Gaussian 16 GINC-CIBELES2-301 APULGAR Optimization sedaxane_cis/ CONF3 water EM64L-G16RevC.01 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 87 87 642 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C18H19F2N3O)] C1[X(C18H19F2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 312.20890639999976 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0147,1.3274,-1.9633;1.3904,-.649,-2.8014;.5027,-2.3093,1.2237;-.4202,-.7712,-.1789;4.0581,-.3302,.584;3.8101,.1949,-.6075;-1.5813,2.2638,.0664;-1.3793,1.9505,1.5092;-2.2314,1.2667,-.8679;-2.9517,2.5198,-.4727;-.7428,2.9727,2.4021;.0084,1.7301,2.0286;-2.7013,-.0662,-.3946;-1.7828,-1.0791,-.0647;-4.0596,-.3466,-.3134;-2.246,-2.3373,.3197;-4.5241,-1.5923,.0824;-3.609,-2.5847,.3925;.6209,-1.3636,.4564;1.9543,-.7901,.2042;2.5425,-.0623,-.8552;2.9897,-.9386,1.1053;1.9919,.3847,-2.1561;5.3785,-.2328,1.1637;-.78,2.8496,-.3739;-2.1595,1.3478,1.9627;-1.8332,1.2624,-1.8799;-3.7831,2.4268,.2166;-3.082,3.2897,-1.222;-1.1109,3.0666,3.4158;-.4265,3.9082,1.9563;.8319,1.8312,1.3307;.1605,.9694,2.7837;-4.7678,.4314,-.5696;-1.558,-3.1327,.5538;-5.5872,-1.785,.1378;-.233,.1254,-.6002;-3.9489,-3.5676,.6912;3.0195,-1.4219,2.0681;2.7566,.8171,-2.7999;5.6715,.8097,1.2548;5.3612,-.6843,2.1501;6.1013,-.7593,.5451; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-2989410/Gau-24361.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-2989410/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization sedaxane_cis/ CONF3 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 14 19 37 6 22 24 21 8 9 10 25 11 12 26 10 13 27 28 29 12 30 31 32 33 14 15 16 17 34 18 35 18 36 38 20 21 22 23 39 40 41 42 43 1.3714 1.3589 1.2236 1.4016 1.3558 1.0082 1.3256 1.3354 1.4453 1.317 1.4902 1.5132 1.4948 1.0859 1.4991 1.498 1.0852 1.4985 1.4904 1.0875 1.0839 1.0822 1.4993 1.0825 1.0835 1.0842 1.0826 1.4066 1.3893 1.3948 1.3872 1.0828 1.3872 1.0774 1.3851 1.0818 1.0821 1.4733 1.4135 1.3806 1.4817 1.0776 1.0891 1.0867 1.085 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 14 19 6 6 22 5 8 8 8 9 10 7 7 7 11 12 7 7 10 10 13 7 7 9 9 28 8 8 12 12 30 8 8 11 11 32 9 9 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 41 41 42 4 4 4 5 5 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 37 37 22 24 24 21 9 10 25 25 25 11 12 26 26 26 13 27 13 27 27 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 17 38 38 4 20 20 21 22 22 20 23 23 20 39 39 2 21 40 21 40 40 41 42 43 42 43 43 127.7556 114.1996 116.2199 112.4366 120.3142 127.2343 105.771 121.1653 120.6282 113.9509 114.974 115.9707 119.4021 119.4856 115.0813 115.7892 116.0635 121.914 114.8236 120.834 115.1282 114.0477 117.3308 118.814 117.6858 118.0453 114.1453 118.2018 117.8791 118.3987 117.8272 114.1799 117.8199 118.3863 117.623 118.6202 114.0658 120.8373 120.4828 118.6454 117.2266 122.9226 119.8264 121.6884 118.7264 119.585 120.1099 120.9162 118.9707 119.081 120.2392 120.6774 120.6425 119.0177 120.3392 123.8739 119.7111 116.4029 134.8525 121.6817 103.4471 111.1052 117.6366 131.2105 107.2315 122.0636 130.7006 105.9169 110.4074 108.0889 110.6031 109.3956 112.204 110.1515 108.7798 110.2744 109.1028 109.455 109.0507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 D96 D97 D98 D99 D100 D101 D102 D103 19 19 37 37 14 14 37 37 22 24 6 6 24 24 6 6 6 22 22 22 5 5 9 9 9 10 10 10 25 25 25 8 8 25 25 8 8 25 25 7 7 26 26 7 7 26 26 13 13 27 27 7 7 10 10 27 27 30 30 31 31 9 9 15 15 9 9 14 14 4 4 13 13 13 13 34 34 14 14 35 35 15 15 36 36 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 14 14 14 14 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 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 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 13 16 13 16 3 20 3 20 21 21 20 39 20 39 41 42 43 41 42 43 20 23 11 12 26 11 12 26 11 12 26 13 27 13 27 28 29 28 29 30 31 30 31 32 33 32 33 28 29 28 29 14 15 14 15 14 15 32 33 32 33 4 16 4 16 17 34 17 34 18 35 18 35 18 36 18 36 17 38 17 38 16 38 16 38 21 22 21 22 6 23 6 23 5 39 5 39 1 2 40 1 2 40 156.7189 -25.0812 -7.1639 171.0361 1.8931 -176.8341 165.4985 -13.2286 0.9615 179.6578 -0.8953 179.7771 -179.4817 1.1907 58.1113 177.6486 -62.8043 -123.4023 -3.865 115.6821 -0.6474 -178.4165 -179.4182 110.4604 -34.8188 -108.4438 -178.5652 36.1557 36.6265 -33.4949 -178.7741 0.1554 -144.6313 143.7699 -1.0168 -2.4935 141.5834 -146.8989 -2.822 142.6442 -1.4006 -1.7149 -145.7597 1.4587 -142.5638 146.4101 2.3876 3.8081 -139.6015 147.3375 3.9279 -72.2856 109.8813 -143.3588 38.8081 72.7487 -105.0844 -144.2392 -0.157 0.0444 144.1267 1.0693 -177.189 178.9415 0.6832 177.8853 -1.9509 0.0053 -179.8308 -178.9385 0.4047 -0.7835 178.5597 -0.5943 179.9745 179.2405 -0.1907 0.1883 179.9017 -179.1677 0.5458 0.4959 -179.2137 179.9245 0.2148 155.1335 -23.0119 -26.0832 155.7713 -178.248 -0.8753 0.1294 177.5021 179.0904 -1.6612 0.442 179.6904 -115.9562 127.1417 4.6862 66.8107 -50.0914 -172.5469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 666 A 642 A 1016 666 2145.9188506588 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 642 RedAO= T EigKep= 1.17D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 6.10D-07 NBFU= 639 Berny optimization. local minimum Step number 18 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00380 0.00688 0.00963 0.01108 0.01466 0.01633 0.01707 0.01856 0.01970 0.01996 0.02011 0.02063 0.02117 0.02211 0.02239 0.02248 0.02270 0.02274 0.02291 0.02371 0.02425 0.02440 0.02679 0.02751 0.02936 0.03138 0.03168 0.03292 0.03585 0.03744 0.03866 0.04027 0.04839 0.05317 0.07021 0.07699 0.07752 0.07856 0.09813 0.10006 0.10439 0.10457 0.10586 0.11063 0.11184 0.15013 0.15038 0.15602 0.15809 0.15974 0.15999 0.16002 0.16004 0.16008 0.16017 0.16032 0.16043 0.16114 0.16740 0.17370 0.18864 0.21855 0.22085 0.22768 0.23347 0.23811 0.24347 0.24525 0.24610 0.24928 0.25004 0.25533 0.26236 0.26562 0.27860 0.28350 0.28893 0.31709 0.32194 0.32704 0.33255 0.33483 0.34390 0.34879 0.35129 0.35171 0.35185 0.35239 0.35341 0.35375 0.35425 0.35540 0.35573 0.35626 0.35683 0.35692 0.35725 0.35742 0.35772 0.36000 0.36298 0.36372 0.37809 0.39158 0.41544 0.43076 0.44671 0.45041 0.46008 0.46168 0.47188 0.47688 0.47852 0.50436 0.51298 0.53016 0.54563 0.57668 0.61652 0.66786 0.72555 0.92812 -2.78706962e-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 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.63400 2.61080 2.33962 2.67844 2.57658 1.91041 2.54512 2.54298 2.75728 2.51814 2.82788 2.88021 2.85331 2.05281 2.85605 2.85190 2.05098 2.85271 2.82803 2.05545 2.04972 2.04788 2.85802 2.04874 2.05011 2.04883 