Gaussian 16 GINC-DEPAZ04 ALCAMI Optimization prodiamine CONF11 octanol EM64L-G16RevC.01 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 91 91 630 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C13H17F3N4O4)] C1[X(C13H17F3N4O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 333.1587095999998 0 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9261,1.7737,-.4121;-4.1779,-.196,-1.227;-4.2763,.1118,.8991;-.0832,-3.3564,.7013;1.1006,-2.0682,1.9137;1.7523,2.0218,-1.6658;.4358,3.3806,-.6783;2.0241,-.249,.0263;.3164,-2.2514,1.015;.8164,2.2578,-.9352;-2.4199,-2.0834,.354;.6781,-.0629,-.0248;2.9342,.6885,.6751;2.6473,-1.4317,-.552;2.3689,1.3982,1.8988;3.6105,-1.084,-1.6834;-.2144,-1.1039,.3144;.075,1.1562,-.3795;-1.6246,-1.0293,.1689;-2.1514,.2642,-.1121;-1.3036,1.3149,-.3508;3.4498,2.2343,2.568;4.2226,-2.3401,-2.2836;-3.6257,.4909,-.2146;3.7805,.0828,1.01;3.3497,1.4198,-.0244;1.8776,-2.0859,-.9643;3.18,-1.9959,.2213;1.5324,2.0522,1.646;1.9804,.6559,2.6;3.0735,-.5246,-2.4529;4.4073,-.4328,-1.3164;-1.7132,2.2805,-.6109;3.0556,2.7546,3.4412;4.2863,1.6176,2.9016;3.8462,2.9906,1.888;3.4594,-2.9911,-2.7145;4.9271,-2.0906,-3.0776;4.7659,-2.9193,-1.5344;-3.4193,-2.0094,.4257;-2.0383,-3.0083,.4583; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6485040/Gau-2492181.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6485040/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 prodiamine CONF11 octanol 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 19 19 19 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 20 20 21 22 22 22 23 23 23 24 24 24 9 9 10 10 12 13 14 17 18 19 40 41 17 18 15 25 26 16 27 28 22 29 30 23 31 32 19 21 20 21 24 33 34 35 36 37 38 39 1.3322 1.3422 1.3444 1.2163 1.2067 1.2105 1.2131 1.3598 1.4588 1.4566 1.4454 1.4394 1.3334 1.0047 1.006 1.4126 1.4056 1.5234 1.0933 1.094 1.526 1.0911 1.0955 1.5216 1.0915 1.0926 1.5207 1.0924 1.0926 1.4196 1.388 1.4246 1.371 1.4951 1.0807 1.0902 1.0915 1.0916 1.0918 1.0904 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 4 4 5 6 6 7 19 19 40 8 8 17 8 8 8 15 15 25 8 8 8 16 16 27 13 13 13 22 22 29 14 14 14 23 23 31 9 9 12 10 10 12 11 11 17 19 19 21 18 18 20 15 15 15 34 34 35 16 16 16 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 14 14 5 17 17 7 18 18 40 41 41 17 18 18 15 25 26 25 26 26 16 27 28 27 28 28 22 29 30 29 30 30 23 31 32 31 32 32 12 19 19 12 21 21 17 20 20 21 24 24 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 3 20 3 20 20 123.1168 121.3117 115.5607 122.9244 118.3971 118.6295 123.4229 118.8189 117.7086 123.028 120.9964 115.9511 121.0361 123.5655 115.3829 115.1605 105.2602 112.4653 107.4164 110.0686 105.793 112.2983 109.5757 110.2395 107.5637 109.5004 107.5138 110.2227 112.1753 109.323 108.4903 110.1027 106.4532 111.0055 109.1867 110.307 110.0488 109.3539 106.8502 117.996 117.1428 124.3509 122.6931 115.5993 121.3404 122.4594 121.6393 115.8041 120.0997 121.0525 118.7894 122.0141 118.2687 119.4961 110.9556 111.6158 111.3865 107.5773 107.4376 107.6679 111.5254 111.0017 111.5708 107.5016 107.6014 107.4308 106.7463 106.5711 112.24 106.3479 112.3177 112.1919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 4 4 5 5 6 6 7 7 40 40 41 41 8 8 18 18 8 8 17 17 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 13 13 13 29 29 29 30 30 30 14 14 14 31 31 31 32 32 32 9 9 12 12 10 10 12 12 11 11 17 17 19 19 24 24 19 19 19 21 21 21 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 24 24 17 18 17 18 15 25 26 15 25 26 16 27 28 16 27 28 12 19 12 19 12 21 12 21 17 20 17 20 9 19 9 19 10 21 10 21 22 29 30 22 29 30 22 29 30 23 31 32 23 31 32 23 31 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 11 20 11 20 20 33 20 33 21 24 21 24 18 33 18 33 1 2 3 1 2 3 -131.9012 46.6028 46.8483 -134.6477 33.3606 151.4551 -93.8308 -145.4551 -27.3606 87.3535 117.7926 -1.6793 -119.813 -63.3684 177.1597 59.026 -139.6582 48.1747 42.8117 -129.3554 34.336 -138.7855 -148.1372 38.7414 168.0684 -8.1934 -10.0549 173.6833 14.533 -173.9141 -164.0873 7.4656 10.5957 -176.6695 -170.8231 1.9118 174.1776 -64.8168 53.0251 57.2981 178.3037 -63.8544 -57.4279 63.5777 -178.5804 -178.8691 -57.3734 59.7577 -58.2291 63.2667 -179.6022 58.3189 179.8146 -63.0543 179.5234 -60.5033 59.8798 56.34 176.3133 -63.3036 -59.7905 60.1828 -179.4341 61.3813 -178.7706 -58.9818 -59.608 60.2401 -179.971 -176.688 -56.8399 62.9489 -16.3036 160.1617 172.0776 -11.4572 166.3691 -8.197 -6.8536 178.5803 -177.3438 -0.1568 6.1594 -176.6536 2.4999 177.0011 -174.7505 -0.2492 176.6893 -63.0224 56.7168 -6.0875 114.2008 -126.06 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 654 A 630 A 1000 654 2342.4216156003 41 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= 630 RedAO= T EigKep= 1.47D-06 NBF= 630 NBsUse= 626 1.00D-06 EigRej= 5.33D-07 NBFU= 626 Berny optimization. local minimum Step number 17 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00411 0.00422 0.00457 0.00470 0.00510 0.00604 0.00805 0.00982 0.01033 0.01219 0.01445 0.01648 0.01720 0.01881 0.01992 0.02262 0.02305 0.02392 0.02464 0.02670 0.03154 0.03782 0.03813 0.04203 0.04592 0.04946 0.04957 0.05472 0.05536 0.05557 0.05563 0.05611 0.05619 0.05971 0.08114 0.08229 0.09526 0.09847 0.10532 0.11107 0.11408 0.11976 0.12022 0.12144 0.12842 0.13225 0.15771 0.15929 0.15997 0.15999 0.16001 0.16002 0.16043 0.16085 0.16158 0.21835 0.22069 0.22256 0.22761 0.22947 0.24318 0.24590 0.24816 0.24864 0.24937 0.24992 0.25039 0.25095 0.25472 0.27476 0.29446 0.29619 0.30035 0.30279 0.30722 0.31907 0.32590 0.33202 0.33300 0.34234 0.34350 0.34437 0.34523 0.34538 0.34565 0.34605 0.34618 0.34636 0.34740 0.34785 0.34825 0.34973 0.35075 0.36017 0.36496 0.37591 0.38004 0.38581 0.40359 0.42759 0.44872 0.46673 0.47006 0.47289 0.48603 0.51252 0.53967 0.56731 0.57621 0.58216 0.60763 0.74637 0.83246 0.88663 0.97129 0.99076 1.00425 -5.64819328e-08 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 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 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 D94 2.54135 2.57612 2.58252 2.34657 2.32211 2.32861 2.33776 2.56992 2.78822 2.77892 2.73806 2.73454 2.53418 1.90507 1.90933 2.70500 2.68291 2.89211 2.06487 2.06699 2.89790 2.06094 2.07048 2.89100 2.06499 2.06886 2.89098 2.06872 2.06642 2.70132 2.63690 2.70553 2.59563 2.83000 2.04229 2.06629 2.06882 2.06887 2.06928 2.06656 2.06921 2.15112 2.11762 2.01215 2.12718 2.06854 2.08647 2.13946 2.08267 2.05999 2.12805 2.09349 2.05362 2.11388 2.15688 2.01234 2.00011 1.83232 1.94150 1.88582 1.93065 1.86502 1.95196 1.90274 1.91415 1.88380 1.92867 1.88073 1.93065 1.94372 1.89750 1.89949 1.92713 1.86439 1.93475 1.89780 1.92364 1.92682 1.91262 1.86701 2.06560 2.04158 2.16080 2.14513 2.00549 2.12021 2.14702 2.10880 2.02621 2.10375 2.09971 2.07786 2.12822 2.06204 2.08847 1.93309 1.94318 1.93970 1.88205 1.88013 1.88319 1.94287 1.93439 1.94119 1.88100 1.88101 1.88074 1.86246 1.85868 1.97265 1.83884 1.95951 1.96247 -2.37036 0.75746 0.69503 -2.46034 0.61393 2.68001 -1.59219 -2.45568 -0.38960 1.62139 2.10617 0.02440 -2.03098 -1.10590 3.09552 1.04014 -2.58522 0.73569 0.60342 -2.35886 0.51305 -2.46230 -2.67676 0.63108 2.89788 -0.18994 -0.10470 3.09067 0.31911 -3.01495 -2.80979 0.13933 0.19603 -3.12247 -2.95860 0.00608 3.01770 -1.15070 0.89886 0.98208 3.09687 -1.13676 -1.05378 1.06101 3.11056 -3.12306 -1.00184 1.03951 -1.03015 1.09108 3.13243 1.02235 -3.13961 -1.09826 3.13648 -1.05271 1.04719 0.99569 3.08969 -1.09359 -1.04547 1.04852 -3.13476 1.04577 3.13911 -1.05217 -1.05832 1.03502 3.12692 -3.11034 -1.01700 1.07490 -0.32252 2.76766 3.00911 -0.18389 2.87729 -0.16261 -0.10067 -3.14057 -3.10830 -0.03291 0.08350 -3.12430 0.05252 3.09092 -3.02369 0.01471 3.11356 -1.06169 1.00839 -0.09327 2.01467 -2.19844 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 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0.00009 0.00006 0.00007 -0.00002 -0.00004 -0.00000 -0.00003 -0.00006 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00008 -0.00002 0.00007 0.00002 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00005 -0.00001 -0.00003 -0.00002 0.00004 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00008 -0.00004 -0.00004 -0.00001 -0.00003 0.00003 -0.00006 0.00004 -0.00015 -0.00000 0.00001 -0.00000 -0.00003 0.00001 0.00004 0.00001 0.00000 -0.00003 0.00004 0.00002 -0.00003 -0.00005 0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00004 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00006 -0.00005 -0.00001 -0.00000 0.00002 -0.00003 0.00001 0.00003 0.00005 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00021 -0.00036 0.00018 0.00003 0.00044 0.00044 0.00043 0.00008 0.00008 0.00006 -0.00034 -0.00031 -0.00028 0.00002 0.00005 0.00008 0.00030 0.00027 0.00030 0.00027 0.00006 0.00015 0.00004 0.00013 -0.00118 -0.00128 0.00024 0.00014 -0.00024 -0.00021 -0.00010 -0.00008 0.00026 0.00018 0.00012 0.00004 -0.00007 -0.00007 -0.00008 -0.00007 -0.00008 -0.00008 -0.00004 -0.00004 -0.00005 -0.00004 -0.00006 -0.00007 -0.00003 -0.00005 -0.00006 -0.00006 -0.00007 -0.00008 0.00007 0.00007 0.00008 0.00009 0.00008 0.00009 0.00009 0.00009 0.00009 -0.00009 -0.00010 -0.00010 -0.00007 -0.00008 -0.00008 -0.00005 -0.00006 -0.00006 0.00002 0.00012 0.00000 0.00010 -0.00011 -0.00016 -0.00003 -0.00008 0.00001 0.00001 -0.00009 -0.00008 0.00006 0.00010 0.00005 0.00010 0.00005 0.00004 0.00006 0.00005 0.00004 0.00006 2.54132 2.57609 2.58252 2.34654 2.32205 2.32858 2.33776 2.56991 2.78822 2.77894 2.73814 2.73452 2.53426 1.90509 1.90933 2.70495 2.68295 2.89212 2.06487 2.06701 2.89791 2.06093 2.07049 2.89101 2.06499 2.06886 2.89098 2.06873 2.06642 2.70127 2.63690 2.70550 2.59561 2.83004 2.04231 2.06630 2.06883 2.06887 2.06929 2.06657 2.06921 2.15113 2.11764 2.01214 2.12726 2.06850 2.08643 2.13946 2.08265 2.06002 2.12799 2.09353 2.05348 2.11388 2.15689 2.01234 2.00008 1.83234 1.94154 1.88582 1.93065 1.86499 1.95201 1.90276 1.91412 1.88375 1.92871 1.88071 1.93067 1.94371 1.89750 1.89949 1.92713 1.86439 1.93476 1.89778 1.92368 1.92682 1.91261 1.86700 2.06559 2.04156 2.16083 2.14511 2.00555 2.12016 2.14701 2.10879 2.02623 2.10372 2.09972 2.07789 2.12827 2.06201 2.08846 1.93310 1.94319 1.93971 1.88203 1.88011 1.88318 1.94288 1.93438 1.94120 1.88099 1.88101 1.88074 1.86247 1.85868 1.97264 1.83886 1.95950 1.96248 -2.37056 0.75711 0.69521 -2.46031 0.61437 2.68045 -1.59176 -2.45560 -0.38952 1.62146 2.10583 0.02409 -2.03126 -1.10588 3.09557 1.04022 -2.58492 0.73596 0.60372 -2.35859 0.51311 -2.46215 -2.67672 0.63121 2.89670 -0.19122 -0.10446 3.09080 0.31888 -3.01517 -2.80988 0.13925 0.19630 -3.12229 -2.95848 0.00612 3.01763 -1.15077 0.89877 0.98201 3.09680 -1.13684 -1.05382 1.06097 3.11051 -3.12310 -1.00189 1.03945 -1.03018 1.09103 3.13237 1.02229 -3.13968 -1.09834 3.13655 -1.05264 1.04727 0.99578 3.08977 -1.09350 -1.04538 1.04861 -3.13467 1.04567 3.13900 -1.05228 -1.05839 1.03494 3.12684 -3.11039 -1.01706 1.07484 -0.32249 2.76778 3.00911 -0.18380 2.87717 -0.16277 -0.10070 -3.14065 -3.10829 -0.03290 0.08341 -3.12438 0.05258 3.09102 -3.02363 0.01481 3.11361 -1.06165 1.00845 -0.09321 2.01471 -2.19838 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.001781 0.000222 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.803658e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 20 20 21 22 22 22 23 23 23 24 24 24 9 9 10 10 12 13 14 17 18 19 40 41 17 18 15 25 26 16 27 28 22 29 30 23 31 32 19 21 20 21 24 33 34 35 36 37 38 39 1.3448 1.3632 1.3666 1.2418 1.2288 1.2322 1.2371 1.3599 1.4755 1.4705 1.4489 1.4471 1.341 1.0081 1.0104 1.4314 1.4197 1.5304 1.0927 1.0938 1.5335 1.0906 1.0957 1.5299 1.0927 1.0948 1.5298 1.0947 1.0935 1.4295 1.3954 1.4317 1.3735 1.4976 1.0807 1.0934 1.0948 1.0948 1.095 1.0936 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 13 4 4 5 6 6 7 19 19 40 8 8 17 8 8 8 15 15 25 8 8 8 16 16 27 13 13 13 22 22 29 14 14 14 23 23 31 9 9 12 10 10 12 11 11 17 19 19 21 18 18 20 15 15 15 34 34 35 16 16 16 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 14 14 5 17 17 7 18 18 40 41 41 17 18 18 15 25 26 25 26 26 16 27 28 27 28 28 22 29 30 29 30 30 23 31 32 31 32 32 12 19 19 12 21 21 17 20 20 21 24 24 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 3 20 3 20 20 123.2501 121.3306 115.2878 121.8786 118.5185 119.5458 