 -0.00303 -3.14058 3.11051 -0.02704 0.00410 -3.12936 -3.10892 0.04080 2.95624 -1.24001 0.84147 -0.21429 1.87265 -2.32905 2.23496 -0.91569 -2.05549 1.07705 0.04300 -3.10765 -3.13360 0.00875 0.01719 -3.12364 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001029 0.000249 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.696352e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 14 14 15 15 16 17 18 19 19 20 21 22 22 23 23 23 24 25 27 27 27 28 28 16 17 29 29 26 26 26 13 15 14 18 19 27 18 25 13 14 30 31 32 33 34 35 16 17 20 21 22 20 21 36 37 24 38 24 25 26 39 40 28 41 42 29 43 1.7559 1.7536 1.7445 1.7464 1.3548 1.3624 1.354 1.4471 1.3614 1.4469 1.3426 1.3664 1.4331 1.3254 1.3385 1.5273 1.5235 1.0962 1.0937 1.089 1.0901 1.0867 1.0931 1.4069 1.4008 1.3856 1.3923 1.4091 1.3958 1.3931 1.081 1.0781 1.3759 1.0814 1.4043 1.387 1.4941 1.0835 1.0835 1.5006 1.0919 1.0924 1.3291 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 13 14 19 18 13 13 13 14 14 30 8 8 8 12 12 32 9 9 9 12 12 34 8 8 16 1 1 15 2 2 15 9 9 11 10 10 20 16 16 19 17 17 19 18 18 24 24 24 25 22 22 23 11 11 23 5 5 5 6 6 7 10 10 10 28 28 41 27 27 29 3 3 4 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 15 18 27 25 14 30 31 30 31 31 12 32 33 32 33 33 12 34 35 34 35 35 16 17 17 15 20 20 15 21 21 11 22 22 20 21 21 19 36 36 19 37 37 24 38 38 25 26 26 23 39 39 23 40 40 6 7 23 7 23 23 28 41 42 41 42 42 29 43 43 4 28 28 120.2034 118.7525 119.7595 117.8508 114.9092 106.4651 110.0883 109.5272 108.188 107.4192 114.489 110.2643 103.522 110.1197 109.6778 108.4432 107.4743 109.2248 108.8653 112.152 111.4838 107.5873 124.1903 119.6027 115.9657 120.1281 117.5945 122.2537 118.9535 117.9919 123.0538 119.8661 116.3801 123.7524 115.1359 125.1206 119.7271 119.9298 120.6767 119.3762 119.0491 118.5212 122.4257 117.8219 119.6374 122.5265 118.5394 119.8383 121.6021 118.9837 120.6459 120.3701 123.0465 116.1069 120.8451 106.244 107.2999 112.4899 106.1102 111.9748 112.2879 111.284 103.8635 111.1108 109.3719 112.7019 108.0719 126.9049 115.6856 117.4075 113.7878 121.9037 124.3085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 15 13 13 18 18 18 14 14 27 27 19 19 19 25 25 18 18 14 14 14 30 30 30 31 31 31 13 13 13 30 30 30 31 31 31 8 8 17 17 8 8 16 16 1 1 15 15 2 2 15 15 9 9 11 11 10 10 21 21 10 10 20 20 18 18 38 38 25 25 26 26 24 24 26 26 24 24 24 25 25 25 10 10 41 41 42 42 27 27 43 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 13 13 13 15 15 14 14 14 18 18 19 19 27 27 27 18 18 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 12 32 33 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8.623306 8.852228 2.406917 2.496756 1.767875 0.000000 4.752826 2.827544 5.821726 5.779415 6.333227 6.578140 7.029153 3.013882 2.076095 5.257901 2.409437 2.179601 2.956925 1.086733 2.752085 3.610190 2.623845 2.537219 4.118337 4.200237 3.400214 3.871031 4.688610 4.774364 3.646978 6.051608 5.808540 5.500655 5.451044 3.065873 2.437656 3.327551 3.926284 0.000000 5.714881 4.358775 6.656318 7.148366 6.912206 7.432277 7.380945 4.182335 2.076400 6.765368 2.934508 2.176208 3.504939 1.093127 4.256552 4.967332 4.365363 2.856280 5.708510 5.631585 5.121911 4.156196 5.226294 5.189192 4.230114 6.640062 7.324115 6.809978 6.682701 2.430689 2.554011 3.745081 4.306140 1.758921 0.000000 2.821192 5.595529 6.940638 6.559327 5.610417 4.085973 5.538620 4.590704 4.697377 2.523799 4.451828 6.022481 5.245152 5.480831 3.423084 2.148704 3.842233 4.076505 2.144107 1.081043 3.387897 3.644867 4.005134 3.600026 4.395497 4.667321 3.956299 4.707487 5.768382 6.770134 6.680227 4.764211 6.083613 5.106189 6.397999 0.000000 5.609580 2.795556 4.326380 2.734032 5.718052 5.577106 7.063889 4.516049 5.234463 2.765348 4.136405 5.618084 5.560491 4.896168 3.410989 3.855316 2.129421 4.811088 2.171102 3.405346 1.078136 5.581857 5.069539 5.686935 4.265351 5.733444 2.624108 2.880143 2.921394 6.677024 5.602125 5.882253 6.421210 3.862993 5.539639 4.300601 0.000000 3.460552 6.566749 7.712968 8.416999 5.752331 5.097783 4.944555 4.945166 2.553916 5.530567 3.369444 4.680733 4.455235 3.989992 4.433835 3.697170 5.242138 2.159131 4.851640 3.933707 5.443377 1.081392 3.396759 2.159263 3.813244 4.663077 6.705321 6.626223 7.335832 4.849604 5.709541 3.566729 5.323764 4.387479 4.538938 3.876253 6.326253 0.000000 4.968868 7.706176 6.954540 8.084524 4.030681 3.038253 2.697814 6.727489 4.475138 4.884737 3.873550 6.777511 6.608861 5.754196 5.802634 4.822832 6.211314 3.381072 4.855961 4.267933 5.820623 2.141697 2.164422 1.083536 3.387292 2.719782 5.911795 5.720279 6.658001 7.115782 7.689946 5.834656 7.567914 5.797458 6.187015 3.805812 6.512554 2.509747 0.000000 6.583413 5.590198 2.912142 4.629901 2.430481 3.585651 3.843084 6.390099 4.366318 4.131275 2.059585 6.079063 6.584871 4.620815 5.361090 5.295163 4.794609 3.244571 4.082319 4.700776 4.138529 3.816717 2.153800 3.393027 1.083533 2.747246 4.188049 3.064847 3.189020 6.732333 6.488590 6.460921 7.666501 4.065955 4.686735 5.096537 4.139508 4.895541 4.300833 0.000000 6.976951 6.432936 4.704797 3.927692 4.748027 3.912354 5.985866 7.378753 7.454197 1.999014 5.872218 8.646411 8.359766 7.715041 6.040373 5.585252 5.280694 6.498535 3.251287 4.315443 3.904372 6.555024 5.114221 5.892598 5.134712 4.804320 1.091945 2.128657 3.208002 9.603958 8.917361 8.285031 9.282405 6.852880 8.337656 4.370594 3.682067 7.332195 6.239120 4.914084 0.000000 6.581247 4.914904 4.459279 2.753512 5.508006 5.014911 6.919329 6.292309 6.886740 2.091612 5.486137 7.640290 7.401252 6.846482 5.044968 4.972552 4.031597 6.169158 2.661008 3.984845 2.696870 6.558599 5.489278 6.235602 5.099582 5.608909 1.092396 2.170353 2.721259 8.673535 7.734388 7.538900 8.263081 5.873904 7.494240 4.453440 2.201743 7.328432 6.813101 4.847864 1.767974 0.000000 7.019117 6.202800 2.798212 3.699139 2.445864 2.688803 4.180085 7.218494 6.189534 2.710652 4.130274 7.737939 7.845761 6.487253 5.929392 5.601779 5.169931 5.043483 3.501772 4.495116 3.944128 5.232050 3.254631 4.445738 3.092715 2.897269 2.198189 1.082580 2.064778 8.571613 8.082399 7.722021 8.893795 5.714959 6.844429 4.671311 3.719866 6.218081 4.993988 2.605913 2.549298 3.106690 0.000000 C18H14Cl4F3NO3 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 0 0 0 0 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5041,-1.5466,1.9474;-2.0755,3.1359,-.4825;3.8517,1.6515,-1.586;2.6302,3.6847,.1242;3.7203,-1.9614,-.6447;2.8782,-2.5244,1.2783;3.0692,-4.0132,-.2902;-3.9513,.9904,.2613;-2.3309,-1.3195,-1.7899;1.1391,.2965,2.371;-.0672,-.8687,-1.7272;-4.0187,.3411,-2.1539;-4.5292,.1118,-.7328;-2.5539,-.015,-2.3748;-2.6881,.7701,.7187;-2.3175,-.3246,1.521;-1.6938,1.731,.4949;-1.0876,-1.6518,-1.4073;-.0752,.513,1.7832;-1.0374,-.4671,2.0318;-.4041,1.623,1.0083;-.9584,-2.8414,-.6634;1.3876,-2.3696,-.5564;.2993,-3.1961,-.2329;1.1514,-1.2252,-1.3035;2.7556,-2.7154,-.0651;2.1983,1.2439,2.1854;2.8598,1.0668,.8501;3.0768,2.0069,-.064;-4.6475,-.2694,-2.8123;-4.1628,1.3867,-2.4407;-4.3846,-.9288,-.4462;-5.5945,.338,-.6845;-1.8831,.704,-1.9122;-2.3086,-.0582,-3.4392;-.7797,-1.3201,2.644;.3077,2.3999,.7799;-1.8383,-3.4264,-.4331;.4499,-4.0969,.3502;1.9651,-.5669,-1.5838;2.9095,.9997,2.9772;1.846,2.2649,2.3493;3.1983,.0638,.6236; 0.1638880 0.1131423 0.0877127 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= 761 760 760 761 761 MxSgAt= 43 MxSgA2= 43. 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= 754 RedAO= T EigKep= 1.13D-06 NBF= 754 NBsUse= 751 1.00D-06 EigRej= 7.97D-07 NBFU= 751 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= 760 758 759 759 760 MxSgAt= 43 MxSgA2= 43. 1 -2.68327514e-01 -1.47307890e-01 -1.41954532e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 17 17 17 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011979167 -0.003813812 0.006684023 0.003679825 0.011945039 -0.007234775 -0.001261487 -0.004584238 -0.013511889 0.006475258 0.012361413 0.002794051 0.011260654 0.001363286 -0.009288987 0.007201827 -0.003534024 0.014927485 -0.007815011 -0.013390951 -0.004183186 -0.001598116 0.010729690 0.005481141 -0.010602237 0.003012542 0.005397305 -0.001216373 -0.010214420 0.006870211 0.004474670 0.009055693 -0.006773076 -0.001366127 0.003024938 -0.002974331 -0.011534754 0.000326928 -0.003097637 0.004094947 0.009669532 -0.006230852 0.003739132 -0.004968478 -0.001005057 0.005027617 -0.000837558 -0.000872871 0.000935503 -0.004170888 0.002293397 -0.001566190 -0.007516968 0.003028672 -0.005765755 0.005066143 -0.000311889 -0.000611994 -0.004462880 0.002048253 0.005733166 0.001759192 -0.002406688 -0.004305945 -0.000331536 0.002595287 -0.001618532 0.000914220 0.000552424 -0.002172227 -0.004933533 0.003604647 0.008632509 -0.003146765 -0.004381103 -0.005912008 0.011513057 -0.001555053 0.011579642 0.000592259 -0.002264537 -0.001373847 -0.004818878 0.001212312 -0.002840929 -0.002892139 0.004813375 -0.001512274 -0.000908870 -0.000524242 0.001199131 0.001034402 0.000447195 0.001897531 -0.001376384 0.000040937 0.000239626 0.001236063 0.000949264 -0.000292161 -0.001648081 0.001352548 -0.000228105 -0.001446137 -0.000479253 0.000743532 -0.000322006 -0.000060319 -0.000336841 -0.000800274 0.000294594 -0.000661732 0.001136312 0.000068985 0.000823286 -0.001438526 0.000225090 0.001334782 -0.001747699 0.000162652 -0.000284369 -0.001155197 0.000953173 -0.001096708 0.000503188 0.000325370 -0.001119751 -0.000783652 0.000033353 0.014927485 0.005104747 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -3115.56574637341 -3115.56575585651 -0.000009483103 -3115.56575589421 -0.000000037699 -3115.56575594993 -0.000000055725 -3115.56575595901 -0.000000009079 -3115.56575595978 -0.000000000767 -3115.56575596039 -0.000000000615 -3115.56575596033 0.000000000066 -3115.56575596022 0.000000000106 -3115.56575596038 -0.000000000161 -3115.56575596 10 3.106581305338e+03 -1.499549438889e+04 4.956566285123e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323380160 LenY= 11322766288 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) PT232758.200S Tue Sep 3 04:09:48 2024 Mulliken charges: 1 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 Cl Cl Cl Cl F F F O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.243183 0.167456 0.380637 0.482837 -0.115903 -0.044285 -0.060881 -0.036350 0.084565 -0.030923 0.051786 -0.351826 -0.321990 -0.230203 -0.989534 1.236478 0.336338 0.075499 -0.806062 -0.287752 0.002890 -0.081031 -0.006381 -0.203239 -0.770183 0.653547 -0.440959 -0.223026 -0.525325 0.158273 0.191193 0.174538 0.158488 0.200081 0.169763 0.145555 