2.04822 2.66566 2.64021 2.64225 2.63453 2.04834 2.63182 2.04195 2.63389 2.04853 2.04858 2.79241 2.68557 2.62380 2.80726 2.03639 2.05645 2.05954 2.05581 2.05985 2.19974 2.00449 2.02377 1.95796 2.09869 2.22652 1.83947 2.11447 2.10053 1.98883 2.00482 2.03201 2.08788 2.08927 2.00197 2.02370 2.02530 2.12371 1.99414 2.12286 2.01483 1.98584 2.03661 2.07681 2.04419 2.06178 2.00283 2.06279 2.04901 2.06492 2.05151 2.00237 2.04481 2.06529 2.05327 2.07084 1.99773 2.10085 2.11992 2.06225 2.06146 2.11729 2.10406 2.12125 2.07116 2.09076 2.09505 2.08977 2.09836 2.08663 2.09531 2.10122 2.09694 2.08487 2.10136 2.15286 2.09721 2.03296 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0.00012 0.00019 0.00003 0.00010 -0.00005 0.00000 0.00003 0.00008 0.00002 -0.00002 -0.00012 -0.00001 -0.00008 0.00003 -0.00013 -0.00014 -0.00014 -0.00017 -0.00018 -0.00018 0.00009 -0.00001 0.00005 0.00003 0.00003 0.00004 0.00002 0.00002 0.00004 0.00002 0.00002 -0.00005 -0.00002 -0.00005 -0.00001 0.00005 0.00000 0.00006 0.00001 -0.00003 -0.00006 -0.00001 -0.00004 -0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00010 0.00003 0.00004 0.00001 0.00004 0.00001 -0.00002 -0.00004 0.00006 0.00004 0.00003 0.00001 0.00002 -0.00005 0.00004 -0.00002 0.00001 0.00005 -0.00002 0.00002 -0.00002 -0.00000 0.00004 0.00006 0.00003 0.00003 -0.00001 -0.00001 -0.00003 0.00001 -0.00005 -0.00001 -0.00001 -0.00005 -0.00000 -0.00005 -0.00033 -0.00023 -0.00038 -0.00028 -0.00006 0.00005 -0.00015 -0.00004 0.00008 -0.00004 0.00016 0.00004 0.00013 0.00024 0.00026 0.00001 0.00012 0.00014 -0.00003 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00000 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0.00011 0.00006 0.00002 -0.00008 -0.00004 -0.00005 -0.00001 -0.00015 -0.00015 -0.00015 -0.00019 -0.00019 -0.00019 -0.00001 -0.00009 0.00008 0.00006 0.00005 0.00006 0.00003 0.00002 0.00003 0.00000 -0.00001 -0.00007 -0.00008 -0.00002 -0.00003 0.00003 0.00002 0.00006 0.00005 -0.00004 -0.00007 -0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00000 0.00004 0.00002 0.00005 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00006 0.00002 0.00006 0.00002 -0.00006 -0.00003 -0.00005 -0.00002 0.00003 0.00003 0.00002 0.00002 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00008 0.00006 -0.00009 0.00004 0.00008 0.00018 -0.00004 0.00006 -0.00003 -0.00007 0.00007 0.00003 0.00042 0.00041 0.00044 0.00032 0.00031 0.00033 2.63396 2.61079 2.33961 2.67844 2.57658 1.91041 2.54509 2.54299 2.75727 2.51814 2.82789 2.88019 2.85331 2.05281 2.85605 2.85188 2.05098 2.85272 2.82804 2.05545 2.04972 2.04788 2.85801 2.04874 2.05011 2.04883 2.04822 2.66567 2.64021 2.64224 2.63453 2.04834 2.63182 2.04194 2.63388 2.04853 2.04858 2.79243 2.68556 2.62380 2.80727 2.03639 2.05645 2.05954 2.05581 2.05985 2.19977 2.00448 2.02379 1.95796 2.09870 2.22650 1.83948 2.11444 2.10047 1.98884 2.00486 2.03204 2.08790 2.08931 2.00195 2.02368 2.02529 2.12370 1.99414 2.12287 2.01481 1.98585 2.03657 2.07683 2.04420 2.06178 2.00284 2.06281 2.04899 2.06493 2.05149 2.00238 2.04484 2.06528 2.05327 2.07082 1.99773 2.10085 2.11991 2.06225 2.06145 2.11731 2.10405 2.12125 2.07117 2.09075 2.09505 2.08978 2.09834 2.08663 2.09531 2.10123 2.09694 2.08486 2.10136 2.15286 2.09722 2.03295 2.34291 2.13067 1.80931 1.94157 2.04383 2.29745 1.87637 2.12943 2.27720 1.83350 1.93341 1.88254 1.94105 1.89695 1.97035 1.91158 1.89047 1.91425 1.91514 1.91627 1.91594 2.44546 -0.72558 -0.32902 2.78313 0.09058 -3.03190 2.86152 -0.26096 0.01248 -3.13437 -0.01075 -3.13387 3.13657 0.01345 1.02171 3.10998 -1.08241 -2.12602 -0.03776 2.05304 -0.00935 -3.12634 -3.09662 1.95829 -0.57188 -1.86191 -3.09017 0.66284 0.67806 -0.55021 -3.08038 -0.02418 -2.51858 2.47896 -0.01544 -0.05216 2.47025 -2.57796 -0.05556 2.48826 -0.03076 -0.02914 -2.54815 0.02357 -2.48352 2.54592 0.03883 0.06726 -2.44321 2.59504 0.08457 -1.26600 1.89545 -2.51496 0.64648 1.23118 -1.89056 -2.53153 -0.00142 -0.00489 2.52522 0.00472 -3.10766 3.12710 0.01472 3.12408 -0.02355 0.00192 3.13747 -3.13271 0.00398 -0.02127 3.11541 -0.01201 3.13611 3.13569 0.00062 0.01098 -3.13791 -3.12568 0.00862 0.00548 -3.12875 3.14053 0.00630 2.81782 -0.35441 -0.34224 2.76872 3.11804 -0.05286 0.00315 3.11544 -3.11458 0.00642 0.00443 3.12543 -2.06177 2.18920 0.05155 1.11050 -0.92170 -3.05936 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001184 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.212984e-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 R42 R43 R44 R45 R46 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 14 19 37 6 22 24 21 8 9 10 25 11 12 26 10 13 27 28 29 12 30 31 32 33 14 15 16 17 34 18 35 18 36 38 20 21 22 23 39 40 41 42 43 1.3939 1.3816 1.2381 1.4174 1.3635 1.0109 1.3468 1.3457 1.4591 1.3325 1.4965 1.5241 1.5099 1.0863 1.5114 1.5092 1.0853 1.5096 1.4965 1.0877 1.0847 1.0837 1.5124 1.0841 1.0849 1.0842 1.0839 1.4106 1.3971 1.3982 1.3941 1.0839 1.3927 1.0806 1.3938 1.084 1.0841 1.4777 1.4211 1.3885 1.4855 1.0776 1.0882 1.0899 1.0879 1.09 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 14 19 6 6 22 5 8 8 8 9 10 7 7 7 11 12 7 7 10 10 13 7 7 9 9 28 8 8 12 12 30 8 8 11 11 32 9 9 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 41 41 42 4 4 4 5 5 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 37 37 22 24 24 21 9 10 25 25 25 11 12 26 26 26 13 27 13 27 27 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 17 38 38 4 20 20 21 22 22 20 23 23 20 39 39 2 21 40 21 40 40 41 42 43 42 43 43 126.036 114.8491 115.9537 112.1828 120.2464 127.5701 105.3941 121.1499 120.3518 113.9516 114.8677 116.4256 119.6267 119.7062 114.7044 115.9495 116.041 121.6794 114.2557 121.6311 115.4411 113.7803 116.6891 118.9922 117.1233 118.1315 114.7536 118.1894 117.3996 118.3111 117.5429 114.7271 117.1589 118.3324 117.6436 118.6502 114.4617 120.3699 121.4626 118.1581 118.1128 121.3116 120.5539 121.5384 118.669 119.7917 120.0373 119.7352 120.227 119.5553 120.0525 120.3912 120.1457 119.4542 120.3988 123.3497 120.1615 116.4797 134.2387 122.0786 103.6658 111.2444 117.1019 131.6343 107.5084 122.0069 130.4744 105.0515 110.7765 107.8603 111.2141 108.6883 112.8932 109.5252 108.3156 109.6776 109.7301 109.7942 109.7758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 D95 D96 D97 D98 D99 D100 D101 D102 19 19 37 37 14 14 37 37 22 24 6 6 24 24 6 6 6 22 22 22 5 5 9 9 9 10 10 10 25 25 25 8 8 25 25 8 8 25 25 7 7 26 26 7 7 26 26 13 13 27 27 7 7 10 10 27 27 30 30 31 31 9 9 15 15 9 9 14 14 4 4 13 13 13 13 34 34 14 14 35 35 15 15 36 36 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 14 14 