122.5822 119.3285 118.0285 121.928 119.948 117.664 121.1167 123.5803 115.2988 114.5977 104.9845 111.2397 108.0493 110.6179 106.8578 111.8393 109.0192 109.6729 107.9339 110.5045 107.7577 110.6184 111.3671 108.7186 108.833 110.4166 106.8218 110.8532 108.7357 110.2166 110.3988 109.5849 106.9719 118.3501 116.9737 123.8046 122.907 114.9061 121.4789 123.0152 120.8252 116.0932 120.536 120.3045 119.0526 121.938 118.1462 119.6606 110.7578 111.336 111.1367 107.8333 107.7234 107.8989 111.3181 110.8322 111.222 107.7735 107.7742 107.7586 106.7112 106.4946 113.0245 105.3578 112.2718 112.4414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 4 4 5 5 6 6 7 7 40 40 41 41 8 8 18 18 8 8 17 17 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 13 13 13 29 29 29 30 30 30 14 14 14 31 31 31 32 32 32 9 9 12 12 10 10 12 12 11 11 17 17 19 19 24 24 19 19 19 21 21 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 24 17 18 17 18 15 25 26 15 25 26 16 27 28 16 27 28 12 19 12 19 12 21 12 21 17 20 17 20 9 19 9 19 10 21 10 21 22 29 30 22 29 30 22 29 30 23 31 32 23 31 32 23 31 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 11 20 11 20 20 33 20 33 21 24 21 24 18 33 18 33 1 2 3 1 2 -135.8115 43.3994 39.8222 -140.967 35.1754 153.5532 -91.2255 -140.7001 -22.3223 92.899 120.6747 1.3981 -116.3663 -63.3632 177.3602 59.5957 -148.122 42.1519 34.5733 -135.1528 29.3956 -141.0792 -153.3672 36.158 166.0361 -10.8829 -5.9988 177.0821 18.2839 -172.7442 -160.9889 7.983 11.2319 -178.9045 -169.5154 0.3482 172.9013 -65.9302 51.5007 56.2692 177.4378 -65.1314 -60.3772 60.7914 178.2222 -178.9384 -57.4009 59.5596 -59.0232 62.5142 179.4748 58.5761 -179.8865 -62.9259 179.7069 -60.316 59.9996 57.049 177.0261 -62.6582 -59.9012 60.0759 -179.6084 59.9179 179.8577 -60.2852 -60.6375 59.3023 179.1594 -178.2096 -58.2699 61.5873 -18.4789 158.5752 172.4095 -10.5364 164.8564 -9.317 -5.768 -179.9414 -178.0924 -1.8859 4.7841 -179.0094 3.0091 177.0966 -173.2444 0.8431 178.3938 -60.8305 57.7765 -5.3438 115.4319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0506779084 PCM SMD-Coulomb. 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AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2118,1.5523,-.4328;-4.294,-.4595,-1.2494;-4.463,-.1506,.8927;-.1453,-3.3684,.8059;1.1755,-2.0167,1.8509;1.5057,2.2058,-1.613;.0225,3.4768,-.6774;1.8992,-.112,-.0208;.2958,-2.2274,1.0192;.5156,2.3636,-.8966;-2.4715,-2.1996,.3439;.544,.0009,-.0254;2.7934,.9016,.5709;2.5678,-1.3179,-.5318;2.2419,1.5834,1.8252;3.5187,-.9952,-1.6908;-.2923,-1.1133,.3034;-.1427,1.2051,-.332;-1.7158,-1.105,.1736;-2.3167,.1676,-.0895;-1.5358,1.2776,-.3017;3.3041,2.4823,2.4609;4.1815,-2.2676,-2.2219;-3.8036,.2886,-.2208;3.6953,.3528,.8526;3.0943,1.6463,-.1716;1.813,-2.0135,-.9005;3.109,-1.8127,.2823;1.3605,2.187,1.5953;1.9216,.8116,2.5325;2.95,-.5011,-2.4851;4.288,-.2904,-1.3633;-2.0027,2.2212,-.5456;2.9107,2.9747,3.3545;4.1876,1.9073,2.7564;3.628,3.2633,1.7654;3.4363,-2.9818,-2.5875;4.8577,-2.0373,-3.05;4.7666,-2.7651,-1.4414;-3.4721,-2.1449,.4541;-2.0325,-3.0986,.485; 0.3144986 0.1719087 0.1397353 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= 651 651 651 651 651 MxSgAt= 41 MxSgA2= 41. 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= 630 RedAO= T EigKep= 1.44D-06 NBF= 630 NBsUse= 626 1.00D-06 EigRej= 5.11D-07 NBFU= 626 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= 650 650 650 650 650 MxSgAt= 41 MxSgA2= 41. 1 -1.13128393e-01 -1.39310304e+00 2.08791051e-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 9 9 9 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004267672 0.014261142 -0.002308377 -0.007169186 -0.009696042 -0.011674040 -0.008273715 -0.006394138 0.012992512 -0.010714126 -0.027686632 -0.007901361 0.020498813 0.004040988 0.022211869 0.024546434 -0.005687848 -0.017626175 -0.009370556 0.029702897 0.006012687 0.000950314 0.000039615 -0.000517812 -0.004752119 0.014739270 -0.009629256 -0.008248303 -0.015558692 0.008370057 -0.007299527 -0.007903343 0.001180808 0.000386711 0.000671312 0.000042162 0.005010551 0.003287718 0.001397342 0.000461505 -0.006638010 -0.000632519 -0.002249047 0.000840306 0.001909396 0.001869537 0.002578435 -0.001793305 -0.002713739 0.000871946 -0.004642429 -0.004267977 -0.001721522 0.003260781 0.002389708 0.003790602 -0.000482402 0.001393397 0.000301477 0.000457721 -0.002501952 0.005102453 -0.001261064 0.001830472 0.002118848 0.002183219 0.001660689 -0.002559425 -0.001712528 0.013874303 0.001386371 0.000520114 0.000486272 -0.000780776 -0.000034385 -0.001246435 0.001029476 -0.002339408 -0.001193851 0.000091583 0.000874533 -0.000439719 -0.000474764 0.001961251 -0.000963674 0.000264240 -0.001852737 -0.000538672 -0.001725068 0.000298825 -0.001130287 0.001153934 -0.000533584 0.000344773 0.000834108 0.000699423 0.000149837 0.000291901 -0.000084831 -0.000966100 0.001002484 0.001903317 0.001647443 -0.001595110 0.000547159 0.000633583 0.001455516 -0.001674361 -0.001849701 -0.001324771 -0.000669046 0.001381660 0.000672765 -0.001718353 0.001018013 -0.001018709 0.001887418 -0.002840009 0.002624397 0.000105464 0.002462352 -0.002388936 0.000271913 0.029702897 0.006969122 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1325.31109192925 -1325.31109256543 -0.000000636185 -1325.31109250514 0.000000060291 -1325.31109258211 -0.000000076975 -1325.31109258253 -0.000000000420 -1325.31109258306 -0.000000000530 -1325.31109258309 -0.000000000025 -1325.31109258312 -0.000000000032 -1325.31109258301 0.000000000109 -1325.31109258 9 1.320485558752e+03 -7.760056170185e+03 2.787713338286e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414709790 LenY= 1414281420 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) PT150024.900S 2024-09-12T14:20:06.000 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 F F F O O O O N N N N 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 H H H -0.143477 -0.064247 -0.083042 -0.060846 -0.020595 -0.036934 -0.040560 0.761381 -0.149127 -0.234000 -0.421523 0.046706 -0.539816 -0.160197 -0.087222 -0.025632 -0.495372 -0.242571 -0.046565 -0.612473 -0.632912 -0.643435 -0.631846 1.426436 0.184976 0.186653 0.195818 0.175674 0.176270 0.162723 0.159874 0.154336 0.195354 0.152715 0.149525 0.149811 0.146815 0.153049 0.145527 0.323533 0.325218 -0.00000 -24.73319 -24.72754 -24.72598 -19.17566 -19.17501 -19.16980 -19.16687 -14.57074 -14.56397 -14.36030 -14.35736 -10.44976 -10.28609 -10.27462 -10.25292 -10.24528 -10.22677 -10.22292 -10.20660 -10.20433 -10.16823 -10.16612 -10.15571 -10.15570 -1.33464 -1.25084 -1.24967 -1.24361 -1.24167 -1.07390 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0.77268 0.78118 0.79251 0.79550 0.79714 0.80635 0.81061 0.82854 0.84569 0.85484 0.86620 0.87832 0.88355 0.89242 0.91064 0.91462 0.92510 0.93000 0.93611 0.94165 0.94695 0.95487 0.96531 0.97023 0.98143 0.98477 0.99602 1.00016 1.00615 1.01261 1.03522 1.04325 1.05720 1.06103 1.06867 1.08212 1.08224 1.08703 1.11157 1.13340 1.14716 1.15364 1.15607 1.16481 1.17222 1.18668 1.19796 1.20661 1.20955 1.21408 1.22660 1.23434 1.23966 1.24692 1.25578 1.26749 1.28042 1.28908 1.30399 1.31096 1.32004 1.32939 1.34890 1.35571 1.36413 1.38211 1.39235 1.39840 1.41114 1.41763 1.42486 1.43130 1.44333 1.45456 1.45655 1.46414 1.46884 1.47299 1.47971 1.49718 1.50102 1.50722 1.51172 1.51620 1.52304 1.53473 1.54431 1.55047 1.55755 1.56042 1.56924 1.57446 1.58888 1.59349 1.59588 1.60443 1.60751 1.60972 1.61651 1.62764 1.63401 1.63881 1.64992 1.65705 1.66002 1.67021 1.67863 1.69550 1.70752 1.71337 1.72135 1.72529 1.73701 1.74011 1.75301 1.75807 1.76646 1.76984 1.78045 1.79086 1.79335 1.80266 1.81301 1.81807 1.83390 1.83594 1.84670 1.85377 1.87318 1.87928 1.88879 1.90177 1.90677 1.91170 1.93540 1.93624 1.94647 1.96612 1.97078 1.98533 1.99676 2.00220 2.04397 2.04724 2.06298 2.07129 2.08971 2.10431 2.11660 2.12910 2.14057 2.14866 2.16145 2.16784 2.17530 2.18309 2.20328 2.20968 2.21389 2.23097 2.24256 2.24786 2.25350 2.28933 2.30094 2.31394 2.33207 2.34026 2.35087 2.36028 2.36943 2.37803 2.39076 2.40109 2.42527 2.43663 2.45167 2.46377 2.47277 2.47996 2.48239 2.51835 2.52825 2.53537 2.54206 2.55428 2.55995 2.56425 2.57326 2.58148 2.59114 2.59873 2.62570 2.62966 2.64146 2.64968 2.66473 2.66648 2.67831 2.68917 2.70559 2.71092 2.71622 2.72692 2.74024 2.74675 2.76845 2.77622 2.78644 2.79484 2.79532 2.81849 2.82366 2.82991 2.83624 2.84362 2.85662 2.85886 2.87307 2.88049 2.88655 2.90310 2.90842 2.91688 2.93485 2.94807 2.95557 2.96965 2.98030 2.98570 3.01096 3.02070 3.03760 3.05197 3.05528 3.09731 3.10828 3.11663 3.13274 3.15987 3.16827 3.18251 3.20574 3.23524 3.26077 3.28951 3.29975 3.32595 3.34567 3.36373 3.37379 3.40790 3.41727 3.43409 3.44882 3.51615 3.54478 3.56107 3.56817 3.63061 3.64735 3.68462 3.69894 3.72633 3.73138 3.74010 3.75302 3.75726 3.76013 3.77255 3.78221 3.79356 3.80316 3.81153 3.81679 3.81789 3.83323 3.84259 3.84627 3.87101 3.88799 3.89049 3.91031 3.92302 3.93801 3.95059 3.96141 4.05466 4.10056 4.11284 4.13726 4.14941 4.16625 4.17469 4.19666 4.29006 4.30509 4.51452 4.53925 4.63460 4.72219 4.75570 4.77249 4.81327 4.86217 4.88263 4.93692 5.02182 5.06168 5.07231 5.08503 5.10060 5.11078 5.12669 5.15575 5.22840 5.23483 5.70712 5.73549 6.23122 6.23899 6.30487 6.35192 6.35823 6.37933 6.40002 6.43131 6.48374 6.68673 6.75593 23.48499 23.63049 23.85324 23.86419 23.89275 23.91389 23.92448 23.93879 23.96595 23.98039 23.98395 24.01140 24.12793 35.38642 35.40911 35.63254 35.68501 49.88620 49.89649 49.97619 49.98516 66.73969 66.76300 66.82935 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 F F F O O O O N N N N 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 H H H -0.138160 -0.076435 -0.093519 -0.083027 -0.039480 -0.050766 -0.056275 0.762159 -0.133521 -0.214405 -0.401046 0.029119 -0.611458 -0.168867 -0.068773 -0.049169 -0.409138 -0.261552 -0.088291 -0.456362 -0.646563 -0.650012 -0.624581 1.321299 0.187267 0.207478 0.202507 0.185930 0.181722 0.165302 0.162071 0.156329 0.201353 0.154401 0.151355 0.151131 0.148010 0.154985 0.148079 0.318862 0.332042 -0.00000 1.50958258e-01 -1.36814121e+00 2.06858657e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3837 -3.4775 0.5258 3.5379 -132.2287 -161.3016 -147.6525 5.9318 -1.7885 12.4712 14.8322 -14.2406 -0.5916 5.9318 -1.7885 12.4712 2.8331 -41.3604 -5.2832 -60.8135 -34.7531 11.2311 -23.7753 5.1991 5.3384 29.1124 -5864.3503 -3251.6880 -1370.0515 79.6221 -20.4025 63.0340 70.8345 9.1847 -2.2837 -1383.0837 -1224.0082 -759.2210 -14.9856 -2.5339 -8.6754 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1325.3110926 5.763E-9 1.265E-5 11.4075354,-11.3928519,-0.0146835,3.3057059,-0.6893019,9.0976643 C01 [X(C13H17F3N4O4)] 0.0851295 -1.378261 0.1747539 0.000009201 -0.000017035 0.000005853 0.000010529 0.000011824 0.000012043 -0.000003494 -0.000001843 0.000003022 -0.000003623 0.000009575 -0.000010527 -0.000016539 0.000005248 -0.000018738 0.000010497 -0.000000750 -0.000003592 -0.000001402 0.000016161 0.000007823 -0.000010581 -0.000007610 0.000016966 0.000026258 -0.000042702 0.000019249 -0.000005872 -0.000011715 0.000013957 0.000012676 -0.000008142 -0.000020744 -0.000005116 -0.000009881 -0.000010683 0.000005576 -0.000005504 -0.000004044 0.000007246 0.000001943 -0.000006769 -0.000002362 -0.000001579 0.000004721 0.000002386 -0.000004195 0.000002163 -0.000030755 0.000028739 -0.000001010 0.000011015 0.000029862 0.000000777 0.000023506 0.000027975 -0.000003195 0.000033269 0.000023006 -0.000018111 -0.000012815 -0.000048259 0.000008309 -0.000004389 -0.000012684 0.000001296 -0.000003045 0.000008321 0.000002343 -0.000036171 0.000016777 -0.000022419 0.000000694 -0.000001859 0.000001776 0.000002570 0.000002925 0.000001215 0.000001435 0.000000693 -0.000006863 -0.000003540 -0.000002751 0.000001563 0.000001798 -0.000005368 0.000008966 -0.000001665 -0.000006545 0.000002583 -0.000001489 0.000007331 -0.000002807 0.000001693 0.000003205 -0.000002394 -0.000000187 0.000015579 0.000008194 -0.000000769 -0.000005295 0.000010920 0.000003660 -0.000008296 0.000006941 0.000003018 -0.000002127 0.000006680 -0.000002146 0.000001102 -0.000007089 0.000001828 0.000005868 -0.000006935 0.000000949 -0.000000449 -0.000003417 -0.000007277 -0.000007191 0.000009012 -0.000016566 -0.000004354 -0.000007036 