0.130952 0.145748 0.151620 0.169174 0.179889 0.155986 0.165744 -0.00000 -101.58957 -101.58483 -101.56794 -101.56321 -24.72839 -24.72331 -24.72062 -19.17730 -19.17658 -19.15775 -14.33160 -10.44349 -10.31195 -10.29131 -10.26185 -10.26156 -10.25906 -10.25679 -10.25430 -10.23878 -10.23642 -10.23447 -10.22105 -10.21655 -10.21644 -10.20433 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1.96900 1.97634 1.97948 1.98503 1.99477 2.00192 2.01314 2.01899 2.02878 2.04407 2.05920 2.07210 2.07747 2.09103 2.10138 2.10289 2.12286 2.12823 2.13645 2.14724 2.15565 2.16435 2.18353 2.20215 2.20774 2.22390 2.22929 2.23934 2.25942 2.26808 2.27396 2.27827 2.28550 2.29725 2.30599 2.31862 2.31950 2.33174 2.34403 2.35466 2.35880 2.36532 2.37522 2.37967 2.40484 2.41528 2.45000 2.45926 2.47617 2.48156 2.50201 2.50557 2.50918 2.52686 2.53818 2.54512 2.55609 2.56844 2.57242 2.57901 2.60696 2.61413 2.62625 2.64007 2.65156 2.67142 2.67654 2.69803 2.70166 2.72312 2.72949 2.74607 2.75976 2.76077 2.77323 2.77727 2.79180 2.79522 2.80214 2.80764 2.80873 2.81828 2.83043 2.83732 2.84336 2.84732 2.85742 2.86107 2.87978 2.88928 2.89883 2.90526 2.91494 2.93650 2.93917 2.95006 2.96157 2.96975 2.97245 2.99090 2.99545 3.00323 3.02375 3.04965 3.05151 3.08455 3.09109 3.10459 3.12828 3.13722 3.14174 3.16234 3.17016 3.17826 3.19194 3.20330 3.21479 3.22343 3.25125 3.26568 3.27736 3.29872 3.32592 3.36335 3.37382 3.38754 3.40668 3.42509 3.42991 3.48016 3.50629 3.53113 3.55358 3.62084 3.69875 3.70862 3.72401 3.73984 3.74258 3.74626 3.76713 3.77261 3.77380 3.78256 3.79666 3.82616 3.84381 3.84838 3.87560 3.88118 3.90406 3.92797 3.96466 3.96715 4.00734 4.03028 4.05688 4.06546 4.08985 4.10135 4.10775 4.12761 4.15201 4.15669 4.18871 4.20322 4.23347 4.26864 4.33492 4.45011 4.51532 4.71626 4.82814 4.91800 4.93147 5.11362 5.13980 5.19136 5.21923 5.37880 5.42232 5.43725 5.73743 5.82630 5.83602 6.33472 6.36291 6.38243 6.41281 6.42215 6.44848 6.49575 6.72646 6.76157 9.75446 9.79116 9.83890 9.86635 23.51578 23.52278 23.54945 23.72958 23.84024 23.85969 23.88149 23.89110 23.91334 23.92751 23.95955 23.96502 23.99476 24.06346 24.06528 24.13485 24.13875 24.17299 25.88606 25.90768 26.00296 26.02841 26.04716 26.07764 26.24482 26.28072 26.55533 26.60848 26.84386 26.93477 35.68642 49.95449 49.97496 49.99499 66.75346 66.78273 66.83054 215.74839 215.78747 215.84336 215.87575 1-A. Mulliken charges: 1 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 Cl Cl Cl Cl F F F O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.251165 0.229287 0.315172 0.448610 -0.102866 -0.041018 -0.071866 -0.043679 0.029184 -0.028564 0.057208 -0.366805 -0.297627 -0.187116 -0.959088 1.273723 0.274544 0.080128 -0.859194 -0.353732 0.063843 -0.155921 -0.090397 -0.224419 -0.454441 0.541589 -0.423488 -0.356299 -0.342659 0.158397 0.189523 0.175861 0.162151 0.196841 0.169666 0.148913 0.120454 0.143151 0.152944 0.158174 0.181632 0.160360 0.178990 -0.00000 -3.16339342e-01 -2.08797182e-01 -1.69565364e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8041 -0.5307 -0.4310 1.0554 -196.4344 -196.0334 -192.2496 10.4836 12.7065 1.1769 -1.5286 -1.1276 2.6562 10.4836 12.7065 1.1769 -3.4446 -38.8060 -12.8904 -1.8357 -3.5711 -31.4885 17.5841 4.2921 13.3962 17.0069 -8296.7666 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -3115.565756 2.21E-9 2.226E-6 10.6918512,-6.9838842,-3.707967,-0.7765414,5.0450243,-6.263752 C01 [X(C18H14Cl4F3N1O3)] -0.4102411 0.0474763 -0.0432149 -0.000001837 0.000000935 -0.000001543 -0.000000242 0.000000768 -0.000002500 -0.000000483 -0.000000926 -0.000000062 0.000001005 -0.000000521 -0.000000425 -0.000001199 -0.000001612 0.000006000 0.000001973 -0.000000218 0.000002687 -0.000001830 -0.000004316 0.000001148 0.000000118 -0.000009438 0.000002453 0.000000466 0.000002135 0.000003692 0.000000286 0.000005530 0.000000804 -0.000001177 -0.000000124 0.000001545 0.000001504 0.000000671 -0.000003337 0.000002318 0.000002099 -0.000001377 -0.000001229 0.000000196 0.000000130 -0.000004415 0.000010696 -0.000004309 0.000001426 -0.000000212 0.000000786 0.000000631 -0.000003139 -0.000000300 0.000001550 -0.000001923 -0.000004777 0.000002544 -0.000002655 0.000000668 -0.000002507 -0.000000121 -0.000000007 0.000000679 0.000001544 0.000001226 -0.000000712 -0.000001590 0.000000622 0.000001611 0.000000260 0.000002872 -0.000002367 0.000000318 0.000001156 -0.000000545 -0.000002166 -0.000000463 0.000001514 0.000004218 -0.000006224 -0.000001246 0.000000247 -0.000000385 -0.000000324 -0.000001774 0.000003325 -0.000000107 0.000002552 0.000000009 -0.000000657 0.000000377 -0.000000640 -0.000000964 0.000000143 -0.000001978 -0.000000801 0.000000049 -0.000000516 0.000001415 0.000001323 -0.000001336 0.000000907 0.000001582 -0.000000549 0.000001436 -0.000001713 -0.000000732 -0.000000365 0.000000601 -0.000000191 -0.000000440 -0.000000739 -0.000001353 0.000000017 0.000000338 -0.000000151 0.000000546 0.000000172 0.000000642 0.000000598 -0.000000702 0.000000867 -0.000000903 0.000000702 0.000002184 0.000001250 -0.000000376 -0.000000344 0.000000559 -0.000003191 0.000000683 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0458,.6202,3.0287;.13,3.7721,-.1099;3.2515,-.8156,-2.8961;4.1031,1.2989,-1.0644;1.2357,-3.709,-1.6629;.8483,-3.8979,.4675;-.3865,-4.9824,-.9512;-2.3328,3.1097,1.3635;-3.1616,.582,-.8931;1.6149,-.7709,1.8125;-1.205,-.4306,-1.5846;-3.499,2.9531,-.8444;-3.5894,2.8936,.6791;-2.7056,1.8211,-1.4849;-1.4022,2.1174,1.4164;-1.557,.9267,2.1497;-.1532,2.3071,.8114;-2.3362,-.4769,-.8953;.6789,.2061,1.6212;-.5507,-.0213,2.2413;.8819,1.3802,.8995;-2.7436,-1.5899,-.1332;-.7006,-2.6411,-.8105;-1.907,-2.6814,-.0928;-.4002,-1.4991,-1.538;.2407,-3.7997,-.748;2.9147,-.6357,1.2243;2.8941,-.9986,-.2316;3.3531,-.2682,-1.2428;-4.5295,2.9353,-1.2177;-3.0538,3.9018,-1.1575;-4.0313,1.9486,.9915;-4.22,3.7057,1.0415;-1.6367,1.9249,-1.3189;-2.8696,1.7785,-2.5648;-.698,-.9287,2.8101;1.8099,1.5952,.3944;-3.6776,-1.5527,.4105;-2.1708,-3.5584,.4863;.5149,-1.4322,-2.1143;3.525,-1.3588,1.7692;3.3267,.3598,1.4048;2.4643,-1.9635,-.4687; Gaussian 16 GINC-FUENTE ALCAMI Optimization Pyridalyl CONF13 gas EM64L-G16RevC.01 123 C1[X(C18H14Cl4F3NO3)] 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 0 0 0 0 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0458,.6202,3.0287;.13,3.7721,-.1099;3.2515,-.8156,-2.8961;4.1031,1.2989,-1.0644;1.2357,-3.709,-1.6629;.8483,-3.8979,.4675;-.3865,-4.9824,-.9512;-2.3328,3.1097,1.3635;-3.1616,.582,-.8931;1.6149,-.7709,1.8125;-1.205,-.4306,-1.5846;-3.499,2.9531,-.8444;-3.5894,2.8936,.6791;-2.7056,1.8211,-1.4849;-1.4022,2.1174,1.4164;-1.557,.9267,2.1497;-.1532,2.3071,.8114;-2.3362,-.4769,-.8953;.6789,.2061,1.6212;-.5507,-.0213,2.2413;.882,1.3802,.8995;-2.7436,-1.5899,-.1332;-.7006,-2.6411,-.8105;-1.907,-2.6814,-.0928;-.4002,-1.4991,-1.538;.2407,-3.7997,-.748;2.9147,-.6357,1.2243;2.8941,-.9986,-.2316;3.3531,-.2682,-1.2428;-4.5295,2.9353,-1.2177;-3.0538,3.9018,-1.1575;-4.0313,1.9486,.9915;-4.22,3.7057,1.0415;-1.6367,1.9249,-1.3189;-2.8696,1.7785,-2.5648;-.698,-.9287,2.8101;1.8099,1.5952,.3944;-3.6776,-1.5527,.4105;-2.1708,-3.5584,.4863;.5149,-1.4322,-2.1143;3.525,-1.3588,1.7692;3.3267,.3598,1.4048;2.4643,-1.9635,-.4687; Optimization Pyridalyl CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 35 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 14 14 15 15 16 17 18 19 19 20 21 22 22 23 23 23 24 25 27 27 27 28 28 16 17 29 29 26 26 26 13 15 14 18 19 27 18 25 13 14 30 31 32 33 34 35 16 17 20 21 22 20 21 36 37 24 38 24 25 26 39 40 28 41 42 29 43 1.7559 1.7536 1.7445 1.7464 1.3548 1.3624 1.354 1.4471 1.3614 1.4469 1.3426 1.3664 1.4331 1.3254 1.3385 1.5273 1.5235 1.0962 1.0937 1.089 1.0901 1.0867 1.0931 1.4069 1.4008 1.3856 1.3923 1.4091 1.3958 1.3931 1.081 1.0781 1.3759 1.0814 1.4043 1.387 1.4941 1.0835 1.0835 1.5006 1.0919 1.0924 1.3291 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A67 A68 A69 A70 A71 A72 A73 13 14 19 18 13 13 13 14 14 30 8 8 8 12 12 32 9 9 9 12 12 34 8 8 16 1 1 15 2 2 15 9 9 11 10 10 20 16 16 19 17 17 19 18 18 24 24 24 25 22 22 23 11 11 23 5 5 5 6 6 7 10 10 10 28 28 41 27 27 29 3 3 4 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 15 18 27 25 14 30 31 30 31 31 12 32 33 32 33 33 12 34 35 34 35 35 16 17 17 15 20 20 15 21 21 11 22 22 20 21 21 19 36 36 19 37 37 24 38 38 25 26 26 23 39 39 23 40 40 6 7 23 7 23 23 28 41 42 41 42 42 29 43 43 4 28 28 120.2034 118.7525 119.7595 117.8508 114.9092 106.4651 110.0883 109.5272 108.188 107.4192 114.489 110.2643 103.522 110.1197 109.6778 108.4432 107.4743 109.2248 108.8653 112.152 111.4838 107.5873 124.1903 119.6027 115.9657 120.1281 117.5945 122.2537 118.9535 117.9919 123.0538 119.8661 116.3801 123.7524 115.1359 125.1206 119.7271 119.9298 120.6767 119.3762 119.0491 118.5212 122.4257 117.8219 119.6374 122.5265 118.5394 119.8383 121.6021 118.9837 120.6459 120.3701 123.0465 116.1069 120.8451 106.244 107.2999 112.4899 106.1102 111.9748 112.2879 111.284 103.8635 111.1108 109.3719 112.7019 108.0719 126.9049 115.6856 117.4075 113.7878 121.9037 124.3085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 15 15 15 13 13 18 18 18 14 14 27 27 19 19 19 25 25 18 18 14 14 14 30 30 30 31 31 31 13 13 13 30 30 30 31 31 31 8 8 17 17 8 8 16 16 1 1 15 15 2 2 15 15 9 9 11 11 10 10 21 21 10 10 20 20 18 18 38 38 25 25 26 26 24 24 26 26 24 24 24 25 25 25 10 10 41 41 42 42 27 27 43 43 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 28 13 13 13 15 15 14 14 14 18 18 19 19 27 27 27 18 18 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 12 32 33 16 17 12 34 35 11 22 20 21 28 41 42 9 22 23 40 8 32 33 8 32 33 8 32 33 9 34 35 9 34 35 9 34 35 1 20 1 20 2 21 2 21 19 36 19 36 19 37 19 37 24 38 24 38 16 36 16 36 17 37 17 37 23 39 23 39 22 39 22 39 11 40 11 40 5 6 7 5 6 7 29 43 29 43 29 43 3 4 3 4 -76.6372 48.1894 164.0153 -68.8309 117.0473 -155.7429 -33.8431 83.3717 -8.9148 170.6743 -179.7548 -1.2406 -79.1371 163.2948 47.3319 178.7516 -0.8057 0.2472 179.8003 67.4156 -57.4873 -176.7509 -171.1485 63.9486 -55.315 -55.0147 -179.9175 60.8189 47.3177 -72.7405 166.5401 -72.4356 167.5062 46.7869 170.7659 50.7077 -70.0116 2.192 -175.9957 176.5078 -1.6799 -4.856 175.4718 -179.4492 0.8786 -176.5708 1.9057 1.6606 -179.8629 -179.7354 -0.4418 -0.0603 179.2333 -178.7159 -0.0568 0.8555 179.5147 177.8486 -0.6477 -0.752 -179.2483 -178.478 2.2573 -0.027 -179.2916 -0.3288 179.441 -178.9465 0.8233 -0.1708 -179.9412 178.2214 -1.5491 0.2311 -179.3014 -178.1314 2.3361 169.3671 -71.0601 48.2003 -12.2913 107.2815 -133.4582 128.0621 -52.4596 -117.7612 61.717 2.4728 -178.0489 -179.5451 0.4957 0.9845 -178.9746 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00092 0.00338 0.00380 0.00513 0.00605 0.00771 0.01175 0.01322 0.01411 0.01584 0.01731 0.01740 0.01894 0.02045 0.02141 0.02201 0.02459 0.02573 0.02617 0.02681 0.02845 0.02929 0.03044 0.03133 0.03403 0.03676 0.03848 0.04012 0.04693 0.04750 0.04920 0.05464 0.05838 0.06249 0.06299 0.07414 0.08297 0.09315 0.09501 0.09800 0.10047 0.10592 0.10844 0.11121 0.11416 0.11606 0.11865 0.11905 0.12313 0.12796 0.12875 0.13345 0.13739 0.14701 0.15654 0.15807 0.16088 0.18705 0.18862 0.19023 0.19176 0.19344 0.20099 0.20517 0.21120 0.21319 0.22216 0.22587 0.22865 0.23193 0.23623 0.23937 0.24851 0.25392 0.25817 0.26239 0.26408 0.27066 0.27483 0.28661 0.28747 0.29121 0.30711 0.31327 0.31672 0.32138 0.32462 0.32747 0.33229 0.33465 0.33743 0.33874 0.34096 0.34816 0.34890 0.35191 0.35207 0.35532 0.35785 0.35968 0.36356 0.36524 0.36610 0.36877 0.38304 0.40006 0.40364 0.42585 0.43580 0.44258 0.46344 0.47074 0.47264 0.48390 0.49884 0.50415 0.52040 0.53216 0.58730 0.61690 0.68121 0.81617 3.55108 Angle between quadratic step and forces= 69.64 degrees. 