14 14 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 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 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 13 16 13 16 3 20 3 20 21 21 20 39 20 39 41 42 43 41 42 43 20 23 11 12 26 11 12 26 11 12 26 13 27 13 27 28 29 28 29 30 31 30 31 32 33 32 33 28 29 28 29 14 15 14 15 14 15 32 33 32 33 4 16 4 16 17 34 17 34 18 35 18 35 18 36 18 36 17 38 17 38 16 38 16 38 21 22 21 22 6 23 6 23 5 39 5 39 1 2 40 1 2 140.1035 -41.582 -18.8573 159.4572 5.1895 -173.7161 163.9474 -14.9581 0.7117 -179.5876 -0.6112 -179.555 179.715 0.7712 58.5484 178.1974 -62.0091 -121.8013 -2.1523 117.6412 -0.535 -179.1206 -177.4283 112.1987 -32.769 -106.6826 -177.0557 37.9766 38.8484 -31.5247 -176.4923 -1.3812 -144.2994 142.0353 -0.8829 -2.9901 141.5337 -147.71 -3.1862 142.569 -1.7585 -1.6691 -145.9966 1.3491 -142.2945 145.8687 2.2251 3.8511 -139.9864 148.6822 4.8447 -72.5371 108.6011 -144.0972 37.0409 70.5408 -108.321 -145.0494 -0.0827 -0.2835 144.6832 0.2737 -178.0541 179.1725 0.8447 178.9949 -1.3511 0.1087 179.7627 -179.4927 0.2262 -1.2191 178.4999 -0.6878 179.6854 179.662 0.0352 0.6286 -179.7891 -179.0889 0.4933 0.3147 -179.2636 179.9402 0.3619 161.4536 -20.3092 -19.6038 158.6335 178.646 -3.0388 0.183 178.4983 -178.4509 0.3718 0.2495 179.0722 -118.1549 125.4088 2.9284 63.609 -52.8273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0476781487 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0147,1.3274,-1.9633;1.3904,-.649,-2.8014;.5027,-2.3093,1.2237;-.4202,-.7712,-.1789;4.0581,-.3302,.584;3.8101,.1949,-.6075;-1.5813,2.2638,.0664;-1.3793,1.9505,1.5092;-2.2314,1.2666,-.8679;-2.9517,2.5199,-.4727;-.7428,2.9727,2.4021;.0084,1.7301,2.0286;-2.7013,-.0662,-.3946;-1.7828,-1.0791,-.0647;-4.0596,-.3466,-.3134;-2.246,-2.3373,.3197;-4.5241,-1.5923,.0824;-3.609,-2.5847,.3925;.6209,-1.3636,.4564;1.9543,-.7901,.2042;2.5425,-.0623,-.8552;2.9897,-.9386,1.1053;1.9919,.3847,-2.1562;5.3785,-.2328,1.1637;-.78,2.8496,-.3739;-2.1595,1.3478,1.9627;-1.8332,1.2624,-1.8799;-3.7831,2.4268,.2166;-3.082,3.2897,-1.222;-1.1109,3.0666,3.4158;-.4265,3.9082,1.9563;.8319,1.8312,1.3307;.1605,.9693,2.7837;-4.7678,.4314,-.5697;-1.558,-3.1327,.5539;-5.5871,-1.785,.1378;-.233,.1254,-.6002;-3.9488,-3.5676,.6912;3.0195,-1.4219,2.0681;2.7566,.8171,-2.7999;5.6715,.8097,1.2548;5.3612,-.6843,2.1501;6.1013,-.7593,.5451; 0.000000 2.179393 0.000000 4.862647 4.443699 0.000000 3.105990 3.189174 2.277006 0.000000 4.301095 4.321999 4.119169 4.564174 0.000000 3.306839 3.373478 4.534750 4.360314 1.325550 0.000000 3.425730 5.053681 5.157094 3.258748 6.228938 5.813893 0.000000 4.263556 5.745459 4.665802 3.343250 5.968519 5.873029 1.490171 0.000000 3.426457 4.530526 4.963616 2.812125 6.649518 6.141336 1.513222 2.616175 0.000000 4.401885 5.858251 6.175098 4.162482 7.640555 7.151664 1.494795 2.593201 1.498549 0.000000 4.985283 6.689111 5.553340 4.558762 6.104390 6.123967 2.580930 1.499071 3.977372 3.653643 0.000000 4.136467 5.558708 4.148401 3.363486 4.767838 4.874334 2.581076 1.497969 3.690648 3.955048 1.499263 0.000000 4.267504 4.782741 4.232678 2.397285 6.834979 6.520098 2.625980 3.072324 1.490427 2.599341 4.570762 4.054683 0.000000 4.149931 4.212318 2.897706 1.401634 5.924363 5.761793 3.351560 3.437874 2.519729 3.806005 4.856356 3.934719 1.406568 0.000000 5.592237 5.998716 5.198955 3.666589 8.167208 7.893807 3.619464 3.972745 2.500502 3.077225 5.421505 5.132815 1.389343 2.404651 0.000000 5.410597 5.080891 2.893632 2.456627 6.621214 6.629366 4.655762 4.533389 3.794623 4.971722 5.898472 4.954410 2.423910 1.394767 2.766375 0.000000 6.586972 6.647395 5.204338 4.193443 8.689054 8.551585 4.850814 4.947505 3.785966 4.437415 6.365457 5.947247 2.424730 2.792839 1.387177 2.408543 0.000000 6.498679 6.240363 4.203846 3.712661 7.994006 7.985570 5.265519 5.175592 4.280098 5.218895 6.567941 5.863388 2.790366 2.410559 2.389627 1.387163 1.385052 0.000000 3.640273 3.422860 1.223601 1.355816 3.591523 3.705690 4.261399 4.011563 4.099665 5.357991 4.944601 3.523939 3.666595 2.475879 4.851142 3.030791 5.163623 4.403041 0.000000 3.172556 3.061325 2.335543 2.405276 2.186727 2.252360 4.673954 4.508567 4.785385 5.956829 5.124850 3.669699 4.749445 3.757907 6.052439 4.477717 6.529064 5.848629 1.473296 0.000000 2.343776 2.336466 3.678562 3.120417 2.107262 1.317005 4.823396 5.002198 4.955372 6.082773 5.533027 4.236826 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2.830171 2.829306 2.213072 2.212162 2.794029 3.192191 3.382795 4.033675 4.175499 4.454119 3.978699 4.846318 5.659945 5.491401 6.053893 7.569625 3.103051 0.000000 2.848167 4.185245 5.206164 2.985595 6.529047 5.875212 2.206396 3.495951 1.087698 2.207416 4.764214 4.375712 2.176100 2.945889 3.202411 4.238829 4.426459 4.838435 4.240483 4.761161 4.705305 6.010976 4.063429 7.899032 2.427852 3.849518 0.000000 5.537057 7.037960 6.221516 4.706905 8.196631 7.933316 2.219796 2.772659 2.224492 1.084664 3.776766 4.273523 2.806986 4.074398 2.869891 5.051430 4.133354 5.071728 5.704540 6.508593 6.902347 7.449070 6.734690 9.415866 3.103609 2.623096 3.102326 0.000000 4.759177 6.531240 6.897015 4.997467 8.077602 7.549359 2.245080 3.503484 2.235158 1.083693 4.341213 4.777364 3.503210 4.723287 3.928938 5.932471 5.318777 6.176542 6.087321 6.574975 6.583090 7.594664 6.112348 9.287873 2.519294 3.859066 2.489295 1.826264 0.000000 6.380185 7.908602 5.572899 5.391508 6.606236 6.957139 3.494984 2.237773 4.801399 4.347018 1.084148 2.240083 5.198794 5.489666 5.833808 6.346424 6.633341 6.864120 5.409842 5.758222 6.468616 5.894554 7.127600 7.344384 3.842177 2.498655 5.662082 4.205688 5.058739 0.000000 5.294027 7.138887 5.937783 5.215415 6.092319 6.151997 2.771234 2.229402 4.290538 3.770942 1.084870 2.231972 5.167906 5.579811 6.041247 6.724787 7.102729 7.401947 5.395973 5.420961 5.735627 5.686031 6.175619 6.855145 2.615886 3.101031 4.891520 4.043142 4.192697 1.826551 0.000000 3.675704 5.075308 3.812426 3.331628 3.747793 3.876534 2.766122 2.224136 3.849779 4.268808 2.232577 1.084196 4.400168 4.190728 5.621867 5.293910 6.481715 6.338672 3.138984 2.924997 3.386207 3.220631 4.145912 4.746869 2.551466 3.097063 4.240332 4.792308 4.915434 3.120107 2.517095 0.000000 5.101463 6.087601 3.181512 3.579150 4.503361 5.029297 3.493945 2.237171 4.411302 4.793781 2.243664 1.083872 4.432409 4.056277 5.399243 4.789575 5.962124 5.693229 3.130612 3.476655 4.489531 3.538925 5.441210 5.399619 3.799255 2.500395 5.106390 4.942454 5.681627 2.546241 3.121363 1.823038 0.000000 6.068525 6.909698 6.077288 4.562152 8.907930 8.611860 3.757413 