333.1587095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9974,1.7453,-.4332;-4.1637,-.2403,-1.2997;-4.3418,.0246,.8476;-.1771,-3.3878,.7246;1.1934,-2.1246,1.8153;1.7569,2.1598,-1.5407;.324,3.4757,-.5889;2.0251,-.2113,-.0019;.3141,-2.2741,.97;.7674,2.3463,-.8304;-2.4414,-2.1012,.2684;.6766,-.0353,-.0171;2.9587,.7451,.6232;2.6426,-1.4344,-.5358;2.4257,1.4214,1.8883;3.6202,-1.1286,-1.677;-.2139,-1.117,.276;.05,1.2066,-.3009;-1.634,-1.0392,.1324;-2.1723,.266,-.1054;-1.3386,1.3431,-.2825;3.5213,2.2544,2.5563;4.2291,-2.4174,-2.2326;-3.6505,.4592,-.2483;3.831,.1482,.9003;3.3019,1.4926,-.0978;1.8606,-2.0851,-.9288;3.1514,-1.9733,.2713;1.5758,2.0709,1.6646;2.0622,.6487,2.5733;3.0838,-.5896,-2.4646;4.4177,-.4685,-1.3248;-1.7586,2.3131,-.5078;3.1414,2.7429,3.4577;4.3739,1.632,2.8463;3.8887,3.0359,1.8833;3.4557,-3.0871,-2.6229;4.9243,-2.1991,-3.0481;4.7819,-2.9602,-1.4588;-3.4395,-2.0026,.3701;-2.0461,-3.0228,.3918; Gaussian 16 GINC-DEPAZ04 ALCAMI Optimization prodiamine CONF11 octanol EM64L-G16RevC.01 117 C1[X(C13H17F3N4O4)] 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 0 333.1587095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9974,1.7453,-.4332;-4.1637,-.2403,-1.2997;-4.3418,.0246,.8476;-.1771,-3.3878,.7246;1.1934,-2.1246,1.8153;1.7569,2.1598,-1.5407;.324,3.4757,-.5889;2.0251,-.2113,-.0019;.3141,-2.2741,.97;.7674,2.3463,-.8304;-2.4414,-2.1012,.2684;.6766,-.0353,-.0171;2.9587,.7451,.6232;2.6426,-1.4344,-.5358;2.4257,1.4214,1.8883;3.6202,-1.1286,-1.677;-.2139,-1.117,.276;.05,1.2066,-.3009;-1.634,-1.0392,.1324;-2.1723,.266,-.1054;-1.3386,1.3431,-.2825;3.5213,2.2544,2.5563;4.2291,-2.4174,-2.2326;-3.6505,.4592,-.2483;3.831,.1482,.9003;3.3019,1.4926,-.0978;1.8606,-2.0851,-.9288;3.1514,-1.9733,.2713;1.5757,2.0709,1.6646;2.0622,.6487,2.5733;3.0838,-.5896,-2.4646;4.4177,-.4685,-1.3248;-1.7586,2.3131,-.5078;3.1414,2.7429,3.4577;4.3739,1.632,2.8463;3.8887,3.0359,1.8833;3.4557,-3.0871,-2.6229;4.9243,-2.1991,-3.0481;4.7819,-2.9602,-1.4588;-3.4395,-2.0026,.3701;-2.0461,-3.0228,.3918; Optimization prodiamine CONF11 octanol 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 19 19 19 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 20 20 21 22 22 22 23 23 23 24 24 24 9 9 10 10 12 13 14 17 18 19 40 41 17 18 15 25 26 16 27 28 22 29 30 23 31 32 19 21 20 21 24 33 34 35 36 37 38 39 1.3448 1.3632 1.3666 1.2418 1.2288 1.2322 1.2371 1.3599 1.4755 1.4705 1.4489 1.4471 1.341 1.0081 1.0104 1.4314 1.4197 1.5304 1.0927 1.0938 1.5335 1.0906 1.0957 1.5299 1.0927 1.0948 1.5298 1.0947 1.0935 1.4295 1.3954 1.4317 1.3735 1.4976 1.0807 1.0934 1.0948 1.0948 1.095 1.0936 1.095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 13 4 4 5 6 6 7 19 19 40 8 8 17 8 8 8 15 15 25 8 8 8 16 16 27 13 13 13 22 22 29 14 14 14 23 23 31 9 9 12 10 10 12 11 11 17 19 19 21 18 18 20 15 15 15 34 34 35 16 16 16 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 14 14 5 17 17 7 18 18 40 41 41 17 18 18 15 25 26 25 26 26 16 27 28 27 28 28 22 29 30 29 30 30 23 31 32 31 32 32 12 19 19 12 21 21 17 20 20 21 24 24 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 3 20 3 20 20 123.2501 121.3306 115.2878 121.8786 118.5185 119.5458 122.5822 119.3285 118.0285 121.928 119.948 117.664 121.1167 123.5803 115.2988 114.5977 104.9845 111.2397 108.0493 110.6179 106.8578 111.8393 109.0192 109.6729 107.9339 110.5045 107.7577 110.6184 111.3671 108.7186 108.833 110.4166 106.8218 110.8532 108.7357 110.2166 110.3988 109.5849 106.9719 118.3501 116.9737 123.8046 122.907 114.9061 121.4789 123.0152 120.8252 116.0932 120.536 120.3045 119.0526 121.938 118.1462 119.6606 110.7578 111.336 111.1367 107.8333 107.7234 107.8989 111.3181 110.8322 111.222 107.7735 107.7742 107.7586 106.7112 106.4946 113.0245 105.3578 112.2718 112.4414 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D94 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 4 4 5 5 6 6 7 7 40 40 41 41 8 8 18 18 8 8 17 17 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 13 13 13 29 29 29 30 30 30 14 14 14 31 31 31 32 32 32 9 9 12 12 10 10 12 12 11 11 17 17 19 19 24 24 19 19 19 21 21 21 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 24 24 17 18 17 18 15 25 26 15 25 26 16 27 28 16 27 28 12 19 12 19 12 21 12 21 17 20 17 20 9 19 9 19 10 21 10 21 22 29 30 22 29 30 22 29 30 23 31 32 23 31 32 23 31 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 11 20 11 20 20 33 20 33 21 24 21 24 18 33 18 33 1 2 3 1 2 3 -135.8115 43.3994 39.8222 -140.967 35.1754 153.5532 -91.2255 -140.7001 -22.3223 92.899 120.6747 1.3981 -116.3663 -63.3632 177.3602 59.5957 -148.122 42.1519 34.5733 -135.1528 29.3956 -141.0792 -153.3672 36.158 166.0361 -10.8829 -5.9988 177.0821 18.2839 -172.7442 -160.9889 7.983 11.2319 -178.9045 -169.5154 0.3482 172.9013 -65.9302 51.5007 56.2692 177.4378 -65.1314 -60.3772 60.7914 178.2222 -178.9384 -57.4009 59.5596 -59.0232 62.5142 179.4748 58.5761 -179.8865 -62.9259 179.7069 -60.316 59.9996 57.049 177.0261 -62.6582 -59.9012 60.0759 -179.6084 59.9179 179.8577 -60.2852 -60.6375 59.3023 179.1594 -178.2096 -58.2699 61.5873 -18.4789 158.5752 172.4095 -10.5364 164.8564 -9.317 -5.768 -179.9414 -178.0924 -1.8859 4.7841 -179.0094 3.0091 177.0966 -173.2444 0.8431 178.3938 -60.8305 57.7765 -5.3438 115.4319 -125.9611 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00171 0.00220 0.00269 0.00304 0.00405 0.00446 0.00489 0.00555 0.00689 0.00778 0.00848 0.01073 0.01423 0.01462 0.01639 0.01761 0.01864 0.02181 0.02734 0.03152 0.03225 0.03735 0.03791 0.03863 0.03877 0.04356 0.04440 0.04513 0.04527 0.04540 0.04543 0.04732 0.05254 0.05851 0.06975 0.07195 0.08385 0.08702 0.10469 0.10714 0.10752 0.11122 0.11458 0.11598 0.12080 0.12111 0.12285 0.12539 0.13614 0.13766 0.13923 0.14000 0.14090 0.15905 0.15931 0.17391 0.17809 0.18587 0.18738 0.19188 0.20626 0.21097 0.21909 0.22389 0.22661 0.22845 0.22920 0.23454 0.23799 0.24378 0.24550 0.26214 0.26984 0.27286 0.28243 0.28888 0.29850 0.30334 0.30479 0.31115 0.32288 0.32484 0.32713 0.32738 0.32876 0.32931 0.33059 0.33072 0.33107 0.33456 0.33809 0.33911 0.34074 0.34142 0.34187 0.34524 0.35614 0.36621 0.37134 0.39542 0.40037 0.41208 0.42697 0.46053 0.46294 0.46518 0.47480 0.50067 0.50862 0.51391 0.51944 0.55547 0.58595 0.71384 0.72030 0.74864 0.85533 Angle between quadratic step and forces= 71.32 degrees. 1 2 0.00036949 0.00000014 0.00000014 0.00000006 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 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 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 D94 2.54135 2.57612 2.58252 2.34657 2.32211 2.32861 2.33776 2.56992 2.78822 2.77892 2.73806 2.73454 2.53418 1.90507 1.90933 2.70500 2.68291 2.89211 2.06487 2.06699 2.89790 2.06094 2.07048 2.89100 2.06499 2.06886 2.89098 2.06872 2.06642 2.70132 2.63690 2.70553 2.59563 2.83000 2.04229 2.06629 2.06882 2.06887 2.06928 2.06656 2.06921 2.15112 2.11762 2.01215 2.12718 2.06854 2.08647 2.13946 2.08267 2.05999 2.12805 2.09349 2.05362 2.11388 2.15688 2.01234 2.00011 1.83232 1.94150 1.88582 1.93065 1.86502 1.95196 1.90274 1.91415 1.88380 1.92867 1.88073 1.93065 1.94372 1.89750 1.89949 1.92713 1.86439 1.93475 1.89780 1.92364 1.92682 1.91262 1.86701 2.06560 2.04158 2.16080 2.14513 2.00549 2.12021 2.14702 2.10880 2.02621 2.10375 2.09971 2.07786 2.12822 2.06204 2.08847 1.93309 1.94318 1.93970 1.88205 1.88013 1.88319 1.94287 1.93439 1.94119 1.88100 1.88101 1.88074 1.86246 1.85868 1.97265 1.83884 1.95951 1.96247 -2.37036 0.75746 0.69503 -2.46034 0.61393 2.68001 -1.59219 -2.45568 -0.38960 1.62139 2.10617 0.02440 -2.03098 -1.10590 3.09552 1.04014 -2.58522 0.73569 0.60342 -2.35886 0.51305 -2.46230 -2.67676 0.63108 2.89788 -0.18994 -0.10470 3.09067 0.31911 -3.01495 -2.80979 0.13933 0.19603 -3.12247 -2.95860 0.00608 3.01770 -1.15070 0.89886 0.98208 3.09687 -1.13676 -1.05378 1.06101 3.11056 -3.12306 -1.00184 1.03951 -1.03015 1.09108 3.13243 1.02235 -3.13961 -1.09826 3.13648 -1.05271 1.04719 0.99569 3.08969 -1.09359 -1.04547 1.04852 -3.13476 1.04577 3.13911 -1.05217 -1.05832 1.03502 3.12692 -3.11034 -1.01700 1.07490 -0.32252 2.76766 3.00911 -0.18389 2.87729 -0.16261 -0.10067 -3.14057 -3.10830 -0.03291 0.08350 -3.12430 0.05252 3.09092 -3.02369 0.01471 3.11356 -1.06169 1.00839 -0.09327 2.01467 -2.19844 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2118,1.5523,-.4328;-4.294,-.4595,-1.2494;-4.463,-.1506,.8927;-.1453,-3.3684,.8059;1.1755,-2.0167,1.8509;1.5057,2.2058,-1.613;.0225,3.4768,-.6774;1.8992,-.112,-.0208;.2958,-2.2274,1.0192;.5156,2.3636,-.8966;-2.4715,-2.1996,.3439;.544,.0009,-.0254;2.7934,.9016,.5709;2.5678,-1.3179,-.5318;2.2419,1.5834,1.8252;3.5187,-.9952,-1.6908;-.2923,-1.1133,.3034;-.1427,1.2051,-.332;-1.7158,-1.105,.1736;-2.3167,.1676,-.0895;-1.5358,1.2776,-.3017;3.3041,2.4823,2.4609;4.1815,-2.2676,-2.2219;-3.8036,.2886,-.2208;3.6953,.3528,.8526;3.0943,1.6463,-.1716;1.813,-2.0135,-.9005;3.109,-1.8127,.2823;1.3605,2.187,1.5953;1.9216,.8116,2.5325;2.95,-.5011,-2.4851;4.288,-.2904,-1.3633;-2.0027,2.2212,-.5456;2.9107,2.9747,3.3545;4.1876,1.9073,2.7564;3.628,3.2633,1.7654;3.4363,-2.9818,-2.5875;4.8577,-2.0373,-3.05;4.7666,-2.7651,-1.4414;-3.4721,-2.1449,.4541;-2.0325,-3.0986,.485; 0.3144986 0.1719087 0.1397353 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= 630 RedAO= T EigKep= 1.44D-06 NBF= 630 NBsUse= 626 1.00D-06 EigRej= 5.11D-07 NBFU= 626 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= 650 650 650 650 650 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1325.31109258319 -1325.31109258 1 1.320485557354e+03 -7.760056168718e+03 2.787713338216e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414709790 LenY= 1414281420 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 12723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.87D-14 1.00D-09 XBig12= 3.70D+02 8.96D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.87D-14 1.00D-09 XBig12= 1.17D+02 1.94D+00. 123 vectors produced by pass 2 Test12= 4.87D-14 1.00D-09 XBig12= 9.77D-01 1.12D-01. 123 vectors produced by pass 3 Test12= 4.87D-14 1.00D-09 XBig12= 4.27D-03 6.01D-03. 123 vectors produced by pass 4 Test12= 4.87D-14 1.00D-09 XBig12= 1.32D-05 2.38D-04. 106 vectors produced by pass 5 Test12= 4.87D-14 1.00D-09 XBig12= 2.31D-08 9.99D-06. 50 vectors produced by pass 6 Test12= 4.87D-14 1.00D-09 XBig12= 3.43D-11 6.21D-07. 3 vectors produced by pass 7 Test12= 4.87D-14 1.00D-09 XBig12= 4.75D-14 3.56D-08. 2 vectors produced by pass 8 Test12= 4.87D-14 1.00D-09 XBig12= 7.21D-17 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 776 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.478 22.296 356.228 -4.158 -30.409 217.656 414.629 29.582 406.065 -4.014 -28.585 249.510 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT103366S 2024-09-12T17:56:42.000 -24.73319 -24.72754 -24.72598 -19.17566 -19.17501 -19.16980 -19.16687 -14.57074 -14.56397 -14.36030 -14.35736 -10.44976 -10.28609 -10.27462 -10.25292 -10.24528 -10.22677 -10.22292 -10.20660 -10.20433 -10.16823 -10.16612 -10.15571 -10.15570 -1.33464 -1.25084 -1.24967 -1.24361 -1.24167 -1.07390 -1.06698 -0.98546 -0.97148 -0.89643 -0.84958 -0.83069 -0.79439 -0.78024 -0.74551 -0.73044 -0.71550 -0.69848 -0.67613 -0.64203 -0.62863 -0.61476 -0.61226 -0.60497 -0.59956 -0.59203 -0.57547 -0.56500 -0.55799 -0.55101 -0.54359 -0.54143 -0.53085 -0.52495 -0.50206 -0.49605 -0.49284 -0.49073 -0.47825 -0.46345 -0.45745 -0.45598 -0.45091 -0.43996 -0.43292 -0.43137 -0.41825 -0.41470 -0.41045 -0.39927 -0.38597 -0.37043 -0.36312 -0.36139 -0.35239 -0.34595 -0.34464 -0.34008 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0.39279 0.39669 0.40150 0.40673 0.40845 0.41288 0.42004 0.42210 0.42511 0.42963 0.43111 0.43448 0.44138 0.44491 0.44911 0.45485 0.45653 0.46151 0.47090 0.47826 0.48615 0.49811 0.49942 0.50319 0.50571 0.51480 0.52730 0.53085 0.53690 0.54687 0.55014 0.55914 0.56720 0.57184 0.57937 0.58986 0.60440 0.60717 0.61101 0.61827 0.62440 0.62974 0.64414 0.64830 0.65502 0.66293 0.66921 0.67111 0.67598 0.67998 0.68290 0.69109 0.69548 0.70130 0.70347 0.70707 0.71217 0.71986 0.72504 0.73019 0.73533 0.74121 0.74303 0.74865 0.75709 0.75949 0.76470 0.77268 0.78118 0.79251 0.79550 0.79714 0.80635 0.81061 0.82854 0.84569 0.85484 0.86620 0.87832 0.88355 0.89242 0.91064 0.91462 0.92510 0.93000 