1 2 0.00019088 0.00000008 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.31816 3.31377 3.29658 3.30030 2.56011 2.57465 2.55863 2.73467 2.57267 2.73433 2.53711 2.58212 2.70818 2.50473 2.52932 2.88627 2.87902 2.07152 2.06675 2.05784 2.06007 2.05363 2.06571 2.65862 2.64706 2.61838 2.63110 2.66273 2.63763 2.63251 2.04288 2.03738 2.60001 2.04353 2.65375 2.62103 2.82348 2.04759 2.04758 2.83573 2.06348 2.06433 2.51172 2.04578 2.09795 2.07262 2.09020 2.05688 2.00554 1.85817 1.92140 1.91161 1.88824 1.87482 1.99821 1.92447 1.80680 1.92195 1.91424 1.89269 1.87578 1.90633 1.90006 1.95742 1.94576 1.87775 2.16753 2.08746 2.02398 2.09663 2.05241 2.13373 2.07613 2.05935 2.14769 2.09206 2.03122 2.15989 2.00950 2.18377 2.08963 2.09317 2.10621 2.08351 2.07780 2.06858 2.13673 2.05638 2.08807 2.13849 2.06890 2.09157 2.12236 2.07666 2.10567 2.10085 2.14757 2.02645 2.10914 1.85431 1.87274 1.96332 1.85197 1.95433 1.95979 1.94227 1.81276 1.93925 1.90890 1.96702 1.88621 2.21491 2.01910 2.04915 1.98597 2.12762 2.16959 -1.33757 0.84106 2.86261 -1.20133 2.04286 -2.71823 -0.59067 1.45511 -0.15559 2.97883 -3.13731 -0.02165 -1.38120 2.85003 0.82610 3.11980 -0.01406 0.00432 3.13811 1.17662 -1.00334 -3.08488 -2.98710 1.11611 -0.96543 -0.96019 -3.14015 1.06149 0.82585 -1.26956 2.90667 -1.26424 2.92353 0.81658 2.98043 0.88502 -1.22193 0.03826 -3.07170 3.08064 -0.02932 -0.08475 3.06256 -3.13198 0.01533 -3.08174 0.03326 0.02898 -3.13920 -3.13698 -0.00771 -0.00105 3.12821 -3.11918 -0.00099 0.01493 3.13312 3.10404 -0.01130 -0.01312 -3.12847 -3.11503 0.03940 -0.00047 -3.12923 -0.00574 3.13184 -3.12321 0.01437 -0.00298 -3.14057 3.11055 -0.02704 0.00403 -3.12940 -3.10898 0.04077 2.95601 -1.24023 0.84125 -0.21452 1.87242 -2.32928 2.23511 -0.91559 -2.05532 1.07717 0.04316 -3.10754 -3.13365 0.00865 0.01718 -3.12370 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00030 0.00032 0.00031 -0.00011 -0.00009 -0.00023 -0.00025 -0.00025 0.00020 0.00016 -0.00027 -0.00029 0.00006 0.00005 0.00007 -0.00009 -0.00004 -0.00002 0.00001 -0.00012 -0.00014 -0.00014 -0.00012 -0.00014 -0.00014 -0.00013 -0.00016 -0.00015 -0.00008 -0.00008 -0.00007 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 0.00013 0.00009 0.00011 0.00007 -0.00009 -0.00009 -0.00007 -0.00007 -0.00004 -0.00004 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00010 0.00007 0.00006 0.00003 -0.00007 -0.00008 -0.00006 -0.00007 0.00007 0.00010 0.00006 0.00008 -0.00001 -0.00003 0.00001 0.00000 -0.00004 -0.00002 -0.00002 -0.00000 0.00006 0.00003 0.00003 0.00001 0.00017 0.00017 0.00016 0.00020 0.00019 0.00018 -0.00012 -0.00010 -0.00013 -0.00011 -0.00014 -0.00011 0.00003 0.00006 0.00001 0.00004 0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00006 -0.00000 0.00003 -0.00000 -0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00030 0.00032 0.00031 -0.00011 -0.00009 -0.00023 -0.00025 -0.00025 0.00020 0.00016 -0.00027 -0.00029 0.00006 0.00005 0.00007 -0.00009 -0.00004 -0.00002 0.00001 -0.00012 -0.00014 -0.00014 -0.00012 -0.00014 -0.00014 -0.00013 -0.00016 -0.00015 -0.00008 -0.00008 -0.00007 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 0.00013 0.00009 0.00011 0.00007 -0.00009 -0.00009 -0.00007 -0.00007 -0.00004 -0.00004 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00010 0.00007 0.00006 0.00003 -0.00007 -0.00008 -0.00006 -0.00007 0.00007 0.00010 0.00006 0.00008 -0.00001 -0.00003 0.00001 0.00000 -0.00004 -0.00002 -0.00002 -0.00000 0.00006 0.00003 0.00003 0.00001 0.00017 0.00017 0.00016 0.00020 0.00019 0.00018 -0.00012 -0.00010 -0.00013 -0.00011 -0.00014 -0.00011 0.00003 0.00006 0.00001 0.00004 3.31816 3.31378 3.29659 3.30030 2.56010 2.57466 2.55865 2.73466 2.57265 2.73433 2.53711 2.58211 2.70818 2.50472 2.52933 2.88628 2.87902 2.07152 2.06675 2.05785 2.06007 2.05363 2.06571 2.65862 2.64706 2.61838 2.63110 2.66273 2.63764 2.63251 2.04288 2.03738 2.60000 2.04353 2.65376 2.62102 2.82348 2.04759 2.04758 2.83573 2.06348 2.06433 2.51173 2.04579 2.09801 2.07262 2.09022 2.05688 2.00554 1.85814 1.92142 1.91162 1.88824 1.87481 1.99826 1.92446 1.80677 1.92195 1.91423 1.89270 1.87578 1.90634 1.90006 1.95740 1.94578 1.87774 2.16752 2.08748 2.02397 2.09662 2.05242 2.13374 2.07612 2.05935 2.14770 2.09206 2.03121 2.15989 2.00950 2.18376 2.08963 2.09317 2.10621 2.08351 2.07780 2.06859 2.13673 2.05638 2.08806 2.13849 2.06890 2.09157 2.12236 2.07666 2.10567 2.10085 2.14757 2.02645 2.10914 1.85430 1.87274 1.96334 1.85197 1.95432 1.95980 1.94227 1.81274 1.93927 1.90891 1.96701 1.88620 2.21489 2.01911 2.04915 1.98596 2.12762 2.16960 -1.33728 0.84138 2.86291 -1.20144 2.04277 -2.71846 -0.59092 1.45486 -0.15539 2.97899 -3.13759 -0.02194 -1.38114 2.85009 0.82616 3.11972 -0.01410 0.00430 3.13812 1.17651 -1.00348 -3.08502 -2.98722 1.11597 -0.96557 -0.96032 -3.14031 1.06134 0.82577 -1.26965 2.90660 -1.26430 2.92347 0.81654 2.98037 0.88495 -1.22198 0.03839 -3.07161 3.08075 -0.02925 -0.08485 3.06247 -3.13205 0.01526 -3.08178 0.03322 0.02898 -3.13920 -3.13697 -0.00772 -0.00104 3.12820 -3.11908 -0.00092 0.01499 3.13315 3.10397 -0.01138 -0.01319 -3.12854 -3.11496 0.03949 -0.00041 -3.12915 -0.00575 3.13181 -3.12319 0.01437 -0.00302 -3.14059 3.11053 -0.02704 0.00409 -3.12937 -3.10894 0.04078 2.95619 -1.24006 0.84141 -0.21433 1.87261 -2.32911 2.23499 -0.91569 -2.05545 1.07706 0.04302 -3.10765 -3.13362 0.00871 0.01719 -3.12366 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000660 0.000191 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.669624e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 14 14 15 15 16 17 18 19 19 20 21 22 22 23 23 23 24 25 27 27 27 28 28 16 17 29 29 26 26 26 13 15 14 18 19 27 18 25 13 14 30 31 32 33 34 35 16 17 20 21 22 20 21 36 37 24 38 24 25 26 39 40 28 41 42 29 43 1.7559 1.7536 1.7445 1.7464 1.3548 1.3624 1.354 1.4471 1.3614 1.4469 1.3426 1.3664 1.4331 1.3254 1.3385 1.5273 1.5235 1.0962 1.0937 1.089 1.0901 1.0867 1.0931 1.4069 1.4008 1.3856 1.3923 1.4091 1.3958 1.3931 1.081 1.0781 1.3759 1.0814 1.4043 1.387 1.4941 1.0835 1.0835 1.5006 1.0919 1.0924 1.3291 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 13 14 19 18 13 13 13 14 14 30 8 8 8 12 12 32 9 9 9 12 12 34 8 8 16 1 1 15 2 2 15 9 9 11 10 10 20 16 16 19 17 17 19 18 18 24 24 24 25 22 22 23 11 11 23 5 5 5 6 6 7 10 10 10 28 28 41 27 27 29 3 3 4 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 15 18 27 25 14 30 31 30 31 31 12 32 33 32 33 33 12 34 35 34 35 35 16 17 17 15 20 20 15 21 21 11 22 22 20 21 21 19 36 36 19 37 37 24 38 38 25 26 26 23 39 39 23 40 40 6 7 23 7 23 23 28 41 42 41 42 42 29 43 43 4 28 28 120.2034 118.7525 119.7595 117.8508 114.9092 106.4651 110.0883 109.5272 108.188 107.4192 114.489 110.2643 103.522 110.1197 109.6778 108.4432 107.4743 109.2248 108.8653 112.152 111.4838 107.5873 124.1903 119.6027 115.9657 120.1281 117.5945 122.2537 118.9535 117.9919 123.0538 119.8661 116.3801 123.7524 115.1359 125.1206 119.7271 119.9298 120.6767 119.3762 119.0491 118.5212 122.4257 117.8219 119.6374 122.5265 118.5394 119.8383 121.6021 118.9837 120.6459 120.3701 123.0465 116.1069 120.8451 106.244 107.2999 112.4899 106.1102 111.9748 112.2879 111.284 103.8635 111.1108 109.3719 112.7019 108.0719 126.9049 115.6856 117.4075 113.7878 121.9037 124.3085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 15 13 13 18 18 18 14 14 27 27 19 19 19 25 25 18 18 14 14 14 30 30 30 31 31 31 13 13 13 30 30 30 31 31 31 8 8 17 17 8 8 16 16 1 1 15 15 2 2 15 15 9 9 11 11 10 10 21 21 10 10 20 20 18 18 38 38 25 25 26 26 24 24 26 26 24 24 24 25 25 25 10 10 41 41 42 42 27 27 43 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 13 13 13 15 15 14 14 14 18 18 19 19 27 27 27 18 18 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 12 32 33 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2.4728 -178.0489 -179.5451 0.4957 0.9845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 783 A 754 A 754 1224 783 124 124 3816.8497789982 43 43 43 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 -0.0687365335 0.000000 5.465435 0.000000 8.764751 6.209149 0.000000 8.265637 4.776330 2.924204 0.000000 7.686617 7.720158 3.735775 5.801577 0.000000 6.491341 7.725197 5.156540 6.320348 2.173535 0.000000 7.368873 8.809956 5.863429 7.721569 2.181635 2.171004 0.000000 3.078798 2.945359 8.045926 7.113008 8.269706 7.747885 8.638753 0.000000 3.923683 4.650278 6.862463 7.301983 6.192033 6.164434 6.218268 3.488342 0.000000 5.013583 5.151587 4.985141 4.330322 4.566702 3.489318 5.420351 5.553812 5.653782 0.000000 5.076912 4.649717 4.661463 5.606944 4.087930 4.522137 4.667973 4.743098 2.309030 4.428106 0.000000 4.544116 3.792119 7.998905 7.783126 8.214097 8.219344 8.524779 2.501871 2.395543 6.861439 4.154503 0.000000 3.314267 3.902381 8.563780 8.047216 8.506494 8.115593 8.657210 1.447125 2.828118 6.465091 4.675433 1.527349 0.000000 4.682991 3.706460 6.665700 6.841656 6.793238 7.010715 7.207722 3.148442 1.446944 6.021475 2.707776 1.523513 2.571772 0.000000 2.746340 2.723121 6.989849 6.093716 7.098456 6.492317 7.552791 1.361401 3.284336 4.195488 3.941769 3.194727 2.435119 3.194413 0.000000 1.755895 4.005950 7.184517 6.519623 6.620024 5.647375 6.775177 2.446496 3.457152 3.613361 3.988850 4.103915 3.187735 3.915252 1.406881 0.000000 4.016131 1.753574 5.923580 4.759350 6.651656 6.294773 7.503182 2.387383 3.864132 3.688167 3.787083 