4.247600 2.717939 2.815574 5.602188 5.599682 2.140091 3.389357 1.083935 3.864833 2.149451 3.391349 5.729131 6.869076 7.379665 7.994955 7.078953 10.269031 4.707722 3.709758 3.380174 2.386073 3.452295 5.984012 6.106908 6.098614 5.981233 0.000000 5.567157 4.962415 2.478978 2.684644 6.327438 6.408821 5.407538 5.172216 4.670548 5.936927 6.440877 5.317563 3.415227 2.149729 3.861343 1.080551 3.395081 2.149975 2.851555 4.242265 5.253877 5.157021 5.558246 7.635513 6.064071 4.732089 5.007258 6.035797 6.857031 6.855943 7.270636 5.553797 4.978766 4.945254 0.000000 7.571746 7.799532 6.132610 5.293660 9.767935 9.658150 5.714271 5.769923 4.676107 5.136308 7.129092 6.856604 3.413230 3.876608 2.152306 3.399304 1.084035 2.155585 6.211130 7.606817 8.390079 8.655416 8.267153 11.125846 6.718919 4.940033 5.291995 4.627721 5.894819 7.315101 7.878369 7.460754 6.864627 2.475562 4.293939 0.000000 2.097398 2.807728 3.144126 1.010946 4.496834 4.034517 2.794920 3.275096 2.405622 3.762883 4.458097 3.382976 2.552222 2.057968 3.931991 3.304512 4.711699 4.458551 2.021769 2.515496 2.761124 3.829082 2.656330 5.929458 2.916673 3.662510 2.308046 4.464157 4.402819 5.347177 4.833924 3.051906 3.794558 4.627107 3.644949 5.776394 0.000000 7.369024 7.006875 4.698100 4.595796 8.691012 8.747640 6.342002 6.135641 5.392820 6.332182 7.475239 6.739785 3.896588 3.396381 3.395536 2.144663 2.155687 1.084060 5.108445 6.565114 7.535517 7.487160 7.653180 9.997683 7.241505 5.360236 5.900359 6.071839 7.236836 7.689720 8.358583 7.239694 6.446937 4.292448 2.469772 2.490767 5.405014 0.000000 5.295701 5.252400 2.809969 4.196982 2.123516 3.248369 5.939902 5.225461 6.447259 7.361168 5.359485 3.940791 6.308138 5.286053 7.473788 5.699806 7.771434 6.974728 2.905067 2.243090 3.273656 1.077610 4.727495 2.817005 5.888134 5.567490 6.696420 7.782572 8.142608 5.799261 5.896879 3.581901 3.380405 8.316280 5.256110 8.786015 4.525208 7.498565 0.000000 2.014315 2.014065 5.632439 4.381222 3.835752 2.523259 5.564089 6.244557 5.501246 6.567189 6.854786 5.807945 6.104130 5.631063 7.437387 6.640100 8.236164 7.882038 4.478828 3.520734 2.156113 4.316210 1.088224 4.912463 4.927622 6.991194 4.817277 7.539835 6.720462 7.878022 6.761365 4.862665 6.302586 7.990741 6.616061 9.276757 3.694878 8.708257 5.392974 0.000000 5.740031 6.121616 6.058021 6.474794 2.092773 2.724050 7.260559 6.935632 8.061868 8.742926 6.601374 5.580084 8.519444 7.811721 9.863191 8.618778 10.513790 9.947154 5.567899 4.197418 3.898173 3.215187 5.059033 1.089864 6.666973 7.712019 8.007849 9.430548 9.177375 7.222288 6.551159 4.716964 5.586060 10.508636 8.338138 11.573245 6.244101 10.641779 3.568839 5.022274 0.000000 6.372709 6.405949 5.248714 6.280326 2.076072 3.312045 7.568151 6.978948 8.278721 9.066950 6.733285 5.543398 8.434765 7.526447 9.695556 8.081078 10.131561 9.392156 5.113196 3.950565 4.199003 2.621981 5.605265 1.087888 7.209598 7.549723 8.371647 9.615992 9.679917 7.191092 6.957379 4.912253 5.207460 10.458565 7.639677 11.166882 6.332640 9.946631 2.476632 5.833829 1.780963 0.000000 6.103873 5.825755 5.940648 6.601490 2.094800 2.749358 8.121130 7.834909 8.655472 9.574521 7.768026 6.529226 8.893303 7.964515 10.222830 8.568593 10.702734 9.944846 5.566331 4.193473 3.916293 3.195550 5.078995 1.090026 7.629468 8.486882 8.523351 10.268046 10.071973 8.398550 7.873236 5.704803 6.380155 10.991033 8.092823 11.772708 6.518322 10.518924 3.538491 5.027785 1.783413 1.781596 0.000000 C18H19F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0326,.0566,2.4722;-1.5598,-2.0676,2.2239;-.3648,-1.3246,-2.1222;.4178,-.897,-.0121;-4.0201,.0631,-.6948;-3.8308,-.1045,.6281;1.5012,2.0922,.8257;1.3254,2.3236,-.6423;2.1972,.8412,1.3487;2.8706,2.1881,1.4545;.6823,3.6033,-1.1251;-.0581,2.29,-1.2442;2.7057,-.22,.4241;1.8048,-1.0773,-.2417;4.0738,-.4082,.2122;2.2771,-2.0961,-1.0748;4.5499,-1.4097,-.6328;3.6463,-2.2557,-1.2734;-.5681,-.982,-.95;-1.9301,-.6152,-.5093;-2.5674,-.508,.7564;-2.9189,-.2371,-1.4076;-2.0841,-.7926,2.132;-5.3115,.5159,-1.2009;.6667,2.4369,1.4296;2.1245,1.9303,-1.2625;1.7811,.4528,2.2756;3.702,2.3793,.7846;2.9673,2.6353,2.4369;1.0673,4.0604,-2.0297;.3405,4.3054,-.3719;-.8879,2.1172,-.5681;-.1809,1.8499,-2.2271;4.7733,.2483,.7167;1.576,-2.7605,-1.5592;5.6164,-1.5311,-.7838;.1898,-.3759,.8236;4.0019,-3.0466,-1.924;-2.8929,-.1519,-2.4815;-2.8612,-.6801,2.8854;-5.5579,1.4811,-.7588;-5.2395,.6147,-2.2819;-6.0811,-.2133,-.9477; 0.3621718 0.1713331 0.1606853 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= 663 663 663 663 663 MxSgAt= 43 MxSgA2= 43. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 642 RedAO= T EigKep= 1.36D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 7.16D-07 NBFU= 639 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= 664 664 664 664 664 MxSgAt= 43 MxSgA2= 43. 1 -1.67488184e+00 1.57688825e+00 -3.20147555e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011330901 0.009523114 0.001011362 -0.007332120 -0.011224528 -0.009329468 -0.002843509 -0.016332006 0.013017767 0.001044563 0.001670422 -0.003287847 0.008909756 -0.002110640 0.009911467 0.011375029 0.010186159 -0.012885468 0.006680796 0.003686106 0.001560383 -0.005387458 -0.002623607 -0.001864373 0.000275355 -0.003756743 -0.005725813 -0.008537072 0.006687723 -0.001140026 -0.000573170 0.008538882 0.005765276 0.008711697 -0.005666086 0.001051284 -0.000471228 0.002106379 -0.001837541 -0.002543589 -0.000765951 0.000246264 -0.004087224 0.003194406 -0.001058779 0.002108119 -0.004961733 0.001033351 -0.004731063 -0.000528931 0.000054649 -0.001366984 -0.005015520 0.001733473 0.005040974 0.011782062 -0.007754136 -0.004436869 -0.001454949 -0.000071163 -0.010698459 -0.000837497 -0.005449521 -0.003294575 -0.005741524 0.009123679 0.014269847 0.003166173 0.004682092 0.007093389 0.000132908 0.004336143 0.000919956 -0.000392423 0.000286999 -0.000302683 -0.000320866 -0.000613810 0.000883205 -0.000594036 0.000072699 -0.000106657 -0.000660005 0.000689414 -0.000036950 0.000890194 -0.000863763 -0.000450950 0.000013196 0.001288648 0.000191436 0.000700119 -0.000989890 -0.000239784 -0.000460497 -0.001093194 0.000079531 -0.000862387 0.000703008 -0.000288580 0.000790518 -0.000125845 0.001878942 0.000538604 -0.000044040 -0.001535984 -0.000305881 0.000153246 0.001739466 0.002148147 -0.001421676 -0.000539128 -0.001425748 0.000486133 -0.000271576 0.000036055 -0.000064812 -0.000113597 -0.000185609 -0.001018358 0.000032812 0.002418726 -0.000376515 -0.000685409 -0.000986095 0.001865198 0.000970646 -0.000996631 -0.002056494 0.016332006 0.004827447 