0.93611 0.94165 0.94695 0.95487 0.96531 0.97023 0.98143 0.98477 0.99602 1.00016 1.00615 1.01261 1.03522 1.04325 1.05720 1.06103 1.06867 1.08212 1.08224 1.08703 1.11157 1.13340 1.14716 1.15364 1.15607 1.16481 1.17222 1.18668 1.19796 1.20661 1.20955 1.21408 1.22660 1.23434 1.23966 1.24692 1.25578 1.26749 1.28042 1.28908 1.30399 1.31096 1.32004 1.32939 1.34890 1.35571 1.36413 1.38211 1.39235 1.39840 1.41114 1.41763 1.42486 1.43130 1.44333 1.45456 1.45655 1.46414 1.46884 1.47299 1.47971 1.49718 1.50102 1.50722 1.51172 1.51620 1.52304 1.53473 1.54431 1.55047 1.55755 1.56042 1.56924 1.57446 1.58888 1.59349 1.59588 1.60443 1.60751 1.60972 1.61651 1.62764 1.63401 1.63881 1.64992 1.65705 1.66002 1.67021 1.67863 1.69550 1.70752 1.71337 1.72135 1.72529 1.73701 1.74011 1.75301 1.75807 1.76646 1.76984 1.78045 1.79086 1.79335 1.80266 1.81301 1.81807 1.83390 1.83594 1.84670 1.85377 1.87318 1.87928 1.88879 1.90177 1.90677 1.91170 1.93540 1.93624 1.94647 1.96612 1.97078 1.98533 1.99676 2.00220 2.04397 2.04724 2.06298 2.07129 2.08971 2.10431 2.11660 2.12910 2.14057 2.14866 2.16145 2.16784 2.17530 2.18309 2.20328 2.20968 2.21389 2.23097 2.24256 2.24786 2.25350 2.28933 2.30094 2.31394 2.33207 2.34026 2.35087 2.36028 2.36943 2.37803 2.39076 2.40109 2.42527 2.43663 2.45167 2.46377 2.47277 2.47996 2.48239 2.51835 2.52825 2.53537 2.54206 2.55428 2.55995 2.56425 2.57326 2.58148 2.59114 2.59873 2.62570 2.62966 2.64146 2.64968 2.66473 2.66648 2.67831 2.68917 2.70559 2.71092 2.71622 2.72692 2.74024 2.74675 2.76845 2.77622 2.78644 2.79484 2.79532 2.81849 2.82366 2.82991 2.83624 2.84362 2.85662 2.85886 2.87307 2.88049 2.88655 2.90310 2.90842 2.91688 2.93485 2.94807 2.95557 2.96965 2.98030 2.98570 3.01096 3.02070 3.03760 3.05197 3.05528 3.09731 3.10828 3.11663 3.13274 3.15987 3.16827 3.18251 3.20574 3.23524 3.26077 3.28951 3.29975 3.32595 3.34567 3.36373 3.37379 3.40790 3.41727 3.43409 3.44882 3.51615 3.54478 3.56107 3.56817 3.63061 3.64735 3.68462 3.69894 3.72633 3.73138 3.74010 3.75302 3.75726 3.76013 3.77255 3.78221 3.79356 3.80316 3.81153 3.81679 3.81789 3.83323 3.84259 3.84627 3.87101 3.88799 3.89049 3.91031 3.92302 3.93801 3.95059 3.96141 4.05466 4.10056 4.11284 4.13726 4.14941 4.16625 4.17469 4.19666 4.29006 4.30509 4.51452 4.53925 4.63460 4.72219 4.75570 4.77249 4.81327 4.86217 4.88263 4.93692 5.02182 5.06168 5.07231 5.08503 5.10060 5.11078 5.12669 5.15575 5.22840 5.23483 5.70712 5.73549 6.23122 6.23899 6.30487 6.35192 6.35823 6.37933 6.40002 6.43131 6.48374 6.68673 6.75593 23.48499 23.63049 23.85324 23.86419 23.89275 23.91389 23.92448 23.93879 23.96595 23.98039 23.98395 24.01140 24.12793 35.38642 35.40911 35.63254 35.68501 49.88620 49.89649 49.97619 49.98516 66.73969 66.76300 66.82935 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 F F F O O O O N N N N 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 H H H -0.138160 -0.076435 -0.093519 -0.083027 -0.039480 -0.050767 -0.056275 0.762159 -0.133521 -0.214405 -0.401046 0.029119 -0.611458 -0.168867 -0.068773 -0.049169 -0.409138 -0.261552 -0.088291 -0.456362 -0.646563 -0.650012 -0.624581 1.321298 0.187267 0.207478 0.202507 0.185930 0.181722 0.165302 0.162071 0.156329 0.201353 0.154401 0.151355 0.151131 0.148010 0.154985 0.148079 0.318862 0.332042 -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 F F F O O O O N N N N C C C C C C C C C C C C C -0.138160 -0.076435 -0.093519 -0.083027 -0.039480 -0.050767 -0.056275 0.762159 -0.133521 -0.214405 0.249857 0.029119 -0.216713 0.219571 0.278251 0.269230 -0.409138 -0.261552 -0.088291 -0.456362 -0.445211 -0.193125 -0.173506 1.321298 0.00000 1.50956907e-01 -1.36814035e+00 2.06859251e-01 3.68477934e+02 2.22961127e+01 3.56227964e+02 -4.15774536e+00 -3.04088953e+01 2.17655643e+02 -10.4920 -8.1415 -0.0007 0.0006 0.0008 5.6181 28.5289 41.5382 49.9757 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2278 41.2992 49.9510 54.6221 63.4462 73.8560 81.9423 88.7924 92.0065 108.5003 114.9793 136.8016 144.4363 181.6650 215.5414 234.6785 239.4713 244.5628 248.2797 260.2196 274.4744 297.2601 312.2115 329.7885 343.4037 365.4591 374.4314 389.9412 401.5308 410.2946 434.3010 445.7552 482.6657 520.8207 541.0768 549.4965 556.7433 595.0908 653.1643 673.5072 708.0364 720.3020 745.8025 751.6982 765.6135 772.6573 775.7393 786.5660 803.1551 870.8288 892.2094 901.7349 909.3033 927.7502 933.9534 956.0218 972.7218 1030.4494 1041.9122 1045.0909 1061.7388 1089.1419 1099.4539 1120.4780 1131.2956 1140.5165 1149.2355 1185.9589 1218.2135 1272.3152 1278.7445 1283.5396 1287.1774 1306.3467 1317.6691 1340.6843 1343.8289 1347.9176 1354.6556 1370.8675 1385.2441 1409.0343 1410.6949 1417.0734 1422.9553 1462.9009 1472.4492 1476.5902 1481.4904 1486.2693 1486.6650 1487.1948 1489.0141 1500.7142 1503.1940 1519.9064 1540.5650 1577.3475 1629.2640 1643.0310 3016.3712 3018.0600 3021.7409 3032.7209 3035.9056 3041.4362 3061.9800 3064.0758 3075.8512 3082.1710 3086.3669 3088.0027 3095.0852 3105.6151 3228.0906 3554.5818 3675.4466 7.2680 5.4449 4.5645 5.8239 4.0840 5.3710 3.8507 4.4631 2.3850 3.6725 2.5390 5.8557 9.4259 6.7628 5.0270 1.5464 4.4550 4.9612 1.7599 2.1444 2.3829 4.4955 5.1449 7.1363 3.7795 1.3198 5.1702 4.8219 5.9827 5.0643 5.5505 6.0163 4.1519 4.8149 3.5156 2.1621 7.2163 3.2627 7.1768 8.1482 6.4392 8.7125 7.7027 8.5696 2.2661 1.7766 1.1216 9.0693 8.9247 8.2033 1.9083 1.3602 1.5144 1.7486 4.2732 1.5167 3.5557 8.0204 2.9729 2.9812 2.3242 9.0126 2.3798 2.5369 2.9086 2.3291 2.3141 2.3795 2.7803 3.8590 2.8115 1.9724 1.8320 2.6384 2.1052 1.1360 1.1658 1.3709 2.1022 2.7179 2.8571 1.2940 1.2508 1.7939 1.3713 2.9214 2.5097 1.0732 1.0741 1.1174 1.1902 1.0619 2.6432 1.1937 1.1003 1.7461 4.0077 5.7996 4.4014 1.3832 1.0371 1.0359 1.0636 1.0638 1.0611 1.0619 1.1005 1.0974 1.1022 1.1024 1.1011 1.1014 1.1034 1.1009 1.0918 1.0487 1.1045 0.0034 0.0055 0.0067 0.0102 0.0097 0.0173 0.0152 0.0207 0.0119 0.0255 0.0198 0.0646 0.1159 0.1315 0.1376 0.0502 0.1505 0.1748 0.0639 0.0856 0.1058 0.2340 0.2955 0.4573 0.2626 0.1039 0.4271 0.4320 0.5683 0.5023 0.6168 0.7043 0.5699 0.7695 0.6064 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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) 0 1-A -1325.3110926 3.986E-9 1.265E-5 0.311542 0.3353402 -1324.9757524 -1324.9748082 -1325.0536547 11.4075295,-11.3928417,-0.0146879,3.305703,-0.6892979,9.0976663 C01 [X(C13H17F3N4O4)] 0.0851282 -1.3782601 0.1747545 -0.7166773 0.3040986 -0.0589107 0.3707516 -1.0292868 0.1013299 -0.0773449 0.106792 -0.3555212 -1.0245991 -0.1691857 -0.3073094 -0.2724222 -0.5322285 -0.2906084 -0.4511446 -0.2845432 -0.8299299 -1.119778 -0.1218969 0.3629204 -0.1746918 -0.4350541 0.1833133 0.4546431 0.1738721 -0.8447992 -0.6029834 -0.4797767 -0.106167 -0.43028 -1.8523753 -0.0389428 -0.205345 0.015453 -0.5521894 -0.9879994 0.2427952 -0.7708426 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-0.000016570 -0.000004347 -0.000007036 333.1587095999998 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Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C13H17F3N4O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.1587095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9974,1.7453,-.4332;-4.1637,-.2403,-1.2997;-4.3418,.0246,.8476;-.1771,-3.3878,.7246;1.1934,-2.1246,1.8153;1.7569,2.1598,-1.5407;.324,3.4757,-.5889;2.0251,-.2113,-.0019;.3141,-2.2741,.97;.7674,2.3463,-.8304;-2.4414,-2.1012,.2684;.6766,-.0353,-.0171;2.9587,.7451,.6232;2.6426,-1.4344,-.5358;2.4257,1.4214,1.8883;3.6202,-1.1286,-1.677;-.2139,-1.117,.276;.05,1.2066,-.3009;-1.634,-1.0392,.1324;-2.1723,.266,-.1054;-1.3386,1.3431,-.2825;3.5213,2.2544,2.5563;4.2291,-2.4174,-2.2326;-3.6505,.4592,-.2483;3.831,.1482,.9003;3.3019,1.4926,-.0978;1.8606,-2.0851,-.9288;3.1514,-1.9733,.2713;1.5757,2.0709,1.6646;2.0622,.6487,2.5733;3.0838,-.5896,-2.4646;4.4177,-.4685,-1.3248;-1.7586,2.3131,-.5078;3.1414,2.7429,3.4577;4.3739,1.632,2.8463;3.8887,3.0359,1.8833;3.4557,-3.0871,-2.6229;4.9243,-2.1991,-3.0481;4.7819,-2.9602,-1.4588;-3.4395,-2.0026,.3701;-2.0461,-3.0228,.3918; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction prodiamine CONF11 octanol 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 19 19 19 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 654 A 630 A 630 1000 654 91 91 2326.5888176143 41 41 41 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 -0.0502787224 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.172846 0.000000 2.172509 2.170904 0.000000 6.502630 5.467889 5.385595 0.000000 6.853925 6.477088 6.016127 2.159539 0.000000 5.874495 6.393142 6.888864 6.296683 5.471471 0.000000 4.657560 5.869751 5.978527 7.006015 6.156258 2.165785 0.000000 6.346981 6.323478 6.427591 3.932889 2.766727 2.839388 4.102688 0.000000 6.059152 5.416529 5.193843 1.241751 1.228808 5.295775 5.957377 2.850841 0.000000 4.818901 5.588094 5.857412 6.015855 5.212555 1.232246 1.237090 2.968106 4.979493 0.000000 4.208202 2.981304 2.909633 2.644002 3.950370 6.249409 6.283674 4.857417 2.848695 5.593250 0.000000 5.018986 5.011622 5.092719 3.538130 2.826663 2.882168 3.574691 1.359943 2.473474 2.518306 3.751256 0.000000 7.106615 7.442975 7.339398 5.188855 3.573880 2.851054 3.983381 1.475463 4.028599 3.078810 6.114640 2.495355 0.000000 7.362811 6.952409 7.268040 3.654443 2.846793 3.835790 5.430314 1.470542 2.897356 4.230559 5.190274 2.468135 2.488604 0.000000 6.837376 7.506324 6.988011 5.590845 3.754777 3.570799 3.843597 2.529638 4.354165 3.316119 6.222679 2.968443 1.530436 3.752219 0.000000 8.236114 7.843503 8.431862 5.029017 4.367823 3.782103 5.766148 2.488359 4.387433 4.574981 6.440016 3.551770 3.039561 1.533505 4.543249 0.000000 4.796920 4.341959 4.320812 2.315026 2.316308 4.233411 4.704253 2.431133 1.448921 3.765830 2.435312 1.431423 3.695017 2.986540 4.001281 4.302849 0.000000 4.085175 4.565785 4.690790 4.712972 4.108900 2.314996 2.303643 2.449677 3.714891 1.447055 4.180062 1.419735 3.086740 3.708399 3.237714 4.482557 2.408636 0.000000 3.695779 3.014736 2.995855 2.826564 3.464754 4.952875 4.973744 3.753963 2.453913 4.260897 1.341033 2.523730 4.951514 4.346527 5.061481 5.557745 1.429477 2.840261 0.000000 2.372067 2.376677 2.381779 4.245016 4.553239 4.591882 4.094832 4.225702 3.713579 3.673591 2.411596 2.866211 5.204606 5.124496 5.143060 6.161827 2.427650 2.421063 1.431703 0.000000 2.693232 3.394589 3.469078 4.974452 4.778821 3.439777 2.721415 3.716082 4.169464 2.396203 3.658292 2.455960 4.432287 4.860988 4.346071 5.713460 2.762060 1.395390 2.436123 1.373547 0.000000 8.107196 8.952761 8.349804 6.990559 5.014380 4.461797 4.648243 3.855210 5.771433 4.366029 7.730451 4.467334 2.516278 4.892897 1.529854 5.419926 5.524262 4.616459 6.580262 6.592057 5.701574 0.000000 9.393666 8.720643 9.429262 5.394537 5.068210 5.248016 7.258115 3.834141 5.060134 6.053333 7.130991 4.816921 4.446352 2.522358 5.913592 1.529841 5.265384 5.859179 6.470613 7.259754 6.995976 6.727553 0.000000 1.344823 1.363226 1.366609 5.273587 5.864952 5.813941 5.001169 5.720327 4.967192 4.839160 2.878297 4.361424 6.672540 6.578136 6.512309 7.577935 3.816992 3.775532 2.540921 1.497573 2.475309 7.907108 8.619775 0.000000 8.100193 8.301033 8.173911 5.347817 3.600004 3.782519 5.058585 2.050523 4.270963 4.148883 6.693493 3.290201 1.092683 2.445236 2.138330 2.883948 4.283890 4.106061 5.645003 6.088139 5.436192 2.697141 4.068824 7.575551 0.000000 7.311388 7.757811 7.840597 6.049642 4.603274 2.216851 3.611375 2.131366 4.924968 2.773016 6.784960 3.038594 1.093807 3.032132 2.172001 3.076634 4.394369 3.270837 5.552138 5.609993 4.646631 2.769998 4.550225 7.030403 1.756010 0.000000 7.016598 6.311305 6.787863 2.929625 2.824304 4.290030 5.779154 2.096949 2.456196 4.565302 4.465484 2.536593 3.409395 1.090601 4.533292 2.137989 2.586881 3.808878 3.798938 4.740206 4.733357 5.808158 2.724047 6.108029 3.495076 3.945564 0.000000 8.088793 7.679941 7.776293 3.644844 2.498123 4.723404 6.198806 2.108973 2.937503 5.055309 5.594248 3.156440 2.747767 1.095652 3.829564 2.174665 3.472481 4.478593 4.877652 5.787720 5.609364 4.819917 2.761883 7.242373 2.314779 3.488701 1.765997 0.000000 5.963783 6.860792 6.314408 5.809755 4.215552 3.211660 2.935745 2.861332 4.577401 2.637122 5.957629 2.841193 2.180590 4.273971 1.092748 5.057926 3.910663 2.634062 4.724661 4.520876 3.579732 