3.788549 3.488378 3.467507 1.400762 2.380574 0.000000 4.135797 4.975247 5.944794 6.681787 4.877919 4.868447 4.909577 4.238625 1.342579 4.798920 1.325444 3.622141 3.925470 2.401059 3.598178 3.442244 3.927943 0.000000 4.003234 4.001805 5.297971 4.486858 5.140367 4.266491 5.888345 4.191422 4.605731 1.366400 3.772549 5.575019 5.131166 4.869457 2.833085 2.407885 2.400574 3.986270 0.000000 2.693876 4.514591 6.440540 5.859060 5.659736 4.486838 5.901751 3.708087 4.123707 2.331407 3.902946 5.202061 4.491188 4.682167 2.445362 1.385589 2.761246 3.637792 1.395776 0.000000 4.531898 2.702853 4.984283 3.773527 5.708838 5.295896 6.746575 3.679830 4.494532 2.449047 3.715552 4.970732 4.725665 4.330183 2.455236 2.777937 1.392318 4.126324 1.393066 2.411880 0.000000 3.869586 6.083520 6.646395 7.489273 4.760820 4.311608 4.211198 4.949274 2.338604 4.842859 2.411961 4.659986 4.634292 3.669259 4.236155 3.599045 4.773789 1.409054 4.244707 3.592703 4.799236 0.000000 5.556561 6.504598 4.827170 6.217972 2.369878 2.368996 2.366456 6.360988 4.056034 3.967314 2.395810 6.255203 6.418453 4.938252 5.300478 4.714385 5.235924 2.714041 3.990367 4.024800 4.647522 2.395317 0.000000 4.684125 6.767367 6.160357 7.273742 3.660285 3.063576 2.888482 5.986579 3.586673 4.436636 2.790043 5.903184 5.874238 4.780029 5.055811 4.262587 5.364553 2.384970 4.238198 3.789875 5.025860 1.375865 1.404304 0.000000 5.687289 5.486890 3.955618 5.322843 2.752394 3.366838 3.532430 5.778805 3.517353 3.977090 1.338460 5.468602 5.863594 4.042447 4.776183 4.563083 4.479700 2.281633 3.748766 4.060737 3.984451 2.733687 1.386987 2.399360 0.000000 6.678331 7.599472 4.752329 6.404203 1.354754 1.362448 1.353969 7.669535 5.549407 4.197467 3.760455 7.719834 7.842607 6.388889 6.511278 5.828175 6.315095 4.207515 4.674613 4.882455 5.473318 3.763951 1.494120 2.508465 2.515551 0.000000 6.352985 5.381693 4.138029 3.223788 4.538715 3.935101 5.875715 6.448529 6.548826 1.433108 4.990388 7.635083 7.419977 6.705475 5.123698 4.826330 4.271141 5.664761 2.421733 3.663434 2.881185 5.896589 4.607875 5.400744 4.400524 4.588191 0.000000 6.966547 5.514943 2.694552 2.726437 3.484956 3.616648 5.210598 6.836925 6.293447 2.422158 4.353877 7.540816 7.616736 6.393653 5.557379 5.402775 4.615408 5.297999 3.129145 4.351696 3.314674 5.669506 3.994368 5.089355 3.579105 3.892770 1.500604 0.000000 7.744764 5.291151 1.744475 1.746443 4.061833 4.730095 6.024327 7.108686 6.579271 3.550947 4.573842 7.582075 7.867004 6.413474 5.947821 6.086568 4.811101 5.703742 3.947059 5.238319 3.662480 6.336252 4.717000 5.900384 3.961041 4.733235 2.532550 1.329145 0.000000 5.058970 4.862008 8.799457 8.787684 8.808062 8.857408 8.940075 3.393928 2.741262 7.789190 4.745077 1.096201 2.117437 2.153882 4.169848 4.920302 4.864534 4.069084 6.529629 6.044597 6.015393 4.984223 6.776574 6.300008 6.067677 8.266528 8.609946 8.459204 8.508773 0.000000 5.319104 3.354249 8.064311 7.616083 8.750922 8.871430 9.278209 2.739061 3.332041 7.242292 4.729658 1.093676 2.162498 2.134806 3.540694 4.693433 3.851283 4.444813 5.942426 5.762611 5.106809 5.594951 6.961803 6.766595 6.029514 8.386547 7.866619 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AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5041,-1.5466,1.9474;-2.0755,3.1359,-.4825;3.8517,1.6515,-1.586;2.6302,3.6847,.1242;3.7203,-1.9614,-.6447;2.8782,-2.5244,1.2783;3.0692,-4.0132,-.2902;-3.9513,.9904,.2613;-2.3309,-1.3195,-1.7899;1.1391,.2965,2.371;-.0672,-.8687,-1.7272;-4.0187,.3411,-2.1539;-4.5292,.1118,-.7328;-2.5539,-.015,-2.3748;-2.6881,.7701,.7187;-2.3175,-.3246,1.521;-1.6938,1.731,.4949;-1.0876,-1.6518,-1.4073;-.0752,.513,1.7832;-1.0374,-.4671,2.0318;-.4041,1.623,1.0083;-.9584,-2.8414,-.6634;1.3876,-2.3696,-.5564;.2993,-3.1961,-.2329;1.1514,-1.2252,-1.3035;2.7556,-2.7154,-.0651;2.1983,1.2439,2.1854;2.8598,1.0668,.8501;3.0768,2.0069,-.064;-4.6475,-.2694,-2.8123;-4.1628,1.3867,-2.4407;-4.3846,-.9288,-.4462;-5.5945,.338,-.6845;-1.8831,.704,-1.9122;-2.3086,-.0582,-3.4392;-.7797,-1.3201,2.644;.3077,2.3999,.7799;-1.8383,-3.4264,-.4331;.4499,-4.0969,.3502;1.9651,-.5669,-1.5838;2.9095,.9997,2.9772;1.846,2.2649,2.3493;3.1983,.0638,.6236; 0.1638880 0.1131423 0.0877127 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= 754 RedAO= T EigKep= 1.13D-06 NBF= 754 NBsUse= 751 1.00D-06 EigRej= 7.97D-07 NBFU= 751 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= 763 763 763 763 763 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -3115.56575596009 -3115.56575596000 0.000000000090 -3115.56575596 2 3.106581305507e+03 -1.499549438899e+04 4.956566285060e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323380160 LenY= 11322766288 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13284 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.93% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 7.77D-14 1.00D-09 XBig12= 3.24D+02 7.13D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 7.77D-14 1.00D-09 XBig12= 1.21D+02 2.09D+00. 129 vectors produced by pass 2 Test12= 7.77D-14 1.00D-09 XBig12= 1.22D+00 8.18D-02. 129 vectors produced by pass 3 Test12= 7.77D-14 1.00D-09 XBig12= 6.78D-03 5.58D-03. 129 vectors produced by pass 4 Test12= 7.77D-14 1.00D-09 XBig12= 2.49D-05 5.58D-04. 129 vectors produced by pass 5 Test12= 7.77D-14 1.00D-09 XBig12= 5.10D-08 1.33D-05. 73 vectors produced by pass 6 Test12= 7.77D-14 1.00D-09 XBig12= 8.96D-11 5.61D-07. 3 vectors produced by pass 7 Test12= 7.77D-14 1.00D-09 XBig12= 1.51D-13 2.98D-08. 1 vectors produced by pass 8 Test12= 7.77D-14 1.00D-09 XBig12= 2.38D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 851 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.184 8.986 271.823 12.532 -33.754 227.310 467.006 13.395 446.356 25.370 -85.099 370.060 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT81891S Tue Sep 3 07:00:59 2024 -101.58957 -101.58483 -101.56794 -101.56321 -24.72839 -24.72331 -24.72062 -19.17730 -19.17658 -19.15775 -14.33160 -10.44349 -10.31195 -10.29131 -10.26185 -10.26156 -10.25906 -10.25679 -10.25430 -10.23878 -10.23642 -10.23447 -10.22105 -10.21655 -10.21644 -10.20433 -10.19974 -10.19803 -10.18818 -9.50410 -9.49931 -9.48278 -9.47793 -7.26894 -7.26430 -7.25881 -7.25838 -7.25394 -7.25354 -7.24743 -7.24265 -7.23760 -7.23712 -7.23284 -7.23215 -1.32938 -1.24451 -1.23764 -1.10192 -1.09260 -1.07476 -0.96881 -0.94088 -0.91424 -0.88714 -0.85971 -0.85011 -0.84256 -0.82227 -0.81031 -0.79465 -0.76464 -0.75381 -0.73161 -0.71692 -0.69944 -0.67160 -0.65632 -0.63124 -0.62707 -0.61086 -0.60795 -0.60231 -0.59182 -0.58355 -0.56697 -0.55883 -0.54062 -0.53766 -0.52826 -0.51471 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2.62625 2.64007 2.65156 2.67142 2.67654 2.69803 2.70166 2.72312 2.72949 2.74607 2.75976 2.76077 2.77323 2.77727 2.79180 2.79522 2.80214 2.80764 2.80873 2.81828 2.83043 2.83732 2.84336 2.84732 2.85742 2.86107 2.87978 2.88928 2.89883 2.90526 2.91494 2.93650 2.93917 2.95006 2.96157 2.96975 2.97245 2.99090 2.99545 3.00323 3.02375 3.04965 3.05151 3.08455 3.09109 3.10459 3.12828 3.13722 3.14174 3.16234 3.17016 3.17826 3.19194 3.20330 3.21479 3.22343 3.25125 3.26568 3.27736 3.29872 3.32592 3.36335 3.37382 3.38754 3.40668 3.42509 3.42991 3.48016 3.50629 3.53113 3.55358 3.62084 3.69875 3.70862 3.72401 3.73984 3.74258 3.74626 3.76713 3.77261 3.77380 3.78256 3.79666 3.82616 3.84381 3.84838 3.87560 3.88118 3.90406 3.92797 3.96466 3.96715 4.00734 4.03028 4.05688 4.06546 4.08985 4.10135 4.10775 4.12761 4.15201 4.15669 4.18871 4.20322 4.23347 4.26864 4.33492 4.45011 4.51532 4.71626 4.82814 4.91800 4.93147 5.11362 5.13980 5.19136 5.21923 5.37880 5.42232 5.43725 5.73743 5.82630 5.83602 6.33472 6.36291 6.38243 6.41281 6.42215 6.44848 6.49575 6.72646 6.76157 9.75446 9.79116 9.83890 9.86635 23.51578 23.52278 23.54945 23.72958 23.84024 23.85969 23.88149 23.89110 23.91334 23.92751 23.95955 23.96502 23.99476 24.06346 24.06528 24.13485 24.13875 24.17299 25.88606 25.90768 26.00296 26.02841 26.04716 26.07764 26.24482 26.28072 26.55533 26.60848 26.84386 26.93477 35.68642 49.95449 49.97496 49.99499 66.75346 66.78273 66.83054 215.74839 215.78747 215.84336 215.87575 1-A. Mulliken charges: 1 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 Cl Cl Cl Cl F F F O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.251165 0.229287 0.315172 0.448610 -0.102866 -0.041018 -0.071866 -0.043679 0.029184 -0.028564 0.057208 -0.366805 -0.297627 -0.187116 -0.959088 1.273723 0.274544 0.080128 -0.859194 -0.353732 0.063843 -0.155921 -0.090397 -0.224419 -0.454441 0.541589 -0.423488 -0.356299 -0.342659 0.158397 0.189523 0.175861 0.162151 0.196841 0.169666 0.148913 0.120454 0.143151 0.152944 0.158174 0.181632 0.160360 0.178990 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 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 Cl Cl Cl Cl F F F O O O N C C C C C C C C C C C C C C C C C C -0.251165 0.229287 0.315172 0.448610 -0.102866 -0.041018 -0.071866 -0.043679 0.029184 -0.028564 0.057208 -0.018885 0.040385 0.179391 -0.959088 1.273723 0.274544 0.080128 -0.859194 -0.204819 0.184297 -0.012770 -0.090397 -0.071475 -0.296267 0.541589 -0.081496 -0.177308 -0.342659 0.00000 -3.16339400e-01 -2.08797243e-01 -1.69565295e-01 3.14183958e+02 8.98630642e+00 2.71822549e+02 1.25320163e+01 -3.37544520e+01 2.27310272e+02 -2.9674 -0.2215 -0.0013 0.0009 0.0012 2.9016 13.7864 22.5970 26.5376 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7555 22.5736 26.5336 29.1554 45.7279 49.3427 55.3656 61.6332 70.9490 80.1228 98.8034 127.7245 131.5914 136.7000 161.5316 194.8261 199.2813 208.1301 213.2731 228.4966 230.4211 243.5437 256.0552 278.0796 285.2743 311.4302 332.6972 356.7276 383.4129 392.0502 395.2651 401.0937 428.4402 443.6924 456.0334 472.3820 477.5350 508.5865 519.2729 527.5055 530.5399 543.0681 572.2877 605.1430 609.2642 617.5142 651.0288 655.3765 668.1975 708.7435 749.5123 758.6639 775.0032 792.8195 802.8374 849.2793 853.8550 855.4967 865.7014 868.1546 868.6714 878.6901 916.5304 970.1620 971.8899 990.2329 991.6354 1006.4235 1022.4983 1048.1499 1064.1808 1080.1805 1084.0648 1094.3235 1100.7487 1114.2125 1117.6005 1125.0707 1166.3076 1216.1513 1239.4418 1252.4032 1268.6439 1275.0514 1287.8928 1298.4683 1307.9622 1322.2236 1329.8235 1335.1007 1338.5571 1351.1902 1389.6990 1400.6533 1401.4357 1420.7238 1431.2518 1433.8982 1468.6720 1483.3962 1505.6764 1512.8784 1517.2681 1533.2597 1586.6101 1605.0717 1631.7333 1650.4560 1680.7310 3024.6886 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Pyridalyl CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 35 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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8.571613 8.082399 7.722021 8.893795 5.714959 6.844429 4.671311 3.719866 6.218081 4.993988 2.605913 2.549298 3.106690 0.000000 C18H14Cl4F3NO3 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 0 0 0 0 0 477.0047095999997 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0.1638880 0.1131423 0.0877127 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= 754 RedAO= T EigKep= 1.13D-06 NBF= 754 NBsUse= 751 1.00D-06 EigRej= 7.97D-07 NBFU= 751 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= 759 758 758 758 759 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -3115.56575596025 -3115.56575596025 0.000000000002 -3115.56575596 2 3.106581305494e+03 -1.499549438902e+04 4.956566285096e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323380160 LenY= 11322766288 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. PT864S Tue Sep 3 07:02:48 2024 -101.58957 -101.58483 -101.56794 -101.56321 -24.72839 -24.72331 -24.72062 -19.17730 -19.17658 -19.15775 -14.33160 -10.44349 -10.31195 -10.29131 -10.26185 -10.26156 -10.25906 -10.25679 -10.25430 -10.23878 -10.23642 -10.23447 -10.22105 -10.21655 -10.21644 -10.20433 -10.19974 -10.19803 -10.18818 -9.50410 -9.49931 -9.48278 -9.47793 -7.26894 -7.26430 -7.25881 -7.25838 -7.25394 -7.25354 -7.24743 -7.24265 -7.23760 -7.23712 -7.23284 -7.23215 -1.32938 -1.24451 -1.23764 -1.10192 -1.09260 -1.07476 -0.96881 -0.94088 -0.91424 -0.88714 -0.85971 -0.85011 -0.84256 -0.82227 -0.81031 -0.79465 -0.76464 -0.75381 -0.73161 -0.71692 -0.69944 -0.67160 -0.65632 -0.63124 -0.62707 -0.61086 -0.60795 -0.60231 -0.59182 -0.58355 -0.56697 -0.55883 -0.54062 -0.53766 -0.52826 -0.51471 -0.51108 -0.50239 -0.48885 -0.48699 -0.47941 -0.47693 -0.47559 -0.46698 -0.46409 -0.45428 -0.45225 -0.45056 -0.44688 -0.44494 -0.44324 -0.43503 -0.42765 -0.42665 -0.42394 -0.41247 -0.40875 -0.40459 -0.39882 -0.39314 -0.38159 -0.37805 -0.36516 -0.36330 -0.36151 -0.35711 -0.35094 -0.34725 -0.33420 -0.33120 -0.32356 -0.31728 -0.31163 -0.30119 -0.29309 -0.28255 -0.26487 -0.26161 -0.23796 -0.05713 -0.04566 -0.04269 -0.04050 -0.02893 -0.02190 -0.01725 -0.00442 0.00096 0.00510 0.01138 0.01430 0.01767 0.02086 0.02507 0.03106 0.03337 0.03635 0.04610 0.04681 0.04953 0.05051 0.05494 0.05781 0.06437 0.06788 0.07055 0.07165 0.07733 0.07986 0.08313 0.08612 0.09024 0.09077 0.09308 0.09850 0.10041 0.10089 0.10758 0.10878 0.11109 0.11254 0.11356 0.11635 0.12015 0.12236 0.12458 0.12579 0.12716 0.13035 0.13395 0.13503 0.13990 0.14177 0.14467 0.14619 0.14700 0.14938 0.15295 0.15372 0.15879 0.16165 0.16353 0.16585 0.16756 0.17197 0.17420 0.17744 0.17858 0.18058 0.18206 0.18725 0.18814 0.19010 0.19225 0.19431 0.19752 0.20007 0.20069 0.20312 0.20447 0.20840 0.21055 0.21422 0.21826 0.22119 0.22241 0.22544 0.22613 0.23089 0.23278 0.23475 0.23661 0.24048 0.24320 0.24416 0.24595 0.24890 0.25213 0.25663 0.25830 0.26054 0.26178 0.26392 0.26658 0.26965 0.27158 0.27282 0.27577 0.28028 0.28214 0.28631 0.29196 0.29364 0.29412 0.29796 0.30380 0.30527 0.30591 0.31133 0.31264 0.31732 0.31838 0.32348 0.32568 0.32965 0.33380 0.33700 0.33982 0.34203 0.34717 0.35010 0.35453 0.35619 0.36025 0.36574 0.36647 0.36773 0.37338 0.37444 0.37963 0.38683 0.38830 0.39064 0.39428 0.40406 0.41154 0.41496 0.41582 0.42112 0.42587 0.43267 0.43412 0.43785 0.44314 0.44992 0.45586 0.45933 0.46933 0.47111 0.47489 0.47823 0.48424 0.48546 0.49485 0.49846 0.50289 0.50763 0.51304 0.51438 0.51910 0.52249 0.52424 0.52908 0.53062 0.53598 0.53975 0.55012 0.55640 0.56205 0.56807 0.57285 0.57752 0.58027 0.58460 0.59442 0.60263 0.60354 0.61102 0.61796 0.62177 0.62344 0.62867 0.63224 0.63340 0.63890 0.64828 0.65167 0.65486 0.66302 0.66479 0.66751 0.66924 0.67403 0.68421 0.68656 0.69135 0.69545 0.69964 0.70132 0.70654 0.71226 0.71625 0.72037 0.72561 0.72759 0.73054 0.73813 0.74173 0.74530 0.75204 0.75241 0.75684 0.76063 0.76756 0.77447 0.77706 0.78310 0.79144 0.79869 0.80286 0.80654 0.82260 0.83055 0.83854 0.85020 0.85648 0.86427 0.86708 0.87222 0.87517 0.88259 0.89292 0.90348 0.90858 0.91063 0.91495 0.91858 0.92202 0.93079 0.93413 0.93882 0.93968 0.94269 0.95315 0.95649 0.96288 0.96714 0.97281 0.97600 0.98063 0.98307 0.99064 0.99550 0.99925 1.00544 1.00984 1.01402 1.02240 1.02902 1.03439 1.03995 1.04614 1.05410 1.06270 1.07162 1.07773 1.08325 1.09377 1.10288 1.10531 1.10861 1.11135 1.12729 1.13045 1.13676 1.14762 1.15829 1.16790 1.17324 1.18026 1.19655 1.20425 1.20791 1.21085 1.21801 1.22926 1.23344 1.24224 1.26447 1.27077 1.28042 1.28328 1.30066 1.30598 1.31507 1.31837 1.33197 1.33891 1.34470 1.34928 1.36295 1.37671 1.39104 1.40540 1.40884 1.41824 1.42404 1.42937 1.44058 1.44487 1.45150 1.46551 1.47664 1.48599 1.49515 1.49955 1.51106 1.51596 1.51931 1.52522 1.53078 1.53546 1.54351 1.55603 1.55857 1.56160 1.57157 1.57963 1.58393 1.59249 1.59371 1.59969 1.60512 1.61394 1.61898 1.62290 1.63149 1.63602 1.64037 1.64616 1.66052 1.66519 1.66912 1.67996 1.69259 1.69964 1.70331 1.71112 1.71987 1.72465 1.72874 1.74093 1.75082 1.76170 1.76861 1.77414 1.77652 1.79000 1.79893 1.81041 1.81646 1.81850 1.82371 1.84221 1.84741 1.85883 1.85906 1.87698 1.88208 1.88723 1.90216 1.90811 1.92129 1.92523 1.93591 1.95273 1.96344 1.96900 1.97634 1.97948 1.98503 1.99477 2.00192 2.01314 2.01899 2.02878 2.04407 2.05920 2.07210 2.07747 2.09103 2.10138 2.10289 2.12286 2.12823 2.13645 2.14724 2.15565 2.16435 2.18353 2.20215 2.20774 2.22390 2.22929 2.23934 2.25942 2.26808 2.27396 2.27827 2.28550 2.29725 2.30599 2.31862 2.31950 2.33174 2.34403 2.35466 2.35880 2.36532 2.37522 2.37967 2.40484 2.41528 2.45000 2.45926 2.47617 2.48156 2.50201 2.50557 2.50918 2.52686 2.53818 2.54512 2.55609 2.56844 2.57242 2.57901 2.60696 2.61413 2.62625 2.64007 2.65156 2.67142 2.67654 2.69803 2.70166 2.72312 2.72949 2.74607 2.75976 2.76077 2.77323 2.77727 2.79180 2.79522 2.80214 2.80764 2.80873 2.81828 2.83043 2.83732 2.84336 2.84732 2.85742 2.86107 2.87978 2.88928 2.89883 2.90526 2.91494 2.93650 2.93917 2.95006 2.96157 2.96975 2.97245 2.99090 2.99545 3.00323 3.02375 3.04965 3.05151 3.08455 3.09109 3.10459 3.12828 3.13722 3.14174 3.16234 3.17016 3.17826 3.19194 3.20330 3.21479 3.22343 3.25125 3.26568 3.27736 3.29872 3.32592 3.36335 3.37382 3.38754 3.40668 3.42509 3.42991 3.48016 3.50629 3.53113 3.55358 3.62084 3.69875 3.70862 3.72401 3.73984 3.74258 3.74626 3.76713 3.77261 3.77380 3.78256 3.79666 3.82616 3.84381 3.84838 3.87560 3.88118 3.90406 3.92797 3.96466 3.96715 4.00734 4.03028 4.05688 4.06546 4.08985 4.10135 4.10775 4.12761 4.15201 4.15669 4.18871 4.20322 4.23347 4.26864 4.33492 4.45011 4.51532 4.71626 4.82814 4.91800 4.93147 5.11362 5.13980 5.19136 5.21923 5.37880 5.42232 5.43725 5.73743 5.82630 5.83602 6.33472 6.36291 6.38243 6.41281 6.42215 6.44848 6.49575 6.72646 6.76157 9.75446 9.79116 9.83890 9.86635 23.51578 23.52278 23.54945 23.72958 23.84024 23.85969 23.88149 23.89110 23.91334 23.92751 23.95955 23.96502 23.99476 24.06346 24.06528 24.13485 24.13875 24.17299 25.88606 25.90768 26.00296 26.02841 26.04716 26.07764 26.24482 26.28072 26.55533 26.60848 26.84386 26.93477 35.68642 49.95449 49.97496 49.99499 66.75346 66.78273 66.83054 215.74839 215.78747 215.84336 215.87575 1-A. Mulliken charges: 1 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 Cl Cl Cl Cl F F F O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.251165 0.229287 0.315172 0.448610 -0.102866 -0.041018 -0.071866 -0.043679 0.029184 -0.028564 0.057208 -0.366805 -0.297627 -0.187116 -0.959088 1.273723 0.274544 0.080128 -0.859194 -0.353732 0.063843 -0.155921 -0.090397 -0.224419 -0.454441 0.541589 -0.423488 -0.356299 -0.342659 0.158397 0.189523 0.175861 0.162151 0.196841 0.169666 0.148913 0.120454 0.143151 0.152944 0.158174 0.181632 0.160360 0.178990 -0.00000 -0.8041 -0.5307 -0.4310 1.0554 -196.4344 -196.0334 -192.2496 10.4836 12.7065 1.1769 -1.5286 -1.1276 2.6562 10.4836 12.7065 1.1769 -3.4446 -38.8060 -12.8904 -1.8357 -3.5711 -31.4885 17.5841 4.2921 13.3962 17.0069 -8296.7666 -5005.6081 -2368.8456 -7.7317 197.4615 8.3062 -66.2746 51.7103 -29.5134 -2385.9771 -1726.8981 -1248.9828 -16.6887 18.6409 -29.1788 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE ALCAMI 2024-09-03T00:00:00.000 0 Wavefunction Pyridalyl CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3115.565756 RMSD=3.195e-10 Dipole=-0.4102411,0.0474763,-0.0432148 Quadrupole=10.691852,-6.9838852,-3.7079668,-0.7765414,5.0450242,-6.2637522 PG=C01 [X(C18H14Cl4F3N1O3)] 0 -3.0457781188 0.6201949268 3.0287116098 0 0.1300373864 3.772099516 -0.1098660968 0 3.2515240368 -0.8155740078 -2.8961015253 0 4.1030929292 1.2988506697 -1.0644329491 0 1.2357132623 -3.7089696614 -1.6629022405 0 0.8483256591 -3.8979339328 0.4674679713 0 -0.3864566605 -4.9823704703 -0.951182759 0 -2.3327999638 3.1097243183 1.363508657 0 -3.1615959416 0.5819875287 -0.8930755558 0 1.6148906444 -0.7708633316 1.8125143824 0 -1.2050405695 -0.4305921638 -1.5845918215 0 -3.4990074819 2.9531497531 -0.8443867412 0 -3.5894077341 2.8935736274 0.6791200989 0 -2.7056288441 1.8211492667 -1.4848694133 0 -1.4022267123 2.1174322099 1.4164460612 0 -1.5569928394 0.926740853 2.1496684344 0 -0.1532213248 2.3071291726 0.8113542218 0 -2.3361934542 -0.4768906756 -0.8952799933 0 0.6789297593 0.206093154 1.6212483548 0 -0.5507105069 -0.0213408187 2.2412875165 0 0.8819497385 1.3802009265 0.8995227304 0 -2.7436097193 -1.5898801542 -0.1332430926 0 -0.7006171453 -2.6410821308 -0.8105149736 0 -1.9069702389 -2.6813931148 -0.092771339 0 -0.4002469708 -1.4990565636 -1.5380375373 0 0.2406794665 -3.7997233793 -0.7480092141 0 2.9146936233 -0.6356658778 1.2242696343 0 2.8941206419 -0.9986037762 -0.2316368624 0 3.3531249968 -0.2682438674 -1.2428319634 0 -4.5295225614 2.935262594 -1.2177155431 0 -3.0537825173 3.9017721173 -1.1574631355 0 -4.03132495 1.948593716 0.9914749474 0 -4.2199837798 3.7056628528 1.0414697368 0 -1.6366748092 1.9249265404 -1.3188688892 0 -2.8695714514 1.7784552274 -2.5647888221 0 -0.6979894562 -0.9287494366 2.810122 0 1.80986602 1.5951723787 0.3944132107 0 -3.677593922 -1.5526835189 0.4105389258 0 -2.1708326198 -3.5583651738 0.4863195314 0 0.5148801075 -1.4321618589 -2.1143289096 0 3.5250066233 -1.3587756944 1.7692228498 0 3.3266627254 0.3598293036 1.4048229292 0 2.4642928766 -1.9635126345 -0.4686558344 Gaussian 16 3-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H14Cl4F3NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 