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1136.84145393218 -1136.84145584948 -0.000001917303 -1136.84145584770 0.000000001778 -1136.84145587586 -0.000000028158 -1136.84145587649 -0.000000000630 -1136.84145587686 -0.000000000364 -1136.84145587690 -0.000000000042 -1136.84145587679 0.000000000110 -1136.84145588 8 1.132202014708e+03 -6.931194700501e+03 2.524789035380e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245822358 LenY= 4245378136 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) PT187827.900S 2021-12-24T13:29:14.000 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 42 43 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.095630 -0.102805 -0.434432 0.060911 0.082833 -0.127992 0.297155 -0.209797 -1.020634 -0.691076 -0.450745 -0.372365 1.078827 0.253990 -0.266827 -0.083927 -0.507829 -0.360579 -0.195515 0.933758 -0.940997 -0.042684 -0.132730 -0.293997 0.173937 0.179075 0.222543 0.165707 0.170404 0.164837 0.164222 0.192091 0.179132 0.160929 0.169547 0.159223 0.330667 0.161535 0.189008 0.244650 0.204085 0.188505 0.202992 -0.00000 -24.70293 -24.70108 -19.10753 -14.41524 -14.35752 -14.35642 -10.35046 -10.29967 -10.22765 -10.22582 -10.22309 -10.20857 -10.19835 -10.18855 -10.17983 -10.17761 -10.17593 -10.17504 -10.17414 -10.17315 -10.17266 -10.16601 -10.16300 -10.16170 -1.26617 -1.20934 -1.08007 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0.18674 0.18811 0.19037 0.19346 0.19616 0.20022 0.20076 0.20178 0.20348 0.20485 0.20732 0.20925 0.21115 0.21480 0.21786 0.21991 0.22251 0.22650 0.22841 0.23008 0.23473 0.23590 0.23799 0.24036 0.24192 0.24789 0.24915 0.25335 0.25455 0.25827 0.26198 0.26458 0.26671 0.26873 0.27322 0.27859 0.27982 0.28245 0.28513 0.28877 0.29217 0.29437 0.29616 0.30009 0.30353 0.30724 0.31264 0.31350 0.31977 0.32091 0.32676 0.32870 0.33453 0.33576 0.33971 0.34622 0.34944 0.35353 0.36001 0.36192 0.36632 0.36903 0.36988 0.37289 0.37807 0.37973 0.38618 0.38769 0.39052 0.40183 0.40305 0.40701 0.41051 0.42056 0.42600 0.42907 0.43863 0.44117 0.44916 0.45690 0.46760 0.47288 0.47945 0.48264 0.48786 0.48969 0.50167 0.50407 0.51356 0.52465 0.52797 0.53604 0.54495 0.55146 0.55313 0.55829 0.56203 0.56410 0.56942 0.57817 0.58785 0.59652 0.60222 0.60400 0.60962 0.61726 0.62402 0.62750 0.62893 0.63853 0.64340 0.65006 0.65432 0.65727 0.66007 0.66855 0.67723 0.68063 0.68259 0.68472 0.69150 0.69581 0.70094 0.70486 0.70846 0.70966 0.71061 0.71380 0.71945 0.72520 0.73247 0.73442 0.74396 0.74845 0.75007 0.75460 0.76091 0.76222 0.76903 0.77442 0.78260 0.78817 0.79209 0.79801 0.80782 0.81180 0.81943 0.82582 0.83023 0.83707 0.84377 0.84430 0.85802 0.86682 0.87610 0.87980 0.88169 0.88782 0.90011 0.90401 0.90743 0.92590 0.93333 0.93645 0.94671 0.95113 0.95629 0.97058 0.97321 0.98234 0.99607 1.00247 1.01107 1.01763 1.02519 1.03818 1.04348 1.05172 1.05293 1.06601 1.07875 1.08242 1.09058 1.10722 1.11558 1.12253 1.13080 1.13332 1.14722 1.15803 1.16624 1.18611 1.19798 1.21037 1.21308 1.24173 1.24879 1.25909 1.27669 1.28475 1.29659 1.30003 1.31495 1.31910 1.32239 1.34112 1.34710 1.36683 1.37349 1.38191 1.39582 1.40586 1.41666 1.43125 1.43735 1.44524 1.44907 1.45505 1.46524 1.47841 1.49523 1.50375 1.50863 1.51553 1.51937 1.52260 1.52859 1.54423 1.54731 1.55082 1.55627 1.56104 1.56794 1.56939 1.57695 1.58262 1.58331 1.59402 1.59479 1.60896 1.61408 1.62242 1.62739 1.63786 1.64279 1.64926 1.65658 1.66660 1.67171 1.67600 1.68020 1.69312 1.71014 1.72091 1.72718 1.73765 1.73952 1.74643 1.76054 1.76317 1.76720 1.77587 1.78891 1.79037 1.79816 1.80869 1.81864 1.82966 1.83014 1.84361 1.85006 1.86206 1.86562 1.87186 1.88325 1.89040 1.90236 1.90576 1.91992 1.92393 1.93079 1.93786 1.94152 1.94968 1.95410 1.96475 1.97112 1.97236 1.99149 1.99565 2.01512 2.01651 2.04090 2.04364 2.04733 2.05554 2.06906 2.07374 2.08153 2.08423 2.08753 2.09306 2.10392 2.12698 2.13869 2.14868 2.16341 2.17782 2.18009 2.19253 2.20990 2.22205 2.23007 2.23240 2.23888 2.25401 2.27353 2.28965 2.30455 2.32482 2.34000 2.35015 2.37100 2.38352 2.39188 2.39673 2.40228 2.42556 2.42992 2.44752 2.45411 2.46806 2.47428 2.48286 2.48816 2.49744 2.50959 2.51599 2.53245 2.54226 2.58211 2.58692 2.59320 2.60783 2.61505 2.63917 2.64575 2.65099 2.66772 2.67572 2.68257 2.69283 2.70928 2.71765 2.72365 2.72971 2.73439 2.75251 2.75889 2.76118 2.77603 2.78478 2.79155 2.79546 2.80457 2.81408 2.82690 2.83295 2.84473 2.85288 2.86302 2.86848 2.87431 2.88468 2.89196 2.90696 2.91625 2.91863 2.92611 2.94001 2.94665 2.95419 2.96905 2.97172 2.98227 2.99052 2.99502 3.00850 3.03106 3.03848 3.04856 3.05317 3.06273 3.08646 3.11124 3.13590 3.15480 3.17562 3.19084 3.20479 3.22165 3.24855 3.27257 3.31180 3.32707 3.34990 3.37417 3.38642 3.39789 3.42992 3.43726 3.46838 3.50643 3.50837 3.54894 3.56409 3.57791 3.59299 3.61223 3.62863 3.63863 3.68176 3.69071 3.72575 3.73842 3.76063 3.77231 3.78361 3.79886 3.82631 3.83186 3.85186 3.86345 3.88890 3.89770 3.95181 3.95725 4.00853 4.01194 4.03305 4.06095 4.07390 4.08090 4.10313 4.13415 4.14770 4.19611 4.22584 4.29853 4.36360 4.38062 4.44326 4.53960 4.61191 4.65611 4.77399 4.85178 4.88714 4.90549 4.98890 5.11618 5.13716 5.28987 5.43770 5.81566 6.37604 6.39476 6.40808 6.48335 6.58379 6.68046 23.62374 23.67551 23.77864 23.87350 23.89204 23.89618 23.92083 23.93347 23.93824 23.95858 23.97101 23.97812 24.01021 24.01638 24.07297 24.10070 24.11627 24.19244 35.51169 35.57906 35.65755 50.04032 66.76983 66.83278 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.111371 -0.114651 -0.432209 0.095120 0.081686 -0.103744 0.249309 -0.192105 -0.896181 -0.667138 -0.459477 -0.382039 1.145715 0.165285 -0.373330 -0.119000 -0.512827 -0.261065 -0.371904 1.127102 -0.982089 -0.177666 -0.069651 -0.286190 0.170514 0.181231 0.218984 0.165478 0.171452 0.166430 0.165410 0.196332 0.186160 0.162148 0.167745 0.162205 0.327210 0.164654 0.193679 0.251687 0.205101 0.188275 0.203726 -0.00000 -1.78232574e+00 1.60590729e+00 2.24699031e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5302 4.0818 0.5711 6.1246 -103.9774 -146.3614 -142.2266 -4.0728 11.5492 -0.8470 26.8777 -15.5062 -11.3715 -4.0728 11.5492 -0.8470 -146.8483 -9.3708 46.0645 -4.5625 10.3696 -63.8182 -42.8286 17.0200 2.2171 20.2105 -5237.5498 -2332.4141 -1539.9107 -102.3718 282.5945 -23.6290 36.6412 -3.9582 -60.3630 -1423.9614 -1193.2810 -650.4624 14.6698 -47.6708 4.3035 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1136.8414559 4.609E-9 3.946E-6 20.302204,-11.489836,-8.812368,-0.7159629,8.556534,-0.7010996 C01 [X(C18H19F2N3O1)] 1.7893381 1.559711 0.4143472 0.000013343 -0.000005090 0.000000441 0.000001160 -0.000002395 0.000002235 -0.000000130 0.000003952 -0.000002624 0.000001102 0.000003880 0.000001168 -0.000004152 0.000008689 -0.000011082 0.000000371 -0.000004268 0.000011396 -0.000001156 -0.000000260 -0.000015643 0.000003427 0.000004397 -0.000002259 0.000000027 0.000001695 0.000005145 0.000000458 0.000000001 -0.000002584 -0.000004401 -0.000003149 0.000002662 -0.000003738 0.000006148 -0.000005022 0.000001274 -0.000004266 -0.000002424 -0.000005308 -0.000001457 0.000001174 0.000001881 0.000003307 0.000000304 0.000000459 0.000005154 -0.000000991 0.000001113 -0.000002229 0.000002626 -0.000005194 0.000004951 -0.000000777 -0.000002331 -0.000008522 0.000005545 0.000006074 0.000002808 0.000002122 0.000005740 -0.000003937 0.000003305 -0.000001233 -0.000007444 0.000003227 -0.000012706 0.000004520 0.000001247 -0.000002986 -0.000001615 0.000002269 0.000002002 -0.000000706 0.000001166 0.000000083 0.000001243 -0.000001157 0.000003251 -0.000000782 -0.000000154 0.000003444 0.000002041 -0.000000765 0.000001366 -0.000001501 -0.000003592 0.000001272 0.000003928 -0.000003007 0.000001850 -0.000000174 -0.000005001 0.000001437 0.000000656 0.000002464 -0.000001821 0.000002890 0.000000167 0.000000485 -0.000000586 -0.000002385 -0.000002096 0.000000731 0.000003104 -0.000000353 0.000001932 -0.000001102 -0.000003840 -0.000004767 -0.000000117 -0.000000867 0.000001781 0.000001959 -0.000000985 -0.000000520 0.000001530 0.000003783 -0.000006139 -0.000001249 0.000000472 -0.000002769 -0.000000086 -0.000001962 0.000001177 0.000002125 -0.000000614 -0.000003305 0.000004640 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9767,1.0587,-2.2444;1.4934,-.9831,-2.8892;.3763,-2.0691,1.4052;-.4385,-.8221,-.3352;4.0167,-.2196,.5981;3.8042,.1642,-.6752;-1.5151,2.2493,.1322;-1.3132,1.865,1.5643;-2.2284,1.318,-.841;-2.8941,2.5916,-.3787;-.6533,2.8387,2.5133;.0799,1.5905,2.0757;-2.7286,-.0274,-.4177;-1.8227,-1.0807,-.1736;-4.0943,-.2861,-.2757;-2.288,-2.3502,.1827;-4.563,-1.5446,.0984;-3.6547,-2.5774,.3241;.5624,-1.2801,.4694;1.9193,-.7653,.1911;2.5361,-.1531,-.9334;2.9256,-.7839,1.1475;2.028,.145,-2.2972;5.3195,-.0107,1.2211;-.6885,2.8099,-.2947;-2.1045,1.2534,1.9858;-1.8304,1.3395,-1.853;-3.7129,2.4939,.326;-3.0042,3.399,-1.0931;-1.02,2.889,3.5323;-.3194,3.7863,2.1039;.8971,1.7074,1.3728;.2161,.7893,2.7929;-4.7976,.5184,-.4575;-1.5835,-3.1537,.343;-5.6277,-1.7173,.2064;-.2209,-.0065,-.8915;-4.0048,-3.5645,.604;2.9181,-1.1421,2.1638;2.7931,.5541,-2.9539;5.5651,1.051,1.2045;5.2662,-.3592,2.2502;6.0797,-.5739,.6798; Gaussian 16 GINC-CIBELES2-301 APULGAR Optimization sedaxane_cis/ CONF3 water EM64L-G16RevC.01 123 C1[X(C18H19F2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9767,1.0587,-2.2444;1.4934,-.9831,-2.8892;.3763,-2.0691,1.4052;-.4385,-.8221,-.3352;4.0167,-.2196,.5981;3.8042,.1642,-.6752;-1.5151,2.2493,.1322;-1.3132,1.865,1.5643;-2.2284,1.318,-.841;-2.8941,2.5916,-.3787;-.6533,2.8387,2.5133;.0799,1.5905,2.0757;-2.7286,-.0274,-.4177;-1.8227,-1.0807,-.1736;-4.0943,-.2861,-.2757;-2.288,-2.3502,.1827;-4.563,-1.5446,.0984;-3.6547,-2.5774,.3241;.5624,-1.2801,.4694;1.9193,-.7653,.1911;2.5361,-.1531,-.9334;2.9256,-.7839,1.1475;2.028,.145,-2.2972;5.3195,-.0107,1.2211;-.6885,2.8099,-.2947;-2.1045,1.2534,1.9858;-1.8304,1.3395,-1.853;-3.7129,2.4939,.326;-3.0042,3.399,-1.0931;-1.02,2.889,3.5323;-.3194,3.7863,2.1039;.8971,1.7074,1.3728;.2161,.7893,2.7929;-4.7976,.5184,-.4575;-1.5835,-3.1537,.343;-5.6277,-1.7173,.2064;-.2209,-.0065,-.8915;-4.0048,-3.5645,.604;2.9181,-1.1421,2.1638;2.7931,.5541,-2.9539;5.5651,1.051,1.2045;5.2662,-.3592,2.2502;6.0797,-.5739,.6798; Optimization sedaxane_cis/ CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/water/CONF3/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 14 19 37 6 22 24 21 8 9 10 25 11 12 26 10 13 27 28 29 12 30 31 32 33 14 15 16 17 34 18 35 18 36 38 20 21 22 23 39 40 41 42 43 1.3939 1.3816 1.2381 1.4174 1.3635 1.0109 1.3468 1.3457 1.4591 1.3325 1.4965 1.5241 1.5099 1.0863 1.5114 1.5092 1.0853 1.5096 1.4965 1.0877 1.0847 1.0837 1.5124 1.0841 1.0849 1.0842 1.0839 1.4106 1.3971 1.3982 1.3941 1.0839 1.3927 1.0806 1.3938 1.084 1.0841 1.4777 1.4211 1.3885 1.4855 1.0776 1.0882 1.0899 1.0879 1.09 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 14 19 6 6 22 5 8 8 8 9 10 7 7 7 11 12 7 7 10 10 13 7 7 9 9 28 8 8 12 12 30 8 8 11 11 32 9 9 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 41 41 42 4 4 4 5 5 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 37 37 22 24 24 21 9 10 25 25 25 11 12 26 26 26 13 27 13 27 27 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 17 38 38 4 20 20 21 22 22 20 23 23 20 39 39 2 21 40 21 40 40 41 42 43 42 43 43 126.036 114.8491 115.9537 112.1828 120.2464 127.5701 105.3941 121.1499 120.3518 113.9516 114.8677 116.4256 119.6267 119.7062 114.7044 115.9495 116.041 121.6794 114.2557 121.6311 115.4411 113.7803 116.6891 118.9922 117.1233 118.1315 114.7536 118.1894 117.3996 118.3111 117.5429 114.7271 117.1589 118.3324 117.6436 118.6502 114.4617 120.3699 121.4626 118.1581 118.1128 121.3116 120.5539 121.5384 118.669 119.7917 120.0373 119.7352 120.227 119.5553 120.0525 120.3912 120.1457 119.4542 120.3988 123.3497 120.1615 116.4797 134.2387 122.0786 103.6658 111.2444 117.1019 131.6343 107.5084 122.0069 130.4744 105.0515 110.7765 107.8603 111.2141 108.6883 112.8932 109.5252 108.3156 109.6776 109.7301 109.7942 109.7758 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D95 D96 D97 D98 D99 D100 D101 D102 D103 19 19 37 37 14 14 37 37 22 24 6 6 24 24 6 6 6 22 22 22 5 5 9 9 9 10 10 10 25 25 25 8 8 25 25 8 8 25 25 7 7 26 26 7 7 26 26 13 13 27 27 7 7 10 10 27 27 30 30 31 31 9 9 15 15 9 9 14 14 4 4 13 13 13 13 34 34 14 14 35 35 15 15 36 36 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 14 14 14 14 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 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 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 13 16 13 16 3 20 3 20 21 21 20 39 20 39 41 42 43 41 42 43 20 23 11 12 26 11 12 26 11 12 26 13 27 13 27 28 29 28 29 30 31 30 31 32 33 32 33 28 29 28 29 14 15 14 15 14 15 32 33 32 33 4 16 4 16 17 34 17 34 18 35 18 35 18 36 18 36 17 38 17 38 16 38 16 38 21 22 21 22 6 23 6 23 5 39 5 39 1 2 40 1 2 40 140.1035 -41.582 -18.8573 159.4572 5.1895 -173.7161 163.9474 -14.9581 0.7117 -179.5876 -0.6112 -179.555 179.715 0.7712 58.5484 178.1974 -62.0091 -121.8013 -2.1523 117.6412 -0.535 -179.1206 -177.4283 112.1987 -32.769 -106.6826 -177.0557 37.9766 38.8484 -31.5247 -176.4923 -1.3812 -144.2994 142.0353 -0.8829 -2.9901 141.5337 -147.71 -3.1862 142.569 -1.7585 -1.6691 -145.9966 1.3491 -142.2945 145.8687 2.2251 3.8511 -139.9864 148.6822 4.8447 -72.5371 108.6011 -144.0972 37.0409 70.5408 -108.321 -145.0494 -0.0827 -0.2835 144.6832 0.2737 -178.0541 179.1725 0.8447 178.9949 -1.3511 0.1087 179.7627 -179.4927 0.2262 -1.2191 178.4999 -0.6878 179.6854 179.662 0.0352 0.6286 -179.7891 -179.0889 0.4933 0.3147 -179.2636 179.9402 0.3619 161.4536 -20.3092 -19.6038 158.6335 178.646 -3.0388 0.183 178.4983 -178.4509 0.3718 0.2495 179.0722 -118.1549 125.4088 2.9284 63.609 -52.8273 -175.3076 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00179 0.00290 0.00466 0.00687 0.00815 0.00890 0.00978 0.01281 0.01431 0.01554 0.01663 0.01707 0.01724 0.01746 0.01755 0.01826 0.01886 0.02034 0.02053 0.02136 0.02237 0.02437 0.02521 0.02646 0.02762 0.02859 0.02942 0.03136 0.03239 0.03305 0.03348 0.04793 0.04977 0.05111 0.05619 0.05719 0.05761 0.05861 0.05910 0.06044 0.06570 0.06784 0.06998 0.07408 0.08404 0.09558 0.10356 0.10839 0.11540 0.11661 0.12145 0.12363 0.13197 0.13875 0.14299 0.14588 0.14952 0.15761 0.16238 0.16581 0.17784 0.17903 0.18655 0.18971 0.19199 0.19283 0.19380 0.20370 0.20749 0.21456 0.21931 0.22126 0.22643 0.23151 0.24145 0.24298 0.25172 0.25785 0.26184 0.27009 0.27550 0.29394 0.31394 0.31732 0.32631 0.32857 0.34117 0.34249 0.34333 0.34575 0.34663 0.34733 0.34885 0.34925 0.35063 0.35142 0.35162 0.35191 0.35350 0.35420 0.35453 0.35704 0.35800 0.36138 0.36546 0.36620 0.37583 0.39016 0.39506 0.41416 0.42116 0.42846 0.44836 0.45658 0.46067 0.47047 0.48582 0.50346 0.51308 0.55769 0.64931 0.71613 Angle between quadratic step and forces= 81.91 degrees. 1 2 3 0.00154476 0.00000508 0.00000000 0.00000490 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.63400 2.61080 2.33962 2.67844 2.57658 1.91041 2.54512 2.54298 2.75728 2.51814 2.82788 2.88021 2.85331 2.05281 2.85605 2.85190 2.05098 2.85271 2.82803 2.05545 2.04972 2.04788 2.85802 2.04874 2.05011 2.04883 2.04822 2.66566 2.64021 2.64225 2.63453 2.04834 2.63182 2.04195 2.63389 2.04853 2.04858 2.79241 2.68557 2.62380 2.80726 2.03639 2.05645 2.05954 2.05581 2.05985 2.19974 2.00449 2.02377 1.95796 2.09869 2.22652 1.83947 2.11447 2.10053 1.98883 2.00482 2.03201 2.08788 2.08927 2.00197 2.02370 2.02530 2.12371 1.99414 2.12286 2.01483 1.98584 2.03661 2.07681 2.04419 2.06178 2.00283 2.06279 2.04901 2.06492 2.05151 2.00237 2.04481 2.06529 2.05327 2.07084 1.99773 2.10085 2.11992 2.06225 2.06146 2.11729 2.10406 2.12125 2.07116 2.09076 2.09505 2.08977 2.09836 2.08663 2.09531 2.10122 2.09694 2.08487 2.10136 2.15286 2.09721 2.03296 2.34291 2.13067 1.80931 1.94158 2.04381 2.29745 1.87637 2.12942 2.27721 1.83349 1.93341 1.88252 1.94105 1.89697 1.97036 1.91157 1.89046 1.91424 1.91515 1.91627 1.91595 2.44527 -0.72574 -0.32912 2.78305 0.09057 -3.03192 2.86142 -0.26107 0.01242 -3.13440 -0.01067 -3.13383 3.13662 0.01346 1.02186 3.11013 -1.08226 -2.12583 -0.03756 2.05323 -0.00934 -3.12624 -3.09671 1.95824 -0.57193 -1.86196 -3.09020 0.66282 0.67803 -0.55021 -3.08037 -0.02411 -2.51850 2.47898 -0.01541 -0.05219 2.47023 -2.57803 -0.05561 2.48830 -0.03069 -0.02913 -2.54812 0.02355 -2.48351 2.54589 0.03883 0.06721 -2.44322 2.59499 0.08456 -1.26601 1.89545 -2.51497 0.64649 1.23117 -1.89056 -2.53159 -0.00144 -0.00495 2.52520 0.00478 -3.10763 3.12715 0.01474 3.12405 -0.02358 0.00190 3.13745 -3.13274 0.00395 -0.02128 3.11541 -0.01201 3.13610 3.13569 0.00061 0.01097 -3.13791 -3.12569 0.00861 0.00549 -3.12874 3.14055 0.00632 2.81790 -0.35446 -0.34215 2.76868 3.11796 -0.05304 0.00319 3.11538 -3.11455 0.00649 0.00436 3.12540 -2.06219 2.18880 0.05111 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-0.00011 -0.00040 0.00014 0.00010 0.00012 0.00008 0.00004 0.00007 0.00010 0.00005 0.00008 -0.00013 -0.00007 -0.00010 -0.00005 0.00008 0.00006 0.00009 0.00007 -0.00007 -0.00010 -0.00005 -0.00009 0.00005 0.00001 0.00003 -0.00001 0.00005 0.00001 0.00010 0.00006 -0.00005 -0.00011 -0.00007 -0.00013 -0.00011 -0.00018 0.00011 0.00006 0.00009 0.00004 -0.00003 -0.00005 0.00003 0.00001 0.00005 0.00007 -0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00021 -0.00037 -0.00026 -0.00041 -0.00014 0.00019 -0.00001 0.00033 0.00025 0.00014 0.00013 0.00002 0.00098 0.00097 0.00098 0.00063 0.00062 0.00063 2.63397 2.61078 2.33961 2.67845 2.57658 1.91040 2.54509 2.54300 2.75728 2.51813 2.82789 2.88019 2.85331 2.05281 2.85604 2.85188 2.05098 2.85271 2.82802 2.05545 2.04972 2.04788 2.85801 2.04874 2.05011 2.04883 2.04822 2.66565 2.64020 2.64223 2.63453 2.04834 2.63182 2.04194 2.63387 2.04853 2.04858 2.79243 2.68556 2.62379 2.80727 2.03639 2.05646 2.05949 2.05581 2.05989 2.19978 2.00447 2.02380 1.95797 2.09871 2.22648 1.83947 2.11441 2.10046 1.98884 2.00488 2.03208 2.08792 2.08932 2.00195 2.02368 2.02526 2.12370 1.99411 2.12290 2.01481 1.98584 2.03656 2.07683 2.04421 2.06177 2.00284 2.06284 2.04898 2.06495 2.05146 2.00238 2.04487 2.06526 2.05327 2.07082 1.99773 2.10083 2.11994 2.06225 2.06143 2.11732 2.10406 2.12124 2.07117 2.09075 2.09504 2.08978 2.09835 2.08663 2.09531 2.10123 2.09694 2.08486 2.10136 2.15286 2.09722 2.03295 2.34289 2.13068 1.80931 1.94158 2.04384 2.29743 1.87636 2.12942 2.27723 1.83351 1.93338 1.88254 1.94106 1.89696 1.97036 1.91138 1.89045 1.91442 1.91515 1.91630 1.91594 2.44536 -0.72563 -0.32913 2.78307 0.09059 -3.03186 2.86153 -0.26092 0.01263 -3.13547 -0.01089 -3.13395 3.13779 0.01473 1.01587 3.10401 -1.08829 -2.13332 -0.04518 2.04571 -0.00945 -3.12664 -3.09657 1.95833 -0.57180 -1.86188 -3.09017 0.66288 0.67813 -0.55015 -3.08029 -0.02423 -2.51857 2.47888 -0.01546 -0.05211 2.47029 -2.57794 -0.05554 2.48823 -0.03079 -0.02918 -2.54821 0.02359 -2.48349 2.54591 0.03883 0.06726 -2.44322 2.59509 0.08462 -1.26606 1.89533 -2.51504 0.64635 1.23106 -1.89074 -2.53148 -0.00138 -0.00486 2.52524 0.00474 -3.10768 3.12718 0.01475 3.12410 -0.02351 0.00189 3.13746 -3.13276 0.00395 -0.02128 3.11543 -0.01200 3.13612 3.13568 0.00062 0.01096 -3.13790 -3.12572 0.00859 0.00550 -3.12875 3.14054 0.00629 2.81768 -0.35483 -0.34241 2.76827 3.11782 -0.05284 0.00318 3.11571 -3.11431 0.00663 0.00449 3.12542 -2.06121 2.18977 0.05209 1.11081 -0.92139 -3.05906 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.011945 0.001545 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.927243e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 642 A 642 1016 666 87 87 2137.3989295434 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0480174669 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.202664 0.000000 4.843836 4.568240 0.000000 3.030682 