2.147991 6.509417 5.793958 3.060577 2.533820 4.906961 4.558386 0.000000 6.852802 7.386029 6.661747 4.972490 3.003420 4.393451 4.584013 2.715278 3.764157 4.017992 5.758256 3.016294 2.148540 3.787175 1.094796 4.863287 3.684557 3.552746 4.740152 5.025258 4.494884 2.169693 6.098595 6.374350 2.485619 3.063369 4.447324 3.655179 1.756447 0.000000 7.727921 7.348793 8.153895 5.351013 4.924117 3.189641 5.259428 2.707157 4.722818 4.081192 6.346769 3.477287 3.366168 2.151394 4.839930 1.094721 4.320082 4.136634 5.404028 5.824454 5.296618 5.786982 2.169401 7.166730 3.524912 3.159857 2.468013 3.066553 5.138315 5.287478 0.000000 8.746936 8.584459 9.038265 5.816705 4.795734 3.746290 5.732062 2.746053 5.036462 4.635997 7.228501 3.986605 2.719526 2.169413 4.226592 1.093502 4.943112 4.788655 6.250748 6.741994 6.123977 4.825025 2.158164 8.192354 2.382332 2.568306 3.051046 2.532855 4.843696 4.689544 1.758699 0.000000 2.310899 3.596095 3.707721 6.043209 5.814147 3.667228 2.386485 4.576496 5.246156 2.546661 4.533758 3.418479 5.098118 5.780592 4.903482 6.491773 3.842625 2.130224 3.415128 2.126921 1.080733 6.104837 7.823331 2.661497 6.157374 5.142958 5.711300 6.564090 3.986957 5.182895 5.975176 6.822798 0.000000 8.191259 9.214005 8.378523 7.487894 5.494109 5.219343 4.984940 4.684299 6.273157 4.917464 8.050182 5.086061 3.472721 5.800626 2.172965 6.448562 6.023305 5.103411 6.940202 6.860484 6.001622 1.093432 7.758336 8.067162 3.707967 3.772441 6.647671 5.691786 2.473506 2.516487 6.795823 5.900442 6.318225 0.000000 8.991462 9.673980 9.085225 7.100085 5.028948 5.135496 5.621509 4.126332 5.937958 5.199563 8.187232 4.964712 2.780567 4.882438 2.181220 5.352479 5.933864 5.364919 7.113010 7.309651 6.519643 1.094773 6.497133 8.679989 2.506628 3.136288 5.863791 4.595974 3.068979 2.526897 5.899579 4.670318 7.022903 1.768422 0.000000 8.319967 9.257794 8.825008 7.690093 5.822393 4.127509 4.360281 4.191833 6.465893 4.193145 8.310735 4.833336 2.775059 5.233427 2.178748 5.485580 6.054834 4.780490 7.083219 6.954345 5.906018 1.094798 6.840704 8.247533 3.051035 2.578999 6.184308 5.313618 2.515697 3.083988 5.718129 4.780503 6.175061 1.767206 1.770265 0.000000 9.148518 8.240790 9.084478 4.949042 5.073670 5.620290 7.550856 4.145689 4.841504 6.321593 6.641363 4.881279 5.046709 2.783619 6.460560 2.181170 5.074531 5.952032 6.139289 7.018261 6.934673 7.440443 1.095018 8.289347 4.797991 5.231932 2.533505 3.115989 6.965728 6.549704 2.529967 3.076922 7.798994 8.429852 7.281787 7.614802 0.000000 10.099067 9.459641 10.294671 6.455198 6.130042 5.595049 7.707991 4.651427 6.115944 6.546640 8.078482 5.648973 5.099904 3.478816 6.612016 2.174000 6.214567 6.550132 7.380489 8.068305 7.708363 7.294570 1.093578 9.403811 4.721670 4.996405 3.727021 3.769899 7.187065 6.921059 2.513599 2.494206 8.454143 8.362278 7.051445 7.266117 1.768066 0.000000 10.013494 9.351356 9.872726 5.435236 4.929071 5.947493 7.877246 4.156863 5.131463 6.683643 7.476502 5.242808 4.624672 2.785072 5.996166 2.179938 5.600471 6.410515 6.883794 7.784722 7.573860 6.700943 1.094977 9.179522 4.016415 4.885688 3.095365 2.574097 6.734006 6.056319 3.084629 2.521751 8.455189 7.706478 6.307786 6.922540 1.769203 1.767864 0.000000 3.873377 2.533408 2.269704 3.562062 4.854658 6.926721 6.715311 5.762733 3.810960 6.168653 1.008121 4.578549 6.967886 6.175453 6.959129 7.402314 3.346345 4.788091 2.060246 2.641647 4.004174 8.447162 8.108903 2.547014 7.600538 7.608059 5.457555 6.591707 6.589526 6.492527 7.251546 8.183018 4.713958 8.681130 8.966120 9.021033 7.594640 9.037454 8.476711 0.000000 5.217573 3.884282 3.842482 1.933224 3.650723 6.712482 6.986430 4.963315 2.542770 6.183647 1.010372 4.062769 6.268904 5.036658 6.479819 6.322604 2.646289 4.770923 2.042556 3.328578 4.474006 7.970604 6.828813 3.886936 6.697388 7.016444 4.229131 5.303774 6.378385 5.926018 6.355692 7.159052 5.418864 8.339929 8.301111 8.611335 6.273967 7.816496 7.074686 1.727131 0.000000 C13H17F3N4O4 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 0 333.1587095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2118,1.5523,-.4328;-4.294,-.4595,-1.2494;-4.463,-.1506,.8927;-.1453,-3.3684,.8059;1.1755,-2.0167,1.8509;1.5057,2.2058,-1.613;.0225,3.4768,-.6774;1.8992,-.112,-.0208;.2958,-2.2274,1.0192;.5156,2.3636,-.8966;-2.4715,-2.1996,.3439;.544,.0009,-.0254;2.7934,.9016,.5709;2.5678,-1.3179,-.5318;2.2419,1.5834,1.8252;3.5187,-.9952,-1.6908;-.2923,-1.1133,.3034;-.1427,1.2051,-.332;-1.7158,-1.105,.1736;-2.3167,.1676,-.0895;-1.5358,1.2776,-.3017;3.3041,2.4823,2.4609;4.1815,-2.2676,-2.2219;-3.8036,.2886,-.2208;3.6953,.3528,.8526;3.0943,1.6463,-.1716;1.813,-2.0135,-.9005;3.109,-1.8127,.2823;1.3605,2.187,1.5953;1.9216,.8116,2.5325;2.95,-.5011,-2.4851;4.288,-.2904,-1.3633;-2.0027,2.2212,-.5456;2.9107,2.9747,3.3545;4.1876,1.9073,2.7564;3.628,3.2633,1.7654;3.4363,-2.9818,-2.5875;4.8577,-2.0373,-3.05;4.7666,-2.7651,-1.4414;-3.4721,-2.1449,.4541;-2.0325,-3.0986,.485; 0.3144986 0.1719087 0.1397353 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= 630 RedAO= T EigKep= 1.44D-06 NBF= 630 NBsUse= 626 1.00D-06 EigRej= 5.11D-07 NBFU= 626 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= 650 650 650 650 650 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1325.31109258305 -1325.31109258315 -0.000000000099 -1325.31109258298 0.000000000166 -1325.31109258 3 1.320485558115e+03 -7.760056169152e+03 2.787713337889e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414709790 LenY= 1414281420 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. PT1755S 2024-09-12T18:00:27.000 -24.73319 -24.72754 -24.72598 -19.17566 -19.17501 -19.16980 -19.16687 -14.57074 -14.56397 -14.36030 -14.35736 -10.44976 -10.28609 -10.27462 -10.25292 -10.24528 -10.22677 -10.22292 -10.20660 -10.20433 -10.16823 -10.16612 -10.15571 -10.15570 -1.33464 -1.25084 -1.24967 -1.24361 -1.24167 -1.07390 -1.06698 -0.98546 -0.97148 -0.89643 -0.84958 -0.83069 -0.79439 -0.78024 -0.74551 -0.73044 -0.71550 -0.69848 -0.67613 -0.64203 -0.62863 -0.61476 -0.61226 -0.60497 -0.59956 -0.59203 -0.57547 -0.56500 -0.55799 -0.55101 -0.54359 -0.54143 -0.53085 -0.52495 -0.50206 -0.49605 -0.49284 -0.49073 -0.47825 -0.46345 -0.45745 -0.45598 -0.45091 -0.43996 -0.43292 -0.43137 -0.41825 -0.41470 -0.41045 -0.39927 -0.38597 -0.37043 -0.36312 -0.36139 -0.35239 -0.34595 -0.34464 -0.34008 -0.33700 -0.33678 -0.33209 -0.32617 -0.32384 -0.31064 -0.30325 -0.25577 -0.23309 -0.11096 -0.10350 -0.04414 -0.02704 0.00231 0.01239 0.01816 0.02408 0.02991 0.03267 0.03691 0.04089 0.04503 0.05405 0.05727 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0.52730 0.53085 0.53690 0.54687 0.55014 0.55914 0.56720 0.57184 0.57937 0.58986 0.60440 0.60717 0.61101 0.61827 0.62440 0.62974 0.64414 0.64830 0.65502 0.66293 0.66921 0.67111 0.67598 0.67998 0.68290 0.69109 0.69548 0.70130 0.70347 0.70707 0.71217 0.71986 0.72504 0.73019 0.73533 0.74121 0.74303 0.74865 0.75709 0.75949 0.76470 0.77268 0.78118 0.79251 0.79550 0.79714 0.80635 0.81061 0.82854 0.84569 0.85484 0.86620 0.87832 0.88355 0.89242 0.91064 0.91462 0.92510 0.93000 0.93611 0.94165 0.94695 0.95487 0.96531 0.97023 0.98143 0.98477 0.99602 1.00016 1.00615 1.01261 1.03522 1.04325 1.05720 1.06103 1.06867 1.08212 1.08224 1.08703 1.11157 1.13340 1.14716 1.15364 1.15607 1.16481 1.17222 1.18668 1.19796 1.20661 1.20955 1.21408 1.22660 1.23434 1.23966 1.24692 1.25578 1.26749 1.28042 1.28908 1.30399 1.31096 1.32004 1.32939 1.34890 1.35571 1.36413 1.38211 1.39235 1.39840 1.41114 1.41763 1.42486 1.43130 1.44333 1.45456 1.45655 1.46414 1.46884 1.47299 1.47971 1.49718 1.50102 1.50722 1.51172 1.51620 1.52304 1.53473 1.54431 1.55047 1.55755 1.56042 1.56924 1.57446 1.58888 1.59349 1.59588 1.60443 1.60751 1.60972 1.61651 1.62764 1.63401 1.63881 1.64992 1.65705 1.66002 1.67021 1.67863 1.69550 1.70752 1.71337 1.72135 1.72529 1.73701 1.74011 1.75301 1.75807 1.76646 1.76984 1.78045 1.79086 1.79335 1.80266 1.81301 1.81807 1.83390 1.83594 1.84670 1.85377 1.87318 1.87928 1.88879 1.90177 1.90677 1.91170 1.93540 1.93624 1.94647 1.96612 1.97078 1.98533 1.99676 2.00220 2.04397 2.04724 2.06298 2.07129 2.08971 2.10431 2.11660 2.12910 2.14057 2.14866 2.16145 2.16784 2.17530 2.18309 2.20328 2.20968 2.21389 2.23097 2.24256 2.24786 2.25350 2.28933 2.30094 2.31394 2.33207 2.34026 2.35087 2.36028 2.36943 2.37803 2.39076 2.40109 2.42527 2.43663 2.45167 2.46377 2.47277 2.47996 2.48239 2.51835 2.52825 2.53537 2.54206 2.55428 2.55995 2.56425 2.57326 2.58148 2.59114 2.59873 2.62570 2.62966 2.64146 2.64968 2.66473 2.66648 2.67831 2.68917 2.70559 2.71092 2.71622 2.72692 2.74024 2.74675 2.76845 2.77622 2.78644 2.79484 2.79532 2.81849 2.82366 2.82991 2.83624 2.84362 2.85662 2.85886 2.87307 2.88049 2.88655 2.90310 2.90842 2.91688 2.93485 2.94807 2.95557 2.96965 2.98030 2.98570 3.01096 3.02070 3.03760 3.05197 3.05528 3.09731 3.10828 3.11663 3.13274 3.15987 3.16827 3.18251 3.20574 3.23524 3.26077 3.28951 3.29975 3.32595 3.34567 3.36373 3.37379 3.40790 3.41727 3.43409 3.44882 3.51615 3.54478 3.56107 3.56817 3.63061 3.64735 3.68462 3.69894 3.72633 3.73138 3.74010 3.75302 3.75726 3.76013 3.77255 3.78221 3.79356 3.80316 3.81153 3.81679 3.81789 3.83323 3.84259 3.84627 3.87101 3.88799 3.89049 3.91031 3.92302 3.93801 3.95059 3.96141 4.05466 4.10056 4.11284 4.13726 4.14941 4.16625 4.17469 4.19666 4.29006 4.30509 4.51452 4.53925 4.63460 4.72219 4.75570 4.77249 4.81327 4.86217 4.88263 4.93692 5.02182 5.06168 5.07231 5.08503 5.10060 5.11078 5.12669 5.15575 5.22840 5.23483 5.70712 5.73549 6.23122 6.23899 6.30487 6.35192 6.35823 6.37933 6.40002 6.43131 6.48374 6.68673 6.75593 23.48499 23.63049 23.85324 23.86419 23.89275 23.91389 23.92448 23.93879 23.96595 23.98039 23.98395 24.01140 24.12793 35.38642 35.40911 35.63254 35.68501 49.88620 49.89649 49.97619 49.98516 66.73969 66.76300 66.82935 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 F F F O O O O N N N N 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 H H H -0.138160 -0.076435 -0.093519 -0.083027 -0.039480 -0.050766 -0.056275 0.762159 -0.133521 -0.214405 -0.401046 0.029119 -0.611458 -0.168867 -0.068773 -0.049169 -0.409138 -0.261552 -0.088291 -0.456362 -0.646563 -0.650012 -0.624581 1.321299 0.187267 0.207478 0.202507 0.185930 0.181722 0.165302 0.162071 0.156329 0.201353 0.154401 0.151355 0.151131 0.148010 0.154985 0.148079 0.318862 0.332042 -0.00000 0.3837 -3.4775 0.5258 3.5379 -132.2287 -161.3016 -147.6525 5.9318 -1.7885 12.4712 14.8322 -14.2406 -0.5916 5.9318 -1.7885 12.4712 2.8331 -41.3604 -5.2832 -60.8135 -34.7532 11.2311 -23.7753 5.1991 5.3384 29.1124 -5864.3504 -3251.6880 -1370.0515 79.6221 -20.4025 63.0340 70.8345 9.1847 -2.2837 -1383.0837 -1224.0082 -759.2210 -14.9856 -2.5339 -8.6754 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 ALCAMI 2024-09-12T00:00:00.000 0 Wavefunction prodiamine CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1325.3110926 RMSD=4.371e-10 Dipole=0.0851291,-1.3782608,0.174754 Quadrupole=11.4075338,-11.3928493,-0.0146845,3.3057053,-0.6893008,9.0976646 PG=C01 [X(C13H17F3N4O4)] 0 -3.9973844759 1.7452913892 -0.4332416856 0 -4.1637222784 -0.2403471999 -1.2997459962 0 -4.3417742499 0.0246113699 0.8475586396 0 -0.1770699144 -3.3878275082 0.7245512766 0 1.1933937 -2.1246151588 1.8152999653 0 1.756858791 2.1598422577 -1.5407285291 0 0.323993304 3.4757060039 -0.5888764999 0 2.0250690721 -0.211279075 -0.0019070171 0 0.3140862026 -2.2740760182 0.9700491726 0 0.7673619284 2.3463370173 -0.8304153469 0 -2.4414237607 -2.101224236 0.2683736021 0 0.6766458861 -0.0352967761 -0.0171147132 0 2.9587304615 0.7450514945 0.6231518891 0 2.6426365116 -1.4344250088 -0.535777616 0 2.425650632 1.4214481481 1.8882796434 0 3.6201861612 -1.1285815873 -1.6770455941 0 -0.2138828806 -1.1169749931 0.2759759131 0 0.0499577287 1.2066155926 -0.3009493432 0 -1.6340005263 -1.0391766424 0.1323902659 0 -2.1723196772 0.2659878798 -0.1053707204 0 -1.3386187225 1.3431066287 -0.2825436869 0 3.5212669742 2.2544198217 2.5562885349 0 4.229132241 -2.4173708819 -2.232580773 0 -3.650482648 0.4592135248 -0.2482776652 0 3.8310323486 0.1481847422 0.9002728564 0 3.3019327888 1.4925804612 -0.0978372114 0 1.8605636751 -2.0850523027 -0.9287869359 0 3.1513599773 -1.9732724931 0.2712527828 0 1.5757503533 2.07085454 1.6645859949 