0 0 0 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0458,.6202,3.0287;.13,3.7721,-.1099;3.2515,-.8156,-2.8961;4.1031,1.2989,-1.0644;1.2357,-3.709,-1.6629;.8483,-3.8979,.4675;-.3865,-4.9824,-.9512;-2.3328,3.1097,1.3635;-3.1616,.582,-.8931;1.6149,-.7709,1.8125;-1.205,-.4306,-1.5846;-3.499,2.9531,-.8444;-3.5894,2.8936,.6791;-2.7056,1.8211,-1.4849;-1.4022,2.1174,1.4164;-1.557,.9267,2.1497;-.1532,2.3071,.8114;-2.3362,-.4769,-.8953;.6789,.2061,1.6212;-.5507,-.0213,2.2413;.882,1.3802,.8995;-2.7436,-1.5899,-.1332;-.7006,-2.6411,-.8105;-1.907,-2.6814,-.0928;-.4002,-1.4991,-1.538;.2407,-3.7997,-.748;2.9147,-.6357,1.2243;2.8941,-.9986,-.2316;3.3531,-.2682,-1.2428;-4.5295,2.9353,-1.2177;-3.0538,3.9018,-1.1575;-4.0313,1.9486,.9915;-4.22,3.7057,1.0415;-1.6367,1.9249,-1.3189;-2.8696,1.7785,-2.5648;-.698,-.9287,2.8101;1.8099,1.5952,.3944;-3.6776,-1.5527,.4105;-2.1708,-3.5584,.4863;.5149,-1.4322,-2.1143;3.525,-1.3588,1.7692;3.3267,.3598,1.4048;2.4643,-1.9635,-.4687; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Pyridalyl CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 35 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5041,-1.5466,1.9474;-2.0755,3.1359,-.4825;3.8517,1.6515,-1.586;2.6302,3.6847,.1242;3.7203,-1.9614,-.6447;2.8782,-2.5244,1.2783;3.0692,-4.0132,-.2902;-3.9513,.9904,.2613;-2.3309,-1.3195,-1.7899;1.1391,.2965,2.371;-.0672,-.8687,-1.7272;-4.0187,.3411,-2.1539;-4.5292,.1118,-.7328;-2.5539,-.015,-2.3748;-2.6881,.7701,.7187;-2.3175,-.3246,1.521;-1.6938,1.731,.4949;-1.0876,-1.6518,-1.4073;-.0752,.513,1.7832;-1.0374,-.4671,2.0318;-.4041,1.623,1.0083;-.9584,-2.8414,-.6634;1.3876,-2.3696,-.5564;.2993,-3.1961,-.2329;1.1514,-1.2252,-1.3035;2.7556,-2.7154,-.0651;2.1983,1.2439,2.1854;2.8598,1.0668,.8501;3.0768,2.0069,-.064;-4.6475,-.2694,-2.8123;-4.1628,1.3867,-2.4407;-4.3846,-.9288,-.4462;-5.5945,.338,-.6845;-1.8831,.704,-1.9122;-2.3086,-.0582,-3.4392;-.7797,-1.3201,2.644;.3077,2.3999,.7799;-1.8383,-3.4264,-.4331;.4499,-4.0969,.3502;1.9651,-.5669,-1.5838;2.9095,.9997,2.9772;1.846,2.2649,2.3493;3.1983,.0638,.6236; 0.1638880 0.1131423 0.0877127 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= 754 RedAO= T EigKep= 1.13D-06 NBF= 754 NBsUse= 751 1.00D-06 EigRej= 7.97D-07 NBFU= 751 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= 759 758 758 758 759 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -3115.56575596025 -3115.56575595990 0.000000000348 -3115.56575596 2 3.106581305494e+03 -1.499549438901e+04 4.956566285096e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323380160 LenY= 11322766288 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 4.2605 291.01 0.0024 0.000 124 125 0.70344 -3115.40918590 2 Singlet-A 4.5571 272.07 0.0077 0.000 123 130 0.10522 124 126 0.67358 124 127 -0.12542 3 Singlet-A 4.6477 266.77 0.0030 0.000 124 126 0.15074 124 127 0.68301 4 Singlet-A 4.6654 265.75 0.0239 0.000 122 130 0.12576 123 130 -0.16439 124 127 -0.10017 124 128 0.65416 5 Singlet-A 4.9165 252.18 0.0151 0.000 117 127 0.10708 123 125 0.67535 6 Singlet-A 4.9830 248.82 0.0239 0.000 122 125 0.66413 123 125 -0.13365 7 Singlet-A 5.0570 245.18 0.0002 0.000 124 129 -0.19145 124 131 0.66462 8 Singlet-A 5.1691 239.85 0.0025 0.000 124 129 0.67089 124 131 0.18621 9 Singlet-A 5.1814 239.29 0.0028 0.000 119 125 0.10218 120 125 0.65534 120 127 0.19507 10 Singlet-A 5.2610 235.67 0.0177 0.000 122 127 -0.17056 122 128 -0.16654 123 126 0.62421 124 130 -0.15408 PT33339.300S Tue Sep 3 08:12:29 2024 -101.58957 -101.58483 -101.56794 -101.56321 -24.72839 -24.72331 -24.72062 -19.17730 -19.17658 -19.15775 -14.33160 -10.44349 -10.31195 -10.29131 -10.26185 -10.26156 -10.25906 -10.25679 -10.25430 -10.23878 -10.23642 -10.23447 -10.22105 -10.21655 -10.21644 -10.20433 -10.19974 -10.19803 -10.18818 -9.50410 -9.49931 -9.48278 -9.47793 -7.26894 -7.26430 -7.25881 -7.25838 -7.25394 -7.25354 -7.24743 -7.24265 -7.23760 -7.23712 -7.23284 -7.23215 -1.32938 -1.24451 -1.23764 -1.10192 -1.09260 -1.07476 -0.96881 -0.94088 -0.91424 -0.88714 -0.85971 -0.85011 -0.84256 -0.82227 -0.81031 -0.79465 -0.76464 -0.75381 -0.73161 -0.71692 -0.69944 -0.67160 -0.65632 -0.63124 -0.62707 -0.61086 -0.60795 -0.60231 -0.59182 -0.58355 -0.56697 -0.55883 -0.54062 -0.53766 -0.52826 -0.51471 -0.51108 -0.50239 -0.48885 -0.48699 -0.47941 -0.47693 -0.47559 -0.46698 -0.46409 -0.45428 -0.45225 -0.45056 -0.44688 -0.44494 -0.44324 -0.43503 -0.42765 -0.42665 -0.42394 -0.41247 -0.40875 -0.40459 -0.39882 -0.39314 -0.38159 -0.37805 -0.36516 -0.36330 -0.36151 -0.35711 -0.35094 -0.34725 -0.33420 -0.33120 -0.32356 -0.31728 -0.31163 -0.30119 -0.29309 -0.28255 -0.26487 -0.26161 -0.23796 -0.05713 -0.04566 -0.04269 -0.04050 -0.02893 -0.02190 -0.01725 -0.00442 0.00096 0.00510 0.01138 0.01430 0.01767 0.02086 0.02507 0.03106 0.03337 0.03635 0.04610 0.04681 0.04953 0.05051 0.05494 0.05781 0.06437 0.06788 0.07055 0.07165 0.07733 0.07986 0.08313 0.08612 0.09024 0.09077 0.09308 0.09850 0.10041 0.10089 0.10758 0.10878 0.11109 0.11254 0.11356 0.11635 0.12015 0.12236 0.12458 0.12579 0.12716 0.13035 0.13395 0.13503 0.13990 0.14177 0.14467 0.14619 0.14700 0.14938 0.15295 0.15372 0.15879 0.16165 0.16353 0.16585 0.16756 0.17197 0.17420 0.17744 0.17858 0.18058 0.18206 0.18725 0.18814 0.19010 0.19225 0.19431 0.19752 0.20007 0.20069 0.20312 0.20447 0.20840 0.21055 0.21422 0.21826 0.22119 0.22241 0.22544 0.22613 0.23089 0.23278 0.23475 0.23661 0.24048 0.24320 0.24416 0.24595 0.24890 0.25213 0.25663 0.25830 0.26054 0.26178 0.26392 0.26658 0.26965 0.27158 0.27282 0.27577 0.28028 0.28214 0.28631 0.29196 0.29364 0.29412 0.29796 0.30380 0.30527 0.30591 0.31133 0.31264 0.31732 0.31838 0.32348 0.32568 0.32965 0.33380 0.33700 0.33982 0.34203 0.34717 0.35010 0.35453 0.35619 0.36025 0.36574 0.36647 0.36773 0.37338 0.37444 0.37963 0.38683 0.38830 0.39064 0.39428 0.40406 0.41154 0.41496 0.41582 0.42112 0.42587 0.43267 0.43412 0.43785 0.44314 0.44992 0.45586 0.45933 0.46933 0.47111 0.47489 0.47823 0.48424 0.48546 0.49485 0.49846 0.50289 0.50763 0.51304 0.51438 0.51910 0.52249 0.52424 0.52908 0.53062 0.53598 0.53975 0.55012 0.55640 0.56205 0.56807 0.57285 0.57752 0.58027 0.58460 0.59442 0.60263 0.60354 0.61102 0.61796 0.62177 0.62344 0.62867 0.63224 0.63340 0.63890 0.64828 0.65167 0.65486 0.66302 0.66479 0.66751 0.66924 0.67403 0.68421 0.68656 0.69135 0.69545 0.69964 0.70132 0.70654 0.71226 0.71625 0.72037 0.72561 0.72759 0.73054 0.73813 0.74173 0.74530 0.75204 0.75241 0.75684 0.76063 0.76756 0.77447 0.77706 0.78310 0.79144 0.79869 0.80286 0.80654 0.82260 0.83055 0.83854 0.85020 0.85648 0.86427 0.86708 0.87222 0.87517 0.88259 0.89292 0.90348 0.90858 0.91063 0.91495 0.91858 0.92202 0.93079 0.93413 0.93882 0.93968 0.94269 0.95315 0.95649 0.96288 0.96714 0.97281 0.97600 0.98063 0.98307 0.99064 0.99550 0.99925 1.00544 1.00984 1.01402 1.02240 1.02902 1.03439 1.03995 1.04614 1.05410 1.06270 1.07162 1.07773 1.08325 1.09377 1.10288 1.10531 1.10861 1.11135 1.12729 1.13045 1.13676 1.14762 1.15829 1.16790 1.17324 1.18026 1.19655 1.20425 1.20791 1.21085 1.21801 1.22926 1.23344 1.24224 1.26447 1.27077 1.28042 1.28328 1.30066 1.30598 1.31507 1.31837 1.33197 1.33891 1.34470 1.34928 1.36295 1.37671 1.39104 1.40540 1.40884 1.41824 1.42404 1.42937 1.44058 1.44487 1.45150 1.46551 1.47664 1.48599 1.49515 1.49955 1.51106 1.51596 1.51931 1.52522 1.53078 1.53546 1.54351 1.55603 1.55857 1.56160 1.57157 1.57963 1.58393 1.59249 1.59371 1.59969 1.60512 1.61394 1.61898 1.62290 1.63149 1.63602 1.64037 1.64616 1.66052 1.66519 1.66912 1.67996 1.69259 1.69964 1.70331 1.71112 1.71987 1.72465 1.72874 1.74093 1.75082 1.76170 1.76861 1.77414 1.77652 1.79000 1.79893 1.81041 1.81646 1.81850 1.82371 1.84221 1.84741 1.85883 1.85906 1.87698 1.88208 1.88723 1.90216 1.90811 1.92129 1.92523 1.93591 1.95273 1.96344 1.96900 1.97634 1.97948 1.98503 1.99477 2.00192 2.01314 2.01899 2.02878 2.04407 2.05920 2.07210 2.07747 2.09103 2.10138 2.10289 2.12286 2.12823 2.13645 2.14724 2.15565 2.16435 2.18353 2.20215 2.20774 2.22390 2.22929 2.23934 2.25942 2.26808 2.27396 2.27827 2.28550 2.29725 2.30599 2.31862 2.31950 2.33174 2.34403 2.35466 2.35880 2.36532 2.37522 2.37967 2.40484 2.41528 2.45000 2.45926 2.47617 2.48156 2.50201 2.50557 2.50918 2.52686 2.53818 2.54512 2.55609 2.56844 2.57242 2.57901 2.60696 2.61413 2.62625 2.64007 2.65156 2.67142 2.67654 2.69803 2.70166 2.72312 2.72949 2.74607 2.75976 2.76077 2.77323 2.77727 2.79180 2.79522 2.80214 2.80764 2.80873 2.81828 2.83043 2.83732 2.84336 2.84732 2.85742 2.86107 2.87978 2.88928 2.89883 2.90526 2.91494 2.93650 2.93917 2.95006 2.96157 2.96975 2.97245 2.99090 2.99545 3.00323 3.02375 3.04965 3.05151 3.08455 3.09109 3.10459 3.12828 3.13722 3.14174 3.16234 3.17016 3.17826 3.19194 3.20330 3.21479 3.22343 3.25125 3.26568 3.27736 3.29872 3.32592 3.36335 3.37382 3.38754 3.40668 3.42509 3.42991 3.48016 3.50629 3.53113 3.55358 3.62084 3.69875 3.70862 3.72401 3.73984 3.74258 3.74626 3.76713 3.77261 3.77380 3.78256 3.79666 3.82616 3.84381 3.84838 3.87560 3.88118 3.90406 3.92797 3.96466 3.96715 4.00734 4.03028 4.05688 4.06546 4.08985 4.10135 4.10775 4.12761 4.15201 4.15669 4.18871 4.20322 4.23347 4.26864 4.33492 4.45011 4.51532 4.71626 4.82814 4.91800 4.93147 5.11362 5.13980 5.19136 5.21923 5.37880 5.42232 5.43725 5.73743 5.82630 5.83602 6.33472 6.36291 6.38243 6.41281 6.42215 6.44848 6.49575 6.72646 6.76157 9.75446 9.79116 9.83890 9.86635 23.51578 23.52278 23.54945 23.72958 23.84024 23.85969 23.88149 23.89110 23.91334 23.92751 23.95955 23.96502 23.99476 24.06346 24.06528 24.13485 24.13875 24.17299 25.88606 25.90768 26.00296 26.02841 26.04716 26.07764 26.24482 26.28072 26.55533 26.60848 26.84386 26.93477 35.68642 49.95449 49.97496 49.99499 66.75346 66.78273 66.83054 215.74839 215.78747 215.84336 215.87575 1-A. Mulliken charges: 1 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 Cl Cl Cl Cl F F F O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.251165 0.229287 0.315172 0.448610 -0.102866 -0.041018 -0.071866 -0.043679 0.029184 -0.028564 0.057208 -0.366805 -0.297627 -0.187116 -0.959088 1.273723 0.274544 0.080128 -0.859194 -0.353732 0.063843 -0.155921 -0.090397 -0.224419 -0.454441 0.541589 -0.423488 -0.356299 -0.342659 0.158397 0.189523 0.175861 0.162151 0.196841 0.169666 0.148913 0.120454 0.143151 0.152944 0.158174 0.181632 0.160360 0.178990 -0.00000 -0.8041 -0.5307 -0.4310 1.0554 -196.4344 -196.0334 -192.2496 10.4836 12.7065 1.1769 -1.5286 -1.1276 2.6562 10.4836 12.7065 1.1769 -3.4446 -38.8060 -12.8904 -1.8357 -3.5711 -31.4885 