0 2.0622199258 0.6486613829 2.573332055 0 3.0837548699 -0.5896425614 -2.4645736193 0 4.4176679724 -0.4684972537 -1.3248265265 0 -1.7585689314 2.3130878576 -0.5078467027 0 3.1413607456 2.7429352092 3.4577412837 0 4.3738958403 1.6319549489 2.8462712171 0 3.8886504081 3.0359291986 1.8833426293 0 3.4557168438 -3.0871034803 -2.6229023445 0 4.9242710023 -2.1990539314 -3.0480766439 0 4.7819448601 -2.9601990687 -1.4588171124 0 -3.4395410243 -2.0025839614 0.3700558791 0 -2.0461305108 -3.0228370032 0.3917626377 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C13H17F3N4O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.1587095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9974,1.7453,-.4332;-4.1637,-.2403,-1.2997;-4.3418,.0246,.8476;-.1771,-3.3878,.7246;1.1934,-2.1246,1.8153;1.7569,2.1598,-1.5407;.324,3.4757,-.5889;2.0251,-.2113,-.0019;.3141,-2.2741,.97;.7674,2.3463,-.8304;-2.4414,-2.1012,.2684;.6766,-.0353,-.0171;2.9587,.7451,.6232;2.6426,-1.4344,-.5358;2.4257,1.4214,1.8883;3.6202,-1.1286,-1.677;-.2139,-1.117,.276;.05,1.2066,-.3009;-1.634,-1.0392,.1324;-2.1723,.266,-.1054;-1.3386,1.3431,-.2825;3.5213,2.2544,2.5563;4.2291,-2.4174,-2.2326;-3.6505,.4592,-.2483;3.831,.1482,.9003;3.3019,1.4926,-.0978;1.8606,-2.0851,-.9288;3.1514,-1.9733,.2713;1.5757,2.0709,1.6646;2.0622,.6487,2.5733;3.0838,-.5896,-2.4646;4.4177,-.4685,-1.3248;-1.7586,2.3131,-.5078;3.1414,2.7429,3.4577;4.3739,1.632,2.8463;3.8887,3.0359,1.8833;3.4557,-3.0871,-2.6229;4.9243,-2.1991,-3.0481;4.7819,-2.9602,-1.4588;-3.4395,-2.0026,.3701;-2.0461,-3.0228,.3918; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 prodiamine CONF11 octanol 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 19 19 19 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 654 A 630 A 630 1000 654 91 91 2326.5888176143 41 41 41 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 -0.0502787224 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.172846 0.000000 2.172509 2.170904 0.000000 6.502630 5.467889 5.385595 0.000000 6.853925 6.477088 6.016127 2.159539 0.000000 5.874495 6.393142 6.888864 6.296683 5.471471 0.000000 4.657560 5.869751 5.978527 7.006015 6.156258 2.165785 0.000000 6.346981 6.323478 6.427591 3.932889 2.766727 2.839388 4.102688 0.000000 6.059152 5.416529 5.193843 1.241751 1.228808 5.295775 5.957377 2.850841 0.000000 4.818901 5.588094 5.857412 6.015855 5.212555 1.232246 1.237090 2.968106 4.979493 0.000000 4.208202 2.981304 2.909633 2.644002 3.950370 6.249409 6.283674 4.857417 2.848695 5.593250 0.000000 5.018986 5.011622 5.092719 3.538130 2.826663 2.882168 3.574691 1.359943 2.473474 2.518306 3.751256 0.000000 7.106615 7.442975 7.339398 5.188855 3.573880 2.851054 3.983381 1.475463 4.028599 3.078810 6.114640 2.495355 0.000000 7.362811 6.952409 7.268040 3.654443 2.846793 3.835790 5.430314 1.470542 2.897356 4.230559 5.190274 2.468135 2.488604 0.000000 6.837376 7.506324 6.988011 5.590845 3.754777 3.570799 3.843597 2.529638 4.354165 3.316119 6.222679 2.968443 1.530436 3.752219 0.000000 8.236114 7.843503 8.431862 5.029017 4.367823 3.782103 5.766148 2.488359 4.387433 4.574981 6.440016 3.551770 3.039561 1.533505 4.543249 0.000000 4.796920 4.341959 4.320812 2.315026 2.316308 4.233411 4.704253 2.431133 1.448921 3.765830 2.435312 1.431423 3.695017 2.986540 4.001281 4.302849 0.000000 4.085175 4.565785 4.690790 4.712972 4.108900 2.314996 2.303643 2.449677 3.714891 1.447055 4.180062 1.419735 3.086740 3.708399 3.237714 4.482557 2.408636 0.000000 3.695779 3.014736 2.995855 2.826564 3.464754 4.952875 4.973744 3.753963 2.453913 4.260897 1.341033 2.523730 4.951514 4.346527 5.061481 5.557745 1.429477 2.840261 0.000000 2.372067 2.376677 2.381779 4.245016 4.553239 4.591882 4.094832 4.225702 3.713579 3.673591 2.411596 2.866211 5.204606 5.124496 5.143060 6.161827 2.427650 2.421063 1.431703 0.000000 2.693232 3.394589 3.469078 4.974452 4.778821 3.439777 2.721415 3.716082 4.169464 2.396203 3.658292 2.455960 4.432287 4.860988 4.346071 5.713460 2.762060 1.395390 2.436123 1.373547 0.000000 8.107196 8.952761 8.349804 6.990559 5.014380 4.461797 4.648243 3.855210 5.771433 4.366029 7.730451 4.467334 2.516278 4.892897 1.529854 5.419926 5.524262 4.616459 6.580262 6.592057 5.701574 0.000000 9.393666 8.720643 9.429262 5.394537 5.068210 5.248016 7.258115 3.834141 5.060134 6.053333 7.130991 4.816921 4.446352 2.522358 5.913592 1.529841 5.265384 5.859179 6.470613 7.259754 6.995976 6.727553 0.000000 1.344823 1.363226 1.366609 5.273587 5.864952 5.813941 5.001169 5.720327 4.967192 4.839160 2.878297 4.361424 6.672540 6.578136 6.512309 7.577935 3.816992 3.775532 2.540921 1.497573 2.475309 7.907108 8.619775 0.000000 8.100193 8.301033 8.173911 5.347817 3.600004 3.782519 5.058585 2.050523 4.270963 4.148883 6.693493 3.290201 1.092683 2.445236 2.138330 2.883948 4.283890 4.106061 5.645003 6.088139 5.436192 2.697141 4.068824 7.575551 0.000000 7.311388 7.757811 7.840597 6.049642 4.603274 2.216851 3.611375 2.131366 4.924968 2.773016 6.784960 3.038594 1.093807 3.032132 2.172001 3.076634 4.394369 3.270837 5.552138 5.609993 4.646631 2.769998 4.550225 7.030403 1.756010 0.000000 7.016598 6.311305 6.787863 2.929625 2.824304 4.290030 5.779154 2.096949 2.456196 4.565302 4.465484 2.536593 3.409395 1.090601 4.533292 2.137989 2.586881 3.808878 3.798938 4.740206 4.733357 5.808158 2.724047 6.108029 3.495076 3.945564 0.000000 8.088793 7.679941 7.776293 3.644844 2.498123 4.723404 6.198806 2.108973 2.937503 5.055309 5.594248 3.156440 2.747767 1.095652 3.829564 2.174665 3.472481 4.478593 4.877652 5.787720 5.609364 4.819917 2.761883 7.242373 2.314779 3.488701 1.765997 0.000000 5.963783 6.860792 6.314408 5.809755 4.215552 3.211660 2.935745 2.861332 4.577401 2.637122 5.957629 2.841193 2.180590 4.273971 1.092748 5.057926 3.910663 2.634062 4.724661 4.520876 3.579732 2.147991 6.509417 5.793958 3.060577 2.533820 4.906961 4.558386 0.000000 6.852802 7.386029 6.661747 4.972490 3.003420 4.393451 4.584013 2.715278 3.764157 4.017992 5.758256 3.016294 2.148540 3.787175 1.094796 4.863287 3.684557 3.552746 4.740152 5.025258 4.494884 2.169693 6.098595 6.374350 2.485619 3.063369 4.447324 3.655179 1.756447 0.000000 7.727921 7.348793 8.153895 5.351013 4.924117 3.189641 5.259428 2.707157 4.722818 4.081192 6.346769 3.477287 3.366168 2.151394 4.839930 1.094721 4.320082 4.136634 5.404028 5.824454 5.296618 5.786982 2.169401 7.166730 3.524912 3.159857 2.468013 3.066553 5.138315 5.287478 0.000000 8.746936 8.584459 9.038265 5.816705 4.795734 3.746290 5.732062 2.746053 5.036462 4.635997 7.228501 3.986605 2.719526 2.169413 4.226592 1.093502 4.943112 4.788655 6.250748 6.741994 6.123977 4.825025 2.158164 8.192354 2.382332 2.568306 3.051046 2.532855 4.843696 4.689544 1.758699 0.000000 2.310899 3.596095 3.707721 6.043209 5.814147 3.667228 2.386485 4.576496 5.246156 2.546661 4.533758 3.418479 5.098118 5.780592 4.903482 6.491773 3.842625 2.130224 3.415128 2.126921 1.080733 6.104837 7.823331 2.661497 6.157374 5.142958 5.711300 6.564090 3.986957 5.182895 5.975176 6.822798 0.000000 8.191259 9.214005 8.378523 7.487894 5.494109 5.219343 4.984940 4.684299 6.273157 4.917464 8.050182 5.086061 3.472721 5.800626 2.172965 6.448562 6.023305 5.103411 6.940202 6.860484 6.001622 1.093432 7.758336 8.067162 3.707967 3.772441 6.647671 5.691786 2.473506 2.516487 6.795823 5.900442 6.318225 0.000000 8.991462 9.673980 9.085225 7.100085 5.028948 5.135496 5.621509 4.126332 5.937958 5.199563 8.187232 4.964712 2.780567 4.882438 2.181220 5.352479 5.933864 5.364919 7.113010 7.309651 6.519643 1.094773 6.497133 8.679989 2.506628 3.136288 5.863791 4.595974 3.068979 2.526897 5.899579 4.670318 7.022903 1.768422 0.000000 8.319967 9.257794 8.825008 7.690093 5.822393 4.127509 4.360281 4.191833 6.465893 4.193145 8.310735 4.833336 2.775059 5.233427 2.178748 5.485580 6.054834 4.780490 7.083219 6.954345 5.906018 1.094798 6.840704 8.247533 3.051035 2.578999 6.184308 5.313618 2.515697 3.083988 5.718129 4.780503 6.175061 1.767206 1.770265 0.000000 9.148518 8.240790 9.084478 4.949042 5.073670 5.620290 7.550856 4.145689 4.841504 6.321593 6.641363 4.881279 5.046709 2.783619 6.460560 2.181170 5.074531 5.952032 6.139289 7.018261 6.934673 7.440443 1.095018 8.289347 4.797991 5.231932 2.533505 3.115989 6.965728 6.549704 2.529967 3.076922 7.798994 8.429852 7.281787 7.614802 0.000000 10.099067 9.459641 10.294671 6.455198 6.130042 5.595049 7.707991 4.651427 6.115944 6.546640 8.078482 5.648973 5.099904 3.478816 6.612016 2.174000 6.214567 6.550132 7.380489 8.068305 7.708363 7.294570 1.093578 9.403811 4.721670 4.996405 3.727021 3.769899 7.187065 6.921059 2.513599 2.494206 8.454143 8.362278 7.051445 7.266117 1.768066 0.000000 10.013494 9.351356 9.872726 5.435236 4.929071 5.947493 7.877246 4.156863 5.131463 6.683643 7.476502 5.242808 4.624672 2.785072 5.996166 2.179938 5.600471 6.410515 6.883794 7.784722 7.573860 6.700943 1.094977 9.179522 4.016415 4.885688 3.095365 2.574097 6.734006 6.056319 3.084629 2.521751 8.455189 7.706478 6.307786 6.922540 1.769203 1.767864 0.000000 3.873377 2.533408 2.269704 3.562062 4.854658 6.926721 6.715311 5.762733 3.810960 6.168653 1.008121 4.578549 6.967886 6.175453 6.959129 7.402314 3.346345 4.788091 2.060246 2.641647 4.004174 8.447162 8.108903 2.547014 7.600538 7.608059 5.457555 6.591707 6.589526 6.492527 7.251546 8.183018 4.713958 8.681130 8.966120 9.021033 7.594640 9.037454 8.476711 0.000000 5.217573 3.884282 3.842482 1.933224 3.650723 6.712482 6.986430 4.963315 2.542770 6.183647 1.010372 4.062769 6.268904 5.036658 6.479819 6.322604 2.646289 4.770923 2.042556 3.328578 4.474006 7.970604 6.828813 3.886936 6.697388 7.016444 4.229131 5.303774 6.378385 5.926018 6.355692 7.159052 5.418864 8.339929 8.301111 8.611335 6.273967 7.816496 7.074686 1.727131 0.000000 C13H17F3N4O4 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 0 333.1587095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2118,1.5523,-.4328;-4.294,-.4595,-1.2494;-4.463,-.1506,.8927;-.1453,-3.3684,.8059;1.1755,-2.0167,1.8509;1.5057,2.2058,-1.613;.0225,3.4768,-.6774;1.8992,-.112,-.0208;.2958,-2.2274,1.0192;.5156,2.3636,-.8966;-2.4715,-2.1996,.3439;.544,.0009,-.0254;2.7934,.9016,.5709;2.5678,-1.3179,-.5318;2.2419,1.5834,1.8252;3.5187,-.9952,-1.6908;-.2923,-1.1133,.3034;-.1427,1.2051,-.332;-1.7158,-1.105,.1736;-2.3167,.1676,-.0895;-1.5358,1.2776,-.3017;3.3041,2.4823,2.4609;4.1815,-2.2676,-2.2219;-3.8036,.2886,-.2208;3.6953,.3528,.8526;3.0943,1.6463,-.1716;1.813,-2.0135,-.9005;3.109,-1.8127,.2823;1.3605,2.187,1.5953;1.9216,.8116,2.5325;2.95,-.5011,-2.4851;4.288,-.2904,-1.3633;-2.0027,2.2212,-.5456;2.9107,2.9747,3.3545;4.1876,1.9073,2.7564;3.628,3.2633,1.7654;3.4363,-2.9818,-2.5875;4.8577,-2.0373,-3.05;4.7666,-2.7651,-1.4414;-3.4721,-2.1449,.4541;-2.0325,-3.0986,.485; 0.3144986 0.1719087 0.1397353 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= 630 RedAO= T EigKep= 1.44D-06 NBF= 630 NBsUse= 626 1.00D-06 EigRej= 5.11D-07 NBFU= 626 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= 650 650 650 650 650 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1325.31109258305 -1325.31109258315 -0.000000000097 -1325.31109258303 0.000000000118 -1325.31109258 3 1.320485558115e+03 -7.760056169152e+03 2.787713337889e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414709790 LenY= 1414281420 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 2.5795 480.65 0.0392 0.000 91 92 0.68531 91 93 -0.15620 -1325.21629821 2 Singlet-A 2.8421 436.24 0.0480 0.000 91 92 0.16127 91 93 0.67662 3 Singlet-A 3.2229 384.70 0.1184 0.000 90 92 0.68692 4 Singlet-A 3.5553 348.73 0.1581 0.000 88 93 -0.26232 90 93 0.62261 5 Singlet-A 3.8469 322.30 0.0032 0.000 82 92 0.10932 86 92 0.30117 87 92 -0.11149 89 92 0.57562 90 92 -0.10491 6 Singlet-A 4.0237 308.13 0.0598 0.000 88 92 0.13918 88 93 0.57874 89 93 0.18788 90 93 0.27734 7 Singlet-A 4.4770 276.93 0.1752 0.000 83 93 -0.10273 87 93 -0.14861 89 93 -0.17642 91 94 0.56965 91 95 -0.21574 8 Singlet-A 4.5440 272.85 0.0529 0.000 81 92 0.20760 81 93 -0.12749 82 92 -0.14076 82 93 0.17784 83 92 0.24025 83 93 0.14488 85 92 -0.13513 85 93 -0.14514 86 92 -0.16364 87 92 0.13819 87 93 0.17305 89 92 0.11424 89 93 0.28033 91 94 0.25370 9 Singlet-A 4.5728 271.14 0.0400 0.000 81 92 0.32847 82 92 -0.23498 82 93 -0.11395 83 92 0.28576 83 93 -0.15210 85 92 -0.12782 85 93 0.13677 86 92 -0.10785 87 93 -0.15222 88 92 -0.10056 89 93 -0.21880 91 94 -0.20680 10 Singlet-A 4.7561 260.68 0.0296 0.000 82 93 -0.21291 83 93 -0.19207 85 93 0.17169 87 93 -0.14836 89 93 0.32963 90 94 -0.27812 91 94 0.12809 91 95 0.33663 PT35109.400S 2024-09-12T19:14:02.000 -24.73319 -24.72754 -24.72598 -19.17566 -19.17501 -19.16980 -19.16687 -14.57074 -14.56397 -14.36030 -14.35736 -10.44976 -10.28609 -10.27462 -10.25292 -10.24528 -10.22677 -10.22292 -10.20660 -10.20433 -10.16823 -10.16612 -10.15571 -10.15570 -1.33464 -1.25084 -1.24967 -1.24361 -1.24167 -1.07390 -1.06698 -0.98546 -0.97148 -0.89643 -0.84958 -0.83069 -0.79439 -0.78024 -0.74551 -0.73044 -0.71550 -0.69848 -0.67613 -0.64203 -0.62863 -0.61476 -0.61226 -0.60497 -0.59956 -0.59203 -0.57547 -0.56500 -0.55799 -0.55101 -0.54359 -0.54143 -0.53085 -0.52495 -0.50206 -0.49605 -0.49284 -0.49073 -0.47825 -0.46345 -0.45745 -0.45598 -0.45091 -0.43996 -0.43292 -0.43137 -0.41825 -0.41470 -0.41045 -0.39927 -0.38597 -0.37043 -0.36312 -0.36139 -0.35239 -0.34595 -0.34464 -0.34008 -0.33700 -0.33678 -0.33209 -0.32617 -0.32384 -0.31064 -0.30325 -0.25577 -0.23309 -0.11096 -0.10350 -0.04414 -0.02704 0.00231 0.01239 0.01816 0.02408 0.02991 0.03267 0.03691 0.04089 0.04503 0.05405 0.05727 0.05817 0.06174 0.06320 0.06937 0.07129 0.07904 0.08206 0.08645 0.08986 0.09142 0.09516 0.10196 0.10413 0.10558 0.10701 0.11225 0.11689 0.11972 0.12140 0.12739 0.13238 0.13678 0.14057 0.14357 0.14573 0.14877 0.15170 0.15660 0.15934 0.16105 0.16518 0.16738 0.16993 0.17411 0.17635 0.18041 0.18206 0.18423 0.18669 0.19062 0.19393 0.19605 0.20024 0.20194 0.20519 0.21161 0.21219 0.21395 0.21696 0.21848 0.22372 0.22531 0.22934 0.23105 0.23518 0.24021 0.24105 0.24236 0.24677 0.24939 0.25298 0.25585 0.25691 0.26013 0.26452 0.26917 0.27036 0.27344 0.27423 0.28148 0.28408 0.28855 0.29065 0.29479 0.30009 0.30227 0.30461 0.30667 0.31141 0.31597 0.31867 0.32256 0.32961 0.33108 0.33348 0.33751 0.34025 0.34568 0.34923 0.35345 0.35690 0.35876 0.36324 0.36543 0.36831 0.37403 0.37716 0.38074 0.38488 0.39279 0.39669 0.40150 0.40673 0.40845 0.41288 0.42004 0.42210 0.42511 0.42963 0.43111 0.43448 0.44138 0.44491 0.44911 0.45485 0.45653 0.46151 0.47090 0.47826 0.48615 0.49811 0.49942 0.50319 0.50571 0.51480 0.52730 0.53085 0.53690 0.54687 0.55014 0.55914 0.56720 0.57184 0.57937 0.58986 0.60440 0.60717 0.61101 0.61827 0.62440 0.62974 0.64414 0.64830 0.65502 0.66293 0.66921 0.67111 0.67598 0.67998 0.68290 0.69109 0.69548 0.70130 0.70347 0.70707 0.71217 0.71986 0.72504 0.73019 0.73533 0.74121 0.74303 0.74865 0.75709 0.75949 0.76470 0.77268 0.78118 0.79251 0.79550 0.79714 0.80635 0.81061 0.82854 0.84569 0.85484 0.86620 0.87832 0.88355 0.89242 0.91064 0.91462 0.92510 0.93000 0.93611 0.94165 0.94695 0.95487 0.96531 0.97023 0.98143 0.98477 0.99602 1.00016 1.00615 1.01261 1.03522 1.04325 1.05720 1.06103 1.06867 1.08212 1.08224 1.08703 1.11157 1.13340 1.14716 1.15364 1.15607 1.16481 1.17222 1.18668 1.19796 1.20661 1.20955 1.21408 1.22660 1.23434 1.23966 1.24692 1.25578 1.26749 1.28042 1.28908 1.30399 1.31096 1.32004 1.32939 1.34890 1.35571 1.36413 1.38211 1.39235 1.39840 1.41114 1.41763 1.42486 1.43130 1.44333 1.45456 1.45655 1.46414 1.46884 1.47299 1.47971 1.49718 1.50102 1.50722 1.51172 1.51620 1.52304 1.53473 1.54431 1.55047 1.55755 1.56042 1.56924 1.57446 1.58888 1.59349 1.59588 1.60443 1.60751 1.60972 1.61651 1.62764 1.63401 1.63881 1.64992 1.65705 1.66002 1.67021 1.67863 1.69550 1.70752 1.71337 1.72135 1.72529 1.73701 1.74011 1.75301 1.75807 1.76646 1.76984 1.78045 1.79086 1.79335 1.80266 1.81301 1.81807 1.83390 1.83594 1.84670 1.85377 1.87318 1.87928 1.88879 1.90177 1.90677 1.91170 1.93540 1.93624 1.94647 1.96612 1.97078 1.98533 1.99676 2.00220 2.04397 2.04724 2.06298 2.07129 2.08971 2.10431 2.11660 2.12910 2.14057 2.14866 2.16145 2.16784 2.17530 2.18309 2.20328 2.20968 2.21389 2.23097 2.24256 2.24786 2.25350 2.28933 2.30094 2.31394 2.33207 2.34026 2.35087 2.36028 2.36943 2.37803 2.39076 2.40109 2.42527 2.43663 2.45167 2.46377 2.47277 2.47996 2.48239 2.51835 2.52825 2.53537 2.54206 2.55428 2.55995 2.56425 2.57326 2.58148 2.59114 2.59873 2.62570 2.62966 2.64146 2.64968 2.66473 2.66648 2.67831 2.68917 2.70559 2.71092 2.71622 2.72692 2.74024 2.74675 2.76845 2.77622 2.78644 2.79484 2.79532 2.81849 2.82366 2.82991 2.83624 2.84362 2.85662 2.85886 2.87307 2.88049 2.88655 2.90310 2.90842 2.91688 2.93485 2.94807 2.95557 2.96965 2.98030 2.98570 3.01096 3.02070 3.03760 3.05197 3.05528 3.09731 3.10828 3.11663 3.13274 3.15987 3.16827 3.18251 3.20574 3.23524 3.26077 3.28951 3.29975 3.32595 3.34567 3.36373 3.37379 3.40790 3.41727 3.43409 3.44882 3.51615 3.54478 3.56107 3.56817 3.63061 3.64735 3.68462 3.69894 3.72633 3.73138 3.74010 3.75302 3.75726 3.76013 3.77255 3.78221 3.79356 3.80316 3.81153 3.81679 3.81789 3.83323 3.84259 3.84627 3.87101 3.88799 3.89049 3.91031 3.92302 3.93801 3.95059 3.96141 4.05466 4.10056 4.11284 4.13726 4.14941 4.16625 4.17469 4.19666 4.29006 4.30509 4.51452 4.53925 4.63460 4.72219 4.75570 4.77249 4.81327 4.86217 4.88263 4.93692 5.02182 5.06168 5.07231 5.08503 5.10060 5.11078 5.12669 5.15575 5.22840 5.23483 5.70712 5.73549 6.23122 6.23899 6.30487 6.35192 6.35823 6.37933 6.40002 6.43131 6.48374 6.68673 6.75593 23.48499 23.63049 23.85324 23.86419 23.89275 23.91389 23.92448 23.93879 23.96595 23.98039 23.98395 24.01140 24.12793 35.38642 35.40911 35.63254 35.68501 49.88620 49.89649 49.97619 49.98516 66.73969 66.76300 66.82935 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 F F F O O O O N N N N 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 H H H -0.138160 -0.076435 -0.093519 -0.083027 -0.039480 -0.050766 -0.056275 0.762159 -0.133521 -0.214405 -0.401046 0.029119 -0.611458 -0.168867 -0.068773 -0.049169 -0.409138 -0.261552 -0.088291 -0.456362 -0.646563 -0.650012 -0.624581 1.321299 0.187267 0.207478 0.202507 0.185930 0.181722 0.165302 0.162071 0.156329 0.201353 0.154401 0.151355 0.151131 0.148010 0.154985 0.148079 0.318862 0.332042 -0.00000 0.3837 -3.4775 0.5258 3.5379 -132.2287 -161.3016 -147.6525 5.9318 -1.7885 12.4712 14.8322 -14.2406 -0.5916 5.9318 -1.7885 12.4712 2.8331 -41.3604 -5.2832 -60.8135 -34.7532 11.2311 -23.7753 5.1991 5.3384 29.1124 -5864.3504 -3251.6880 -1370.0515 79.6221 -20.4025 63.0340 70.8345 9.1847 -2.2837 -1383.0837 -1224.0082 -759.2210 -14.9856 -2.5339 -8.6754 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 ALCAMI 2024-09-12T00:00:00.000 0 Electronic spectrum prodiamine CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1325.3110926 RMSD=4.347e-10 PG=C01 [X(C13H17F3N4O4)] 0 -3.9973844759 1.7452913892 -0.4332416856 0 -4.1637222784 -0.2403471999 -1.2997459962 0 -4.3417742499 0.0246113699 0.8475586396 0 -0.1770699144 -3.3878275082 0.7245512766 0 1.1933937 -2.1246151588 1.8152999653 0 1.756858791 2.1598422577 -1.5407285291 0 0.323993304 3.4757060039 -0.5888764999 0 2.0250690721 -0.211279075 -0.0019070171 0 0.3140862026 -2.2740760182 0.9700491726 0 0.7673619284 2.3463370173 -0.8304153469 0 -2.4414237607 -2.101224236 0.2683736021 0 0.6766458861 -0.0352967761 -0.0171147132 0 2.9587304615 0.7450514945 0.6231518891 0 2.6426365116 -1.4344250088 -0.535777616 0 2.425650632 1.4214481481 1.8882796434 0 3.6201861612 -1.1285815873 -1.6770455941 0 -0.2138828806 -1.1169749931 0.2759759131 0 0.0499577287 1.2066155926 -0.3009493432 0 -1.6340005263 -1.0391766424 0.1323902659 0 -2.1723196772 0.2659878798 -0.1053707204 0 -1.3386187225 1.3431066287 -0.2825436869 0 3.5212669742 2.2544198217 2.5562885349 0 4.229132241 -2.4173708819 -2.232580773 0 -3.650482648 0.4592135248 -0.2482776652 0 3.8310323486 0.1481847422 0.9002728564 0 3.3019327888 1.4925804612 -0.0978372114 0 1.8605636751 -2.0850523027 -0.9287869359 0 3.1513599773 -1.9732724931 0.2712527828 0 1.5757503533 2.07085454 1.6645859949 0 2.0622199258 0.6486613829 2.573332055 0 3.0837548699 -0.5896425614 -2.4645736193 0 4.4176679724 -0.4684972537 -1.3248265265 0 -1.7585689314 2.3130878576 -0.5078467027 0 3.1413607456 2.7429352092 3.4577412837 0 4.3738958403 1.6319549489 2.8462712171 0 3.8886504081 3.0359291986 1.8833426293 0 3.4557168438 -3.0871034803 -2.6229023445 0 4.9242710023 -2.1990539314 -3.0480766439 0 4.7819448601 -2.9601990687 -1.4588171124 0 -3.4395410243 -2.0025839614 0.3700558791 0 -2.0461305108 -3.0228370032 0.3917626377 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C13H17F3N4O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.1587095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9974,1.7453,-.4332;-4.1637,-.2403,-1.2997;-4.3418,.0246,.8476;-.1771,-3.3878,.7246;1.1934,-2.1246,1.8153;1.7569,2.1598,-1.5407;.324,3.4757,-.5889;2.0251,-.2113,-.0019;.3141,-2.2741,.97;.7674,2.3463,-.8304;-2.4414,-2.1012,.2684;.6766,-.0353,-.0171;2.9587,.7451,.6232;2.6426,-1.4344,-.5358;2.4257,1.4214,1.8883;3.6202,-1.1286,-1.677;-.2139,-1.117,.276;.05,1.2066,-.3009;-1.634,-1.0392,.1324;-2.1723,.266,-.1054;-1.3386,1.3431,-.2825;3.5213,2.2544,2.5563;4.2291,-2.4174,-2.2326;-3.6505,.4592,-.2483;3.831,.1482,.9003;3.3019,1.4926,-.0978;1.8606,-2.0851,-.9288;3.1514,-1.9733,.2713;1.5757,2.0709,1.6646;2.0622,.6487,2.5733;3.0838,-.5896,-2.4646;4.4177,-.4685,-1.3248;-1.7586,2.3131,-.5078;3.1414,2.7429,3.4577;4.3739,1.632,2.8463;3.8887,3.0359,1.8833;3.4557,-3.0871,-2.6229;4.9243,-2.1991,-3.0481;4.7819,-2.9602,-1.4588;-3.4395,-2.0026,.3701;-2.0461,-3.0228,.3918; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point prodiamine CONF11 octanol 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 19 19 19 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1233 A 1089 A 1089 1579 1233 91 91 2326.5888176143 41 41 41 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 -0.0502787224 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.172846 0.000000 2.172509 2.170904 0.000000 6.502630 5.467889 5.385595 0.000000 6.853925 6.477088 6.016127 2.159539 0.000000 5.874495 6.393142 6.888864 6.296683 5.471471 0.000000 4.657560 5.869751 5.978527 7.006015 6.156258 2.165785 0.000000 6.346981 6.323478 6.427591 3.932889 2.766727 2.839388 4.102688 0.000000 6.059152 5.416529 5.193843 1.241751 1.228808 5.295775 5.957377 2.850841 0.000000 4.818901 5.588094 5.857412 6.015855 5.212555 1.232246 1.237090 2.968106 4.979493 0.000000 4.208202 2.981304 2.909633 2.644002 3.950370 6.249409 6.283674 4.857417 2.848695 5.593250 0.000000 5.018986 5.011622 5.092719 3.538130 2.826663 2.882168 3.574691 1.359943 2.473474 2.518306 3.751256 0.000000 7.106615 7.442975 7.339398 5.188855 3.573880 2.851054 3.983381 1.475463 4.028599 3.078810 6.114640 2.495355 0.000000 7.362811 6.952409 7.268040 3.654443 2.846793 3.835790 5.430314 1.470542 2.897356 4.230559 5.190274 2.468135 2.488604 0.000000 6.837376 7.506324 6.988011 5.590845 3.754777 3.570799 3.843597 2.529638 4.354165 3.316119 6.222679 2.968443 1.530436 3.752219 0.000000 8.236114 7.843503 8.431862 5.029017 4.367823 3.782103 5.766148 2.488359 4.387433 4.574981 6.440016 3.551770 3.039561 1.533505 4.543249 0.000000 4.796920 4.341959 4.320812 2.315026 2.316308 4.233411 4.704253 2.431133 1.448921 3.765830 2.435312 1.431423 3.695017 2.986540 4.001281 4.302849 0.000000 4.085175 4.565785 4.690790 4.712972 4.108900 2.314996 2.303643 2.449677 3.714891 1.447055 4.180062 1.419735 3.086740 3.708399 3.237714 4.482557 2.408636 0.000000 3.695779 3.014736 2.995855 2.826564 3.464754 4.952875 4.973744 3.753963 2.453913 4.260897 1.341033 2.523730 4.951514 4.346527 5.061481 5.557745 1.429477 2.840261 0.000000 2.372067 2.376677 2.381779 4.245016 4.553239 4.591882 4.094832 4.225702 3.713579 3.673591 2.411596 2.866211 5.204606 5.124496 5.143060 6.161827 2.427650 2.421063 1.431703 0.000000 2.693232 3.394589 3.469078 4.974452 4.778821 3.439777 2.721415 3.716082 4.169464 2.396203 3.658292 2.455960 4.432287 4.860988 4.346071 5.713460 2.762060 1.395390 2.436123 1.373547 0.000000 8.107196 8.952761 8.349804 6.990559 5.014380 4.461797 4.648243 3.855210 5.771433 4.366029 7.730451 4.467334 2.516278 4.892897 1.529854 5.419926 5.524262 4.616459 6.580262 6.592057 5.701574 0.000000 9.393666 8.720643 9.429262 5.394537 5.068210 5.248016 7.258115 3.834141 5.060134 6.053333 7.130991 4.816921 4.446352 2.522358 5.913592 1.529841 5.265384 5.859179 6.470613 