17.5841 4.2921 13.3962 17.0069 -8296.7666 -5005.6081 -2368.8456 -7.7317 197.4615 8.3062 -66.2746 51.7103 -29.5134 -2385.9771 -1726.8981 -1248.9828 -16.6887 18.6409 -29.1788 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE ALCAMI 2024-09-03T00:00:00.000 0 Electronic spectrum Pyridalyl CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3115.565756 RMSD=3.404e-10 PG=C01 [X(C18H14Cl4F3N1O3)] 0 -3.0457781188 0.6201949268 3.0287116098 0 0.1300373864 3.772099516 -0.1098660968 0 3.2515240368 -0.8155740078 -2.8961015253 0 4.1030929292 1.2988506697 -1.0644329491 0 1.2357132623 -3.7089696614 -1.6629022405 0 0.8483256591 -3.8979339328 0.4674679713 0 -0.3864566605 -4.9823704703 -0.951182759 0 -2.3327999638 3.1097243183 1.363508657 0 -3.1615959416 0.5819875287 -0.8930755558 0 1.6148906444 -0.7708633316 1.8125143824 0 -1.2050405695 -0.4305921638 -1.5845918215 0 -3.4990074819 2.9531497531 -0.8443867412 0 -3.5894077341 2.8935736274 0.6791200989 0 -2.7056288441 1.8211492667 -1.4848694133 0 -1.4022267123 2.1174322099 1.4164460612 0 -1.5569928394 0.926740853 2.1496684344 0 -0.1532213248 2.3071291726 0.8113542218 0 -2.3361934542 -0.4768906756 -0.8952799933 0 0.6789297593 0.206093154 1.6212483548 0 -0.5507105069 -0.0213408187 2.2412875165 0 0.8819497385 1.3802009265 0.8995227304 0 -2.7436097193 -1.5898801542 -0.1332430926 0 -0.7006171453 -2.6410821308 -0.8105149736 0 -1.9069702389 -2.6813931148 -0.092771339 0 -0.4002469708 -1.4990565636 -1.5380375373 0 0.2406794665 -3.7997233793 -0.7480092141 0 2.9146936233 -0.6356658778 1.2242696343 0 2.8941206419 -0.9986037762 -0.2316368624 0 3.3531249968 -0.2682438674 -1.2428319634 0 -4.5295225614 2.935262594 -1.2177155431 0 -3.0537825173 3.9017721173 -1.1574631355 0 -4.03132495 1.948593716 0.9914749474 0 -4.2199837798 3.7056628528 1.0414697368 0 -1.6366748092 1.9249265404 -1.3188688892 0 -2.8695714514 1.7784552274 -2.5647888221 0 -0.6979894562 -0.9287494366 2.810122 0 1.80986602 1.5951723787 0.3944132107 0 -3.677593922 -1.5526835189 0.4105389258 0 -2.1708326198 -3.5583651738 0.4863195314 0 0.5148801075 -1.4321618589 -2.1143289096 0 3.5250066233 -1.3587756944 1.7692228498 0 3.3266627254 0.3598293036 1.4048229292 0 2.4642928766 -1.9635126345 -0.4686558344 Gaussian 16 3-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H14Cl4F3NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 0 0 0 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0458,.6202,3.0287;.13,3.7721,-.1099;3.2515,-.8156,-2.8961;4.1031,1.2989,-1.0644;1.2357,-3.709,-1.6629;.8483,-3.8979,.4675;-.3865,-4.9824,-.9512;-2.3328,3.1097,1.3635;-3.1616,.582,-.8931;1.6149,-.7709,1.8125;-1.205,-.4306,-1.5846;-3.499,2.9531,-.8444;-3.5894,2.8936,.6791;-2.7056,1.8211,-1.4849;-1.4022,2.1174,1.4164;-1.557,.9267,2.1497;-.1532,2.3071,.8114;-2.3362,-.4769,-.8953;.6789,.2061,1.6212;-.5507,-.0213,2.2413;.882,1.3802,.8995;-2.7436,-1.5899,-.1332;-.7006,-2.6411,-.8105;-1.907,-2.6814,-.0928;-.4002,-1.4991,-1.538;.2407,-3.7997,-.748;2.9147,-.6357,1.2243;2.8941,-.9986,-.2316;3.3531,-.2682,-1.2428;-4.5295,2.9353,-1.2177;-3.0538,3.9018,-1.1575;-4.0313,1.9486,.9915;-4.22,3.7057,1.0415;-1.6367,1.9249,-1.3189;-2.8696,1.7785,-2.5648;-.698,-.9287,2.8101;1.8099,1.5952,.3944;-3.6776,-1.5527,.4105;-2.1708,-3.5584,.4863;.5149,-1.4322,-2.1143;3.525,-1.3588,1.7692;3.3267,.3598,1.4048;2.4643,-1.9635,-.4687; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Pyridalyl CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 35 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1463 A 1289 A 1289 1904 1463 124 124 3816.8497789982 43 43 43 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 -0.0687365335 0.000000 5.465435 0.000000 8.764751 6.209149 0.000000 8.265637 4.776330 2.924204 0.000000 7.686617 7.720158 3.735775 5.801577 0.000000 6.491341 7.725197 5.156540 6.320348 2.173535 0.000000 7.368873 8.809956 5.863429 7.721569 2.181635 2.171004 0.000000 3.078798 2.945359 8.045926 7.113008 8.269706 7.747885 8.638753 0.000000 3.923683 4.650278 6.862463 7.301983 6.192033 6.164434 6.218268 3.488342 0.000000 5.013583 5.151587 4.985141 4.330322 4.566702 3.489318 5.420351 5.553812 5.653782 0.000000 5.076912 4.649717 4.661463 5.606944 4.087930 4.522137 4.667973 4.743098 2.309030 4.428106 0.000000 4.544116 3.792119 7.998905 7.783126 8.214097 8.219344 8.524779 2.501871 2.395543 6.861439 4.154503 0.000000 3.314267 3.902381 8.563780 8.047216 8.506494 8.115593 8.657210 1.447125 2.828118 6.465091 4.675433 1.527349 0.000000 4.682991 3.706460 6.665700 6.841656 6.793238 7.010715 7.207722 3.148442 1.446944 6.021475 2.707776 1.523513 2.571772 0.000000 2.746340 2.723121 6.989849 6.093716 7.098456 6.492317 7.552791 1.361401 3.284336 4.195488 3.941769 3.194727 2.435119 3.194413 0.000000 1.755895 4.005950 7.184517 6.519623 6.620024 5.647375 6.775177 2.446496 3.457152 3.613361 3.988850 4.103915 3.187735 3.915252 1.406881 0.000000 4.016131 1.753574 5.923580 4.759350 6.651656 6.294773 7.503182 2.387383 3.864132 3.688167 3.787083 3.788549 3.488378 3.467507 1.400762 2.380574 0.000000 4.135797 4.975247 5.944794 6.681787 4.877919 4.868447 4.909577 4.238625 1.342579 4.798920 1.325444 3.622141 3.925470 2.401059 3.598178 3.442244 3.927943 0.000000 4.003234 4.001805 5.297971 4.486858 5.140367 4.266491 5.888345 4.191422 4.605731 1.366400 3.772549 5.575019 5.131166 4.869457 2.833085 2.407885 2.400574 3.986270 0.000000 2.693876 4.514591 6.440540 5.859060 5.659736 4.486838 5.901751 3.708087 4.123707 2.331407 3.902946 5.202061 4.491188 4.682167 2.445362 1.385589 2.761246 3.637792 1.395776 0.000000 4.531898 2.702853 4.984283 3.773527 5.708838 5.295896 6.746575 3.679830 4.494532 2.449047 3.715552 4.970732 4.725665 4.330183 2.455236 2.777937 1.392318 4.126324 1.393066 2.411880 0.000000 3.869586 6.083520 6.646395 7.489273 4.760820 4.311608 4.211198 4.949274 2.338604 4.842859 2.411961 4.659986 4.634292 3.669259 4.236155 3.599045 4.773789 1.409054 4.244707 3.592703 4.799236 0.000000 5.556561 6.504598 4.827170 6.217972 2.369878 2.368996 2.366456 6.360988 4.056034 3.967314 2.395810 6.255203 6.418453 4.938252 5.300478 4.714385 5.235924 2.714041 3.990367 4.024800 4.647522 2.395317 0.000000 4.684125 6.767367 6.160357 7.273742 3.660285 3.063576 2.888482 5.986579 3.586673 4.436636 2.790043 5.903184 5.874238 4.780029 5.055811 4.262587 5.364553 2.384970 4.238198 3.789875 5.025860 1.375865 1.404304 0.000000 5.687289 5.486890 3.955618 5.322843 2.752394 3.366838 3.532430 5.778805 3.517353 3.977090 1.338460 5.468602 5.863594 4.042447 4.776183 4.563083 4.479700 2.281633 3.748766 4.060737 3.984451 2.733687 1.386987 2.399360 0.000000 6.678331 7.599472 4.752329 6.404203 1.354754 1.362448 1.353969 7.669535 5.549407 4.197467 3.760455 7.719834 7.842607 6.388889 6.511278 5.828175 6.315095 4.207515 4.674613 4.882455 5.473318 3.763951 1.494120 2.508465 2.515551 0.000000 6.352985 5.381693 4.138029 3.223788 4.538715 3.935101 5.875715 6.448529 6.548826 1.433108 4.990388 7.635083 7.419977 6.705475 5.123698 4.826330 4.271141 5.664761 2.421733 3.663434 2.881185 5.896589 4.607875 5.400744 4.400524 4.588191 0.000000 6.966547 5.514943 2.694552 2.726437 3.484956 3.616648 5.210598 6.836925 6.293447 2.422158 4.353877 7.540816 7.616736 6.393653 5.557379 5.402775 4.615408 5.297999 3.129145 4.351696 3.314674 5.669506 3.994368 5.089355 3.579105 3.892770 1.500604 0.000000 7.744764 5.291151 1.744475 1.746443 4.061833 4.730095 6.024327 7.108686 6.579271 3.550947 4.573842 7.582075 7.867004 6.413474 5.947821 6.086568 4.811101 5.703742 3.947059 5.238319 3.662480 6.336252 4.717000 5.900384 3.961041 4.733235 2.532550 1.329145 0.000000 5.058970 4.862008 8.799457 8.787684 8.808062 8.857408 8.940075 3.393928 2.741262 7.789190 4.745077 1.096201 2.117437 2.153882 4.169848 4.920302 4.864534 4.069084 6.529629 6.044597 6.015393 4.984223 6.776574 6.300008 6.067677 8.266528 8.609946 8.459204 8.508773 0.000000 5.319104 3.354249 8.064311 7.616083 8.750922 8.871430 9.278209 2.739061 3.332041 7.242292 4.729658 1.093676 2.162498 2.134806 3.540694 4.693433 3.851283 4.444813 5.942426 5.762611 5.106809 5.594951 6.961803 6.766595 6.029514 8.386547 7.866619 7.761984 7.644919 1.765100 0.000000 2.624172 4.674940 8.705961 8.415324 8.172847 7.633312 8.068287 2.090842 2.485070 6.320546 4.503835 2.159371 1.088964 2.811760 2.668570 2.916833 3.898805 3.509457 5.061563 4.190149 4.946897 3.929885 5.950286 5.208191 5.609764 7.370141 7.414834 7.625206 8.027241 2.470271 3.064054 0.000000 3.853310 4.500297 9.579639 8.916343 9.594531 9.155977 9.703016 2.005072 3.823611 7.394563 5.752798 2.154655 1.090143 3.496720 3.256200 4.005251 4.306670 4.979299 6.048346 5.365975 5.608712 5.621602 7.489790 6.887018 6.952219 8.912383 8.353692 8.623306 8.852228 2.406917 2.496756 1.767875 0.000000 4.752826 2.827544 5.821726 5.779415 6.333227 6.578140 7.029153 3.013882 2.076095 5.257901 2.409437 2.179601 2.956925 1.086733 2.752085 3.610190 2.623845 2.537219 4.118337 4.200237 3.400214 3.871031 4.688610 4.774364 3.646978 6.051608 5.808540 5.500655 5.451044 3.065873 2.437656 3.327551 3.926284 0.000000 5.714881 4.358775 6.656318 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6.976951 6.432936 4.704797 3.927692 4.748027 3.912354 5.985866 7.378753 7.454197 1.999014 5.872218 8.646411 8.359766 7.715041 6.040373 5.585252 5.280694 6.498535 3.251287 4.315443 3.904372 6.555024 5.114221 5.892598 5.134712 4.804320 1.091945 2.128657 3.208002 9.603958 8.917361 8.285031 9.282405 6.852880 8.337656 4.370594 3.682067 7.332195 6.239120 4.914084 0.000000 6.581247 4.914904 4.459279 2.753512 5.508006 5.014911 6.919329 6.292309 6.886740 2.091612 5.486137 7.640290 7.401252 6.846482 5.044968 4.972552 4.031597 6.169158 2.661008 3.984845 2.696870 6.558599 5.489278 6.235602 5.099582 5.608909 1.092396 2.170353 2.721259 8.673535 7.734388 7.538900 8.263081 5.873904 7.494240 4.453440 2.201743 7.328432 6.813101 4.847864 1.767974 0.000000 7.019117 6.202800 2.798212 3.699139 2.445864 2.688803 4.180085 7.218494 6.189534 2.710652 4.130274 7.737939 7.845761 6.487253 5.929392 5.601779 5.169931 5.043483 3.501772 4.495116 3.944128 5.232050 3.254631 4.445738 3.092715 2.897269 2.198189 1.082580 2.064778 8.571613 8.082399 7.722021 8.893795 5.714959 6.844429 4.671311 3.719866 6.218081 4.993988 2.605913 2.549298 3.106690 0.000000 C18H14Cl4F3NO3 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 0 0 0 0 