7.259754 6.995976 6.727553 0.000000 1.344823 1.363226 1.366609 5.273587 5.864952 5.813941 5.001169 5.720327 4.967192 4.839160 2.878297 4.361424 6.672540 6.578136 6.512309 7.577935 3.816992 3.775532 2.540921 1.497573 2.475309 7.907108 8.619775 0.000000 8.100193 8.301033 8.173911 5.347817 3.600004 3.782519 5.058585 2.050523 4.270963 4.148883 6.693493 3.290201 1.092683 2.445236 2.138330 2.883948 4.283890 4.106061 5.645003 6.088139 5.436192 2.697141 4.068824 7.575551 0.000000 7.311388 7.757811 7.840597 6.049642 4.603274 2.216851 3.611375 2.131366 4.924968 2.773016 6.784960 3.038594 1.093807 3.032132 2.172001 3.076634 4.394369 3.270837 5.552138 5.609993 4.646631 2.769998 4.550225 7.030403 1.756010 0.000000 7.016598 6.311305 6.787863 2.929625 2.824304 4.290030 5.779154 2.096949 2.456196 4.565302 4.465484 2.536593 3.409395 1.090601 4.533292 2.137989 2.586881 3.808878 3.798938 4.740206 4.733357 5.808158 2.724047 6.108029 3.495076 3.945564 0.000000 8.088793 7.679941 7.776293 3.644844 2.498123 4.723404 6.198806 2.108973 2.937503 5.055309 5.594248 3.156440 2.747767 1.095652 3.829564 2.174665 3.472481 4.478593 4.877652 5.787720 5.609364 4.819917 2.761883 7.242373 2.314779 3.488701 1.765997 0.000000 5.963783 6.860792 6.314408 5.809755 4.215552 3.211660 2.935745 2.861332 4.577401 2.637122 5.957629 2.841193 2.180590 4.273971 1.092748 5.057926 3.910663 2.634062 4.724661 4.520876 3.579732 2.147991 6.509417 5.793958 3.060577 2.533820 4.906961 4.558386 0.000000 6.852802 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2.574097 6.734006 6.056319 3.084629 2.521751 8.455189 7.706478 6.307786 6.922540 1.769203 1.767864 0.000000 3.873377 2.533408 2.269704 3.562062 4.854658 6.926721 6.715311 5.762733 3.810960 6.168653 1.008121 4.578549 6.967886 6.175453 6.959129 7.402314 3.346345 4.788091 2.060246 2.641647 4.004174 8.447162 8.108903 2.547014 7.600538 7.608059 5.457555 6.591707 6.589526 6.492527 7.251546 8.183018 4.713958 8.681130 8.966120 9.021033 7.594640 9.037454 8.476711 0.000000 5.217573 3.884282 3.842482 1.933224 3.650723 6.712482 6.986430 4.963315 2.542770 6.183647 1.010372 4.062769 6.268904 5.036658 6.479819 6.322604 2.646289 4.770923 2.042556 3.328578 4.474006 7.970604 6.828813 3.886936 6.697388 7.016444 4.229131 5.303774 6.378385 5.926018 6.355692 7.159052 5.418864 8.339929 8.301111 8.611335 6.273967 7.816496 7.074686 1.727131 0.000000 C13H17F3N4O4 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 0 333.1587095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2118,1.5523,-.4328;-4.294,-.4595,-1.2494;-4.463,-.1506,.8927;-.1453,-3.3684,.8059;1.1755,-2.0167,1.8509;1.5057,2.2058,-1.613;.0225,3.4768,-.6774;1.8992,-.112,-.0208;.2958,-2.2274,1.0192;.5156,2.3636,-.8966;-2.4715,-2.1996,.3439;.544,.0009,-.0254;2.7934,.9016,.5709;2.5678,-1.3179,-.5318;2.2419,1.5834,1.8252;3.5187,-.9952,-1.6908;-.2923,-1.1133,.3034;-.1427,1.2051,-.332;-1.7158,-1.105,.1736;-2.3167,.1676,-.0895;-1.5358,1.2776,-.3017;3.3041,2.4823,2.4609;4.1815,-2.2676,-2.2219;-3.8036,.2886,-.2208;3.6953,.3528,.8526;3.0943,1.6463,-.1716;1.813,-2.0135,-.9005;3.109,-1.8127,.2823;1.3605,2.187,1.5953;1.9216,.8116,2.5325;2.95,-.5011,-2.4851;4.288,-.2904,-1.3633;-2.0027,2.2212,-.5456;2.9107,2.9747,3.3545;4.1876,1.9073,2.7564;3.628,3.2633,1.7654;3.4363,-2.9818,-2.5875;4.8577,-2.0373,-3.05;4.7666,-2.7651,-1.4414;-3.4721,-2.1449,.4541;-2.0325,-3.0986,.485; 0.3144986 0.1719087 0.1397353 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= 1089 RedAO= T EigKep= 1.56D-06 NBF= 1089 NBsUse= 1083 1.00D-06 EigRej= 9.65D-07 NBFU= 1083 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= 1216 1216 1216 1216 1216 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1325.31578358214 -1325.35648005340 -0.040696471268 -1325.39706626231 -0.040586208910 -1325.39792906645 -0.000862804133 -1325.39801602889 -0.000086962441 -1325.39802074969 -0.000004720797 -1325.39802176528 -0.000001015595 -1325.39802180845 -0.000000043167 -1325.39802185167 -0.000000043223 -1325.39802185228 -0.000000000612 -1325.39802185262 -0.000000000342 -1325.39802185295 -0.000000000323 -1325.39802185 12 1.320026220069e+03 -7.760325252782e+03 2.788354830296e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412515990 LenY= 1410994468 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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1.70625 1.72620 1.73288 1.73472 1.73782 1.74471 1.75911 1.76500 1.77028 1.77315 1.78202 1.79192 1.80058 1.80774 1.81164 1.81831 1.82937 1.83484 1.84396 1.85539 1.85977 1.86487 1.87369 1.89163 1.89733 1.90308 1.91027 1.91996 1.92894 1.93079 1.93860 1.94636 1.95070 1.95880 1.96730 1.97269 1.97979 1.98837 2.00290 2.00929 2.02078 2.02200 2.02681 2.04084 2.05073 2.05565 2.07441 2.08662 2.09348 2.09908 2.10537 2.10903 2.12727 2.13918 2.14135 2.15575 2.15771 2.18338 2.19127 2.20116 2.20428 2.22018 2.23506 2.25681 2.25929 2.26252 2.26800 2.28673 2.29348 2.29887 2.31343 2.32981 2.34383 2.34581 2.34847 2.37485 2.37921 2.38063 2.39201 2.39376 2.39909 2.41722 2.43548 2.43855 2.45831 2.46968 2.47885 2.48593 2.50454 2.52173 2.53746 2.56047 2.56440 2.57658 2.59232 2.59631 2.61046 2.63926 2.65759 2.66449 2.67451 2.67927 2.68403 2.70001 2.71654 2.72074 2.72656 2.73536 2.76427 2.76511 2.76896 2.78520 2.80072 2.81413 2.82121 2.84246 2.86263 2.86524 2.87192 2.88401 2.89119 2.89273 2.89876 2.90395 2.91157 2.91878 2.92650 2.93063 2.94183 2.94978 2.95848 2.96468 2.97407 2.98339 2.99519 3.00595 3.01640 3.01910 3.02622 3.03523 3.06185 3.06799 3.07957 3.09556 3.09794 3.10895 3.12056 3.12355 3.13268 3.14054 3.14267 3.15923 3.17172 3.17692 3.18271 3.18832 3.19563 3.20761 3.21115 3.21466 3.22724 3.23203 3.23896 3.24643 3.25432 3.26178 3.26630 3.27141 3.27591 3.28505 3.29396 3.29526 3.30223 3.30929 3.31465 3.32045 3.34531 3.34734 3.35023 3.36238 3.36429 3.37175 3.37936 3.38297 3.38882 3.39010 3.40701 3.41328 3.41558 3.42737 3.43241 3.44705 3.45436 3.47329 3.47622 3.48539 3.48982 3.50192 3.51084 3.51748 3.52655 3.53000 3.54247 3.54782 3.55872 3.57057 3.57355 3.59060 3.59200 3.60534 3.61454 3.61538 3.61761 3.63072 3.64209 3.64641 3.65239 3.66137 3.66592 3.66884 3.68509 3.69309 3.69948 3.70630 3.71478 3.72009 3.73194 3.74719 3.76815 3.77227 3.78546 3.78731 3.79872 3.81941 3.83417 3.85853 3.87426 3.87680 3.89413 3.90308 3.90832 3.91966 3.92913 3.94492 3.95292 3.95534 3.96444 3.97824 3.99298 4.00342 4.01560 4.03251 4.03980 4.05838 4.07621 4.07954 4.08164 4.10474 4.10999 4.12008 4.12562 4.13101 4.14716 4.16354 4.16670 4.18091 4.20341 4.20559 4.21592 4.22731 4.24732 4.25406 4.25761 4.27185 4.28328 4.28570 4.29791 4.30987 4.31960 4.32611 4.32874 4.33167 4.33850 4.34861 4.35431 4.36275 4.36554 4.38265 4.40390 4.41224 4.41546 4.43053 4.44545 4.44904 4.45865 4.47215 4.47723 4.49584 4.49890 4.51004 4.51647 4.53210 4.53748 4.55708 4.56026 4.57031 4.58108 4.58947 4.59520 4.60333 4.61136 4.62434 4.63661 4.64216 4.64311 4.66871 4.67924 4.68355 4.68576 4.69469 4.70811 4.71116 4.72172 4.72588 4.72782 4.73635 4.74463 4.75534 4.76048 4.77717 4.77878 4.79179 4.79269 4.80590 4.80691 4.81499 4.82630 4.83988 4.84486 4.86039 4.87369 4.88201 4.89645 4.89991 4.91569 4.92402 4.93814 4.93916 4.95371 4.97894 4.99001 4.99446 5.02400 5.03783 5.05349 5.05686 5.06991 5.08435 5.09390 5.10954 5.11828 5.12569 5.14069 5.15263 5.15688 5.16597 5.19257 5.20558 5.21512 5.25560 5.27716 5.29499 5.32509 5.34480 5.35841 5.40067 5.42107 5.44168 5.47580 5.48121 5.50423 5.51133 5.52110 5.53343 5.53569 5.56370 5.56579 5.57677 5.60585 5.62324 5.63344 5.64434 5.64795 5.67342 5.72452 5.73133 5.75275 5.76374 5.77009 5.77774 5.80195 5.80706 5.81334 5.84026 5.84431 5.85663 5.87772 5.89132 5.92173 5.95963 5.97656 6.05459 6.20858 6.23909 6.24955 6.32248 6.35679 6.37567 6.38405 6.39867 6.41874 6.44574 6.46669 6.49312 6.50481 6.52186 6.54118 6.55205 6.56458 6.58266 6.58937 6.59993 6.60364 6.61896 6.62230 6.65323 6.71504 6.72201 6.73599 6.74967 6.78338 6.83419 6.83925 6.87155 6.89766 6.92937 7.03944 7.04507 7.08408 7.10616 7.13639 7.14639 7.18338 7.19540 7.21178 7.21619 7.22444 7.23716 7.28211 7.30001 7.30615 7.32298 7.33444 7.34827 7.35501 7.35674 7.37530 7.39097 7.41960 7.42346 7.43651 7.44496 7.50291 7.51778 7.54172 7.56139 7.57071 7.59544 7.60794 7.63207 7.63759 7.65692 7.68455 7.70886 7.71335 7.73489 7.75057 7.78117 7.78965 7.80816 7.82190 7.83708 7.85865 7.92619 7.92848 7.94221 7.98693 7.98787 8.01319 8.04896 8.08560 8.09007 8.09603 8.12445 8.12835 8.15353 8.18451 8.20810 8.27256 8.30397 8.32858 8.35107 8.38370 8.39858 8.45597 8.49539 8.50629 8.60132 8.62242 8.67701 9.00202 9.09096 9.12566 9.30136 10.27091 10.37390 10.37786 10.45744 10.46315 10.50718 10.63508 10.71999 10.73206 10.79112 10.80678 10.94376 11.05911 11.17545 11.19350 11.23182 11.26758 11.34285 11.34598 11.41627 14.32636 14.34493 14.35673 14.38337 14.38828 14.39482 14.40700 14.40766 14.59358 14.59684 14.59829 14.60508 14.67262 14.67476 14.83996 14.85222 15.01224 15.02615 15.44067 15.45006 19.28019 19.30180 19.32283 19.33652 19.34567 19.35623 19.36563 19.39102 19.40570 19.43561 19.44867 19.46632 19.62676 19.83151 19.85630 24.26585 24.28789 24.32679 24.45455 24.46054 24.46738 24.52850 24.54612 24.86848 24.99494 25.24838 25.31490 25.69934 36.10996 36.12194 36.15635 36.17759 50.33888 50.34836 50.50982 50.52014 66.99329 67.03636 67.05158 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 F F F O O O O N N N N 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 H H H -0.547281 -0.484079 -0.491424 -0.476907 -0.418963 -0.443090 -0.483428 0.101850 -0.021771 0.060821 -0.966190 0.078791 -0.456979 -0.061161 -0.043614 0.004872 0.244352 0.740703 0.310898 0.140808 -0.282576 -0.635376 -0.581237 1.605173 0.174832 0.194535 0.210535 0.162298 0.204309 0.172858 0.155771 0.161219 0.175555 0.147250 0.160793 0.160957 0.160961 0.150218 0.161057 0.256246 0.296414 -0.00000 0.2896 -3.4756 0.5168 3.5258 -131.4268 -160.2652 -146.7607 5.8308 -1.7719 12.2467 14.7241 -14.1143 -0.6098 5.8308 -1.7719 12.2467 -2.8803 -41.1893 -5.3469 -61.8231 -34.1628 11.0350 -24.7223 4.9245 5.2122 27.9079 -5836.1276 -3226.6971 -1366.1219 78.7787 -20.4613 60.4926 66.7120 9.6531 -5.0452 -1379.4003 -1216.9551 -757.3222 -17.1704 -1.9248 -8.1714 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 ALCAMI 2024-09-12T00:00:00.000 0 Single Point prodiamine CONF11octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1325.3980219 RMSD=7.026e-09 Dipole=0.0482222,-1.3757308,0.1708731 Quadrupole=11.3204773,-11.2843075,-0.0361698,3.2407592,-0.6870737,8.9325661 PG=C01 [X(C13H17F3N4O4)] 0 -3.9973844759 1.7452913892 -0.4332416856 0 -4.1637222784 -0.2403471999 -1.2997459962 0 -4.3417742499 0.0246113699 0.8475586396 0 -0.1770699144 -3.3878275082 0.7245512766 0 1.1933937 -2.1246151588 1.8152999653 0 1.756858791 2.1598422577 -1.5407285291 0 0.323993304 3.4757060039 -0.5888764999 0 2.0250690721 -0.211279075 -0.0019070171 0 0.3140862026 -2.2740760182 0.9700491726 0 0.7673619284 2.3463370173 -0.8304153469 0 -2.4414237607 -2.101224236 0.2683736021 0 0.6766458861 -0.0352967761 -0.0171147132 0 2.9587304615 0.7450514945 0.6231518891 0 2.6426365116 -1.4344250088 -0.535777616 0 2.425650632 1.4214481481 1.8882796434 0 3.6201861612 -1.1285815873 -1.6770455941 0 -0.2138828806 -1.1169749931 0.2759759131 0 0.0499577287 1.2066155926 -0.3009493432 0 -1.6340005263 -1.0391766424 0.1323902659 0 -2.1723196772 0.2659878798 -0.1053707204 0 -1.3386187225 1.3431066287 -0.2825436869 0 3.5212669742 2.2544198217 2.5562885349 0 4.229132241 -2.4173708819 -2.232580773 0 -3.650482648 0.4592135248 -0.2482776652 0 3.8310323486 0.1481847422 0.9002728564 0 3.3019327888 1.4925804612 -0.0978372114 0 1.8605636751 -2.0850523027 -0.9287869359 0 3.1513599773 -1.9732724931 0.2712527828 0 1.5757503533 2.07085454 1.6645859949 0 2.0622199258 0.6486613829 2.573332055 0 3.0837548699 -0.5896425614 -2.4645736193 0 4.4176679724 -0.4684972537 -1.3248265265 0 -1.7585689314 2.3130878576 -0.5078467027 0 3.1413607456 2.7429352092 3.4577412837 0 4.3738958403 1.6319549489 2.8462712171 0 3.8886504081 3.0359291986 1.8833426293 0 3.4557168438 -3.0871034803 -2.6229023445 0 4.9242710023 -2.1990539314 -3.0480766439 0 4.7819448601 -2.9601990687 -1.4588171124 0 -3.4395410243 -2.0025839614 0.3700558791 0 -2.0461305108 -3.0228370032 0.3917626377