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5041,-1.5466,1.9474;-2.0755,3.1359,-.4825;3.8517,1.6515,-1.586;2.6302,3.6847,.1242;3.7203,-1.9614,-.6447;2.8782,-2.5244,1.2783;3.0692,-4.0132,-.2902;-3.9513,.9904,.2613;-2.3309,-1.3195,-1.7899;1.1391,.2965,2.371;-.0672,-.8687,-1.7272;-4.0187,.3411,-2.1539;-4.5292,.1118,-.7328;-2.5539,-.015,-2.3748;-2.6881,.7701,.7187;-2.3175,-.3246,1.521;-1.6938,1.731,.4949;-1.0876,-1.6518,-1.4073;-.0752,.513,1.7832;-1.0374,-.4671,2.0318;-.4041,1.623,1.0083;-.9584,-2.8414,-.6634;1.3876,-2.3696,-.5564;.2993,-3.1961,-.2329;1.1514,-1.2252,-1.3035;2.7556,-2.7154,-.0651;2.1983,1.2439,2.1854;2.8598,1.0668,.8501;3.0768,2.0069,-.064;-4.6475,-.2694,-2.8123;-4.1628,1.3867,-2.4407;-4.3846,-.9288,-.4462;-5.5945,.338,-.6845;-1.8831,.704,-1.9122;-2.3086,-.0582,-3.4392;-.7797,-1.3201,2.644;.3077,2.3999,.7799;-1.8383,-3.4264,-.4331;.4499,-4.0969,.3502;1.9651,-.5669,-1.5838;2.9095,.9997,2.9772;1.846,2.2649,2.3493;3.1983,.0638,.6236; 0.1638880 0.1131423 0.0877127 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= 1289 RedAO= T EigKep= 1.17D-06 NBF= 1289 NBsUse= 1284 1.00D-06 EigRej= 7.22D-07 NBFU= 1284 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= 1411 1408 1408 1411 1411 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -3115.56940902604 -3115.67499559803 -0.105586571990 -3115.67397744792 0.001018150117 -3115.67619162474 -0.002214176827 -3115.67623809428 -0.000046469534 -3115.67625148575 -0.000013391471 -3115.67625487532 -0.000003389568 -3115.67625498490 -0.000000109580 -3115.67625502123 -0.000000036332 -3115.67625502290 -0.000000001674 -3115.67625502276 0.000000000142 -3115.67625502319 -0.000000000427 -3115.67625502307 0.000000000114 -3115.67625502 13 3.106113344757e+03 -1.499595089270e+04 4.957380250457e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320315444 LenY= 11318173612 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. 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1.67858 1.68392 1.68858 1.69907 1.70273 1.70841 1.71011 1.71526 1.72245 1.72838 1.73453 1.74343 1.75117 1.75693 1.76437 1.77595 1.77808 1.78494 1.79064 1.79523 1.79916 1.81174 1.81796 1.82615 1.83198 1.84212 1.85274 1.85776 1.86584 1.86910 1.87436 1.88427 1.89084 1.89583 1.89879 1.90917 1.92158 1.92412 1.92826 1.93273 1.94545 1.94586 1.95104 1.96321 1.97620 1.98197 1.98585 1.99182 1.99418 2.00458 2.01388 2.01762 2.02510 2.03131 2.03870 2.04695 2.05250 2.05650 2.06337 2.06800 2.07492 2.07791 2.08483 2.08819 2.09482 2.09672 2.10703 2.11077 2.11525 2.12317 2.12807 2.13138 2.13716 2.14541 2.14929 2.15053 2.15530 2.16582 2.16821 2.17646 2.18274 2.19321 2.19499 2.20253 2.20943 2.21459 2.21956 2.22416 2.23018 2.23768 2.24544 2.24742 2.25516 2.26487 2.27008 2.27513 2.28390 2.29075 2.29758 2.31043 2.31692 2.31991 2.32632 2.33165 2.33909 2.34245 2.35132 2.36147 2.36949 2.37735 2.38449 2.39074 2.39844 2.40428 2.41327 2.41829 2.42463 2.42674 2.43821 2.44168 2.45416 2.45710 2.46064 2.48340 2.49272 2.50153 2.51773 2.52431 2.54148 2.54499 2.54961 2.55770 2.56612 2.57913 2.59175 2.59337 2.62060 2.62886 2.63364 2.64922 2.65471 2.67309 2.68918 2.69414 2.70786 2.71078 2.71891 2.73870 2.73978 2.75448 2.76422 2.76894 2.77660 2.78196 2.79228 2.80957 2.81180 2.82687 2.83289 2.83967 2.85573 2.85699 2.87118 2.87418 2.87815 2.88296 2.88894 2.89742 2.90158 2.90640 2.91129 2.92070 2.93005 2.93326 2.93686 2.94298 2.94611 2.95968 2.96597 2.97086 2.98529 2.98815 2.99609 2.99897 3.00686 3.01280 3.02565 3.02785 3.03898 3.04189 3.04638 3.05231 3.05798 3.07429 3.08425 3.08542 3.08882 3.09806 3.11148 3.11726 3.11971 3.13300 3.14177 3.14958 3.15177 3.15955 3.16404 3.17092 3.17753 3.18424 3.18689 3.19197 3.20174 3.20821 3.21600 3.21854 3.22900 3.23414 3.24134 3.24580 3.25103 3.25614 3.26449 3.27352 3.27832 3.28106 3.28766 3.29512 3.30259 3.30418 3.30937 3.31964 3.33103 3.33707 3.34328 3.34834 3.35697 3.36268 3.37077 3.37594 3.38048 3.39018 3.39499 3.40280 3.41553 3.42375 3.42904 3.43345 3.43645 3.44647 3.45115 3.45817 3.46162 3.47878 3.48969 3.49501 3.49603 3.50610 3.51871 3.52311 3.53455 3.53718 3.54400 3.55060 3.55680 3.56531 3.57680 3.58280 3.59038 3.59456 3.60222 3.61794 3.62821 3.63608 3.65202 3.65481 3.66132 3.66968 3.67902 3.68902 3.69747 3.70203 3.71525 3.72089 3.73414 3.74189 3.75528 3.75580 3.76689 3.77872 3.79963 3.80880 3.81664 3.82694 3.82974 3.83680 3.84884 3.85959 3.86956 3.87888 3.88443 3.89058 3.91627 3.92807 3.94099 3.94506 3.96596 3.97645 4.00086 4.01672 4.02719 4.04842 4.06003 4.07614 4.08132 4.09633 4.11217 4.13973 4.14628 4.14721 4.16839 4.17550 4.18647 4.19275 4.20139 4.20962 4.21383 4.22087 4.24773 4.25401 4.27106 4.27516 4.28720 4.30336 4.30621 4.31019 4.32393 4.32915 4.33283 4.34802 4.35763 4.36349 4.38131 4.39068 4.39778 4.40841 4.41614 4.43014 4.43712 4.44074 4.44577 4.45051 4.47525 4.47917 4.48746 4.49689 4.50325 4.51018 4.51646 4.52410 4.53427 4.54541 4.54943 4.56295 4.56737 4.58493 4.60478 4.61527 4.62315 4.63395 4.64853 4.65082 4.66365 4.67459 4.68605 4.69326 4.69408 4.69760 4.70886 4.71275 4.71930 4.72764 4.73256 4.73551 4.75224 4.75610 4.76785 4.77281 4.78561 4.79304 4.81043 4.81558 4.84118 4.85298 4.88847 4.90007 4.91347 4.91883 4.92712 4.93832 4.96265 4.98993 5.01394 5.04015 5.06212 5.10649 5.15524 5.17066 5.17560 5.18180 5.18701 5.19642 5.20249 5.20845 5.21134 5.21874 5.22612 5.23308 5.23902 5.24427 5.25006 5.25900 5.26753 5.27798 5.28680 5.29309 5.30733 5.32133 5.32378 5.33516 5.35723 5.35892 5.38662 5.42413 5.43311 5.45188 5.48163 5.50708 5.51726 5.52185 5.54034 5.56358 5.56902 5.59190 5.60228 5.64939 5.65071 5.66378 5.69616 5.70790 5.72980 5.74339 5.76175 5.77601 5.79471 5.80977 5.82578 5.83859 5.84991 5.86451 5.88300 5.91875 5.93150 5.93869 5.95492 5.96750 5.98531 6.00678 6.01922 6.02515 6.03162 6.06471 6.13702 6.14465 6.32337 6.39273 6.41100 6.42353 6.48100 6.50705 6.52606 6.53204 6.53761 6.54565 6.55114 6.56069 6.59000 6.59743 6.60301 6.61320 6.62444 6.63926 6.64125 6.66555 6.69199 6.72830 6.74499 6.76166 6.80080 6.80796 6.84163 6.84434 6.86680 6.87526 6.88940 6.90090 6.97640 7.02189 7.06104 7.09571 7.11650 7.14524 7.16194 7.16316 7.18066 7.19726 7.20435 7.21268 7.21576 7.21839 7.23403 7.24131 7.25646 7.28565 7.29640 7.31689 7.31775 7.33961 7.34356 7.35878 7.36092 7.36438 7.37419 7.39357 7.39710 7.40948 7.42227 7.42999 7.43585 7.44867 7.46037 7.46958 7.48808 7.51001 7.51478 7.53267 7.53978 7.54411 7.55266 7.56035 7.57597 7.60761 7.61987 7.62506 7.62847 7.64415 7.66506 7.68866 7.69766 7.70652 7.74894 7.76865 7.78411 7.79789 7.81641 7.85140 7.87014 7.90824 7.92824 7.94874 7.95462 7.97098 7.97883 7.99818 8.00897 8.02256 8.06814 8.09287 8.10170 8.11066 8.11799 8.15334 8.17152 8.19987 8.25633 8.26470 8.29000 8.29919 8.32294 8.33208 8.34383 8.38752 8.40221 8.44206 8.45108 8.46203 8.49429 8.57347 8.65555 8.67554 8.78677 9.01029 9.10590 9.14132 9.33352 10.02764 10.03949 10.10854 10.16332 10.44005 10.57193 10.72458 11.19803 11.51702 14.44582 14.46366 14.49232 14.50295 14.50836 14.53390 14.58172 14.59879 14.67319 15.00032 15.04992 15.06018 15.07442 15.10622 15.14561 19.29645 19.30006 19.31852 19.35613 19.36181 19.36331 19.37359 19.38883 19.40576 19.44806 19.46430 19.46546 19.62966 19.85035 19.86389 23.95197 24.12250 24.26163 24.31357 24.42290 24.44949 24.46265 24.52585 24.88508 24.94063 24.96393 25.21336 25.31034 25.39497 25.42917 25.69073 25.69908 25.75788 26.06844 26.15205 26.33524 26.40540 26.62314 26.68582 27.03732 27.40265 27.77701 28.26888 28.45083 28.54663 36.35931 50.28580 50.30440 50.32158 66.98196 67.04192 67.06167 216.05460 216.05572 216.13893 216.19462 1-A. Mulliken charges: 1 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 Cl Cl Cl Cl F F F O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -1.183691 -0.853629 -0.528998 -0.473435 -0.494123 -0.434767 -0.466551 -0.776138 -0.605133 -0.706445 -1.045096 -0.113467 -0.255807 -0.074136 0.073135 1.759580 0.584924 1.315109 0.865373 -0.155654 -0.620361 -0.427986 -0.072634 0.031319 -0.044599 1.466624 -0.003615 0.682470 0.089424 0.147365 0.157794 0.204081 0.140288 0.257121 0.140984 0.143165 0.198245 0.145152 0.148670 0.237308 0.157464 0.187842 0.202831 -0.00000 -0.7564 -0.4882 -0.3515 0.9664 -194.8445 -194.9903 -191.2427 9.9949 12.1649 1.2703 -1.1520 -1.2978 2.4498 9.9949 12.1649 1.2703 -0.0695 -38.5279 -11.2473 0.3345 -1.9275 -30.5224 18.0279 3.5100 12.7682 15.2984 -8251.8410 -4979.5757 -2360.3442 -15.1298 183.6376 2.9485 -63.0173 48.6339 -29.1313 -2366.0908 -1719.8442 -1244.3127 -14.6057 16.1182 -29.8123 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE ALCAMI 2024-09-03T00:00:00.000 0 Single Point Pyridalyl CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3115.676255 RMSD=3.149e-09 Dipole=-0.3769223,0.0453311,-0.0209664 Quadrupole=10.3057215,-6.6972158,-3.6085057,-0.9108562,4.8317725,-5.8467537 PG=C01 [X(C18H14Cl4F3N1O3)] 0 -3.0457781188 0.6201949268 3.0287116098 0 0.1300373864 3.772099516 -0.1098660968 0 3.2515240368 -0.8155740078 -2.8961015253 0 4.1030929292 1.2988506697 -1.0644329491 0 1.2357132623 -3.7089696614 -1.6629022405 0 0.8483256591 -3.8979339328 0.4674679713 0 -0.3864566605 -4.9823704703 -0.951182759 0 -2.3327999638 3.1097243183 1.363508657 0 -3.1615959416 0.5819875287 -0.8930755558 0 1.6148906444 -0.7708633316 1.8125143824 0 -1.2050405695 -0.4305921638 -1.5845918215 0 -3.4990074819 2.9531497531 -0.8443867412 0 -3.5894077341 2.8935736274 0.6791200989 0 -2.7056288441 1.8211492667 -1.4848694133 0 -1.4022267123 2.1174322099 1.4164460612 0 -1.5569928394 0.926740853 2.1496684344 0 -0.1532213248 2.3071291726 0.8113542218 0 -2.3361934542 -0.4768906756 -0.8952799933 0 0.6789297593 0.206093154 1.6212483548 0 -0.5507105069 -0.0213408187 2.2412875165 0 0.8819497385 1.3802009265 0.8995227304 0 -2.7436097193 -1.5898801542 -0.1332430926 0 -0.7006171453 -2.6410821308 -0.8105149736 0 -1.9069702389 -2.6813931148 -0.092771339 0 -0.4002469708 -1.4990565636 -1.5380375373 0 0.2406794665 -3.7997233793 -0.7480092141 0 2.9146936233 -0.6356658778 1.2242696343 0 2.8941206419 -0.9986037762 -0.2316368624 0 3.3531249968 -0.2682438674 -1.2428319634 0 -4.5295225614 2.935262594 -1.2177155431 0 -3.0537825173 3.9017721173 -1.1574631355 0 -4.03132495 1.948593716 0.9914749474 0 -4.2199837798 3.7056628528 1.0414697368 0 -1.6366748092 1.9249265404 -1.3188688892 0 -2.8695714514 1.7784552274 -2.5647888221 0 -0.6979894562 -0.9287494366 2.810122 0 1.80986602 1.5951723787 0.3944132107 0 -3.677593922 -1.5526835189 0.4105389258 0 -2.1708326198 -3.5583651738 0.4863195314 0 0.5148801075 -1.4321618589 -2.1143289096 0 3.5250066233 -1.3587756944 1.7692228498 0 3.3266627254 0.3598293036 1.4048229292 0 2.4642928766 -1.9635126345 -0.4686558344