3.206383 2.290831 0.000000 4.353794 4.371624 4.162324 4.591671 0.000000 3.355170 3.399653 4.589865 4.369149 1.346821 0.000000 3.643475 5.350563 4.883263 3.288013 6.075717 5.770219 0.000000 4.516580 5.985133 4.284427 3.404930 5.804057 5.839191 1.496450 0.000000 3.508470 4.831372 4.827205 2.835401 6.590662 6.144209 1.524143 2.630969 0.000000 4.562216 6.191242 5.966549 4.205377 7.524445 7.130804 1.509907 2.608192 1.509592 0.000000 5.334859 6.957116 5.135633 4.643480 5.901787 6.098348 2.599936 1.511357 4.005530 3.666859 0.000000 4.444035 5.768071 3.732263 3.449879 4.578003 4.844814 2.599080 1.509159 3.729491 3.983855 1.512397 0.000000 4.271514 4.984695 4.139064 2.425484 6.824146 6.540763 2.637865 3.084313 1.496527 2.624514 4.594828 4.089311 0.000000 4.086797 4.287261 2.881791 1.417371 5.952804 5.784798 3.358122 3.457857 2.522691 3.830914 4.893733 3.976703 1.410605 0.000000 5.603451 6.207897 5.098052 3.695302 8.158207 7.921410 3.639566 3.968277 2.524720 3.119618 5.420628 5.145328 1.397141 2.408710 0.000000 5.307473 5.060049 2.944765 2.454342 6.667925 6.646302 4.664243 4.541668 3.808854 5.010389 5.918519 4.971845 2.439279 1.398217 2.780901 0.000000 6.553966 6.776538 5.136064 4.209697 8.695830 8.574946 4.866658 4.933096 3.811525 4.485649 6.350660 5.940969 2.435831 2.792593 1.394131 2.414942 0.000000 6.424046 6.274559 4.204267 3.722866 8.030277 8.009442 5.283156 5.172593 4.308870 5.271736 6.567773 5.864033 2.812561 2.417457 2.408986 1.392697 1.393794 0.000000 3.606403 3.497890 1.238075 1.363469 3.615743 3.729053 4.109273 3.821990 4.031822 5.258949 4.756020 3.324550 3.631396 2.478264 4.819504 3.058099 5.145621 4.414542 0.000000 3.185371 3.117150 2.356858 2.416462 2.205197 2.273252 4.570132 4.387767 4.754793 5.895917 4.999977 3.533316 4.745303 3.772868 6.050601 4.495851 6.529599 5.862636 1.477682 0.000000 2.370369 2.366623 3.715456 3.106994 2.131295 1.332540 4.829008 5.012764 4.987247 6.109669 5.568045 4.257597 5.291378 4.520663 6.664174 5.417005 7.307371 6.766387 2.670824 1.421140 0.000000 4.324120 4.287816 2.866545 3.676564 1.345689 2.234590 5.472768 5.015715 5.910623 6.898727 5.272349 3.820601 5.915437 4.937545 7.179943 5.528577 7.599886 6.869848 2.508103 1.388454 2.209028 0.000000 1.393852 1.381574 4.619254 3.296652 3.531397 2.405442 4.783680 5.388178 4.648981 5.821806 6.130751 5.000579 5.117347 4.565027 6.461698 5.568010 7.213497 6.824595 3.439867 2.651730 1.485540 3.678888 0.000000 5.657969 5.698993 5.357857 6.019581 1.459088 2.433642 7.280488 6.901331 7.936498 8.763273 6.742688 5.545018 8.213315 7.355334 9.536000 8.026535 10.063674 9.377060 4.980606 3.632092 3.522739 2.516785 4.820416 0.000000 3.104937 5.087125 5.275256 3.640858 5.666946 5.227714 1.086301 2.176989 2.212593 2.218057 2.808385 2.774204 3.496867 4.054432 4.602762 5.423429 5.842009 6.181056 4.344729 4.451776 4.425504 5.296896 4.300080 6.808016 0.000000 5.236979 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5.572899 5.391508 6.606236 6.957139 3.494984 2.237773 4.801399 4.347018 1.084148 2.240083 5.198794 5.489666 5.833808 6.346424 6.633341 6.864120 5.409842 5.758222 6.468616 5.894554 7.127600 7.344384 3.842177 2.498655 5.662082 4.205688 5.058739 0.000000 5.294027 7.138887 5.937783 5.215415 6.092319 6.151997 2.771234 2.229402 4.290538 3.770942 1.084870 2.231972 5.167906 5.579811 6.041247 6.724787 7.102729 7.401947 5.395973 5.420961 5.735627 5.686031 6.175619 6.855145 2.615886 3.101031 4.891520 4.043142 4.192697 1.826551 0.000000 3.675704 5.075308 3.812426 3.331628 3.747793 3.876534 2.766122 2.224136 3.849779 4.268808 2.232577 1.084196 4.400168 4.190728 5.621867 5.293910 6.481715 6.338672 3.138984 2.924997 3.386207 3.220631 4.145912 4.746869 2.551466 3.097063 4.240332 4.792308 4.915434 3.120107 2.517095 0.000000 5.101463 6.087601 3.181512 3.579150 4.503361 5.029297 3.493945 2.237171 4.411302 4.793781 2.243664 1.083872 4.432409 4.056277 5.399243 4.789575 5.962124 5.693229 3.130612 3.476655 4.489531 3.538925 5.441210 5.399619 3.799255 2.500395 5.106390 4.942454 5.681627 2.546241 3.121363 1.823038 0.000000 6.068525 6.909698 6.077288 4.562152 8.907930 8.611860 3.757413 4.247600 2.717939 2.815574 5.602188 5.599682 2.140091 3.389357 1.083935 3.864833 2.149451 3.391349 5.729131 6.869076 7.379665 7.994955 7.078953 10.269031 4.707722 3.709758 3.380174 2.386073 3.452295 5.984012 6.106908 6.098614 5.981233 0.000000 5.567157 4.962415 2.478978 2.684644 6.327438 6.408821 5.407538 5.172216 4.670548 5.936927 6.440877 5.317563 3.415227 2.149729 3.861343 1.080551 3.395081 2.149975 2.851555 4.242265 5.253877 5.157021 5.558246 7.635513 6.064071 4.732089 5.007258 6.035797 6.857031 6.855943 7.270636 5.553797 4.978766 4.945254 0.000000 7.571746 7.799532 6.132610 5.293660 9.767935 9.658150 5.714271 5.769923 4.676107 5.136308 7.129092 6.856604 3.413230 3.876608 2.152306 3.399304 1.084035 2.155585 6.211130 7.606817 8.390079 8.655416 8.267153 11.125846 6.718919 4.940033 5.291995 4.627721 5.894819 7.315101 7.878369 7.460754 6.864627 2.475562 4.293939 0.000000 2.097398 2.807728 3.144126 1.010946 4.496834 4.034517 2.794920 3.275096 2.405622 3.762883 4.458097 3.382976 2.552222 2.057968 3.931991 3.304512 4.711699 4.458551 2.021769 2.515496 2.761124 3.829082 2.656330 5.929458 2.916673 3.662510 2.308046 4.464157 4.402819 5.347177 4.833924 3.051906 3.794558 4.627107 3.644949 5.776394 0.000000 7.369024 7.006875 4.698100 4.595796 8.691012 8.747640 6.342002 6.135641 5.392820 6.332182 7.475239 6.739785 3.896588 3.396381 3.395536 2.144663 2.155687 1.084060 5.108445 6.565114 7.535517 7.487160 7.653180 9.997683 7.241505 5.360236 5.900359 6.071839 7.236836 7.689720 8.358583 7.239694 6.446937 4.292448 2.469772 2.490767 5.405014 0.000000 5.295701 5.252400 2.809969 4.196982 2.123516 3.248369 5.939902 5.225461 6.447259 7.361168 5.359485 3.940791 6.308138 5.286053 7.473788 5.699806 7.771434 6.974728 2.905067 2.243090 3.273656 1.077610 4.727495 2.817005 5.888134 5.567490 6.696420 7.782572 8.142608 5.799261 5.896879 3.581901 3.380405 8.316280 5.256110 8.786015 4.525208 7.498565 0.000000 2.014315 2.014065 5.632439 4.381222 3.835752 2.523259 5.564089 6.244557 5.501246 6.567189 6.854786 5.807945 6.104130 5.631063 7.437387 6.640100 8.236164 7.882038 4.478828 3.520734 2.156113 4.316210 1.088224 4.912463 4.927622 6.991194 4.817277 7.539835 6.720462 7.878022 6.761365 4.862665 6.302586 7.990741 6.616061 9.276757 3.694878 8.708257 5.392974 0.000000 5.740031 6.121616 6.058021 6.474794 2.092773 2.724050 7.260559 6.935632 8.061868 8.742926 6.601374 5.580084 8.519444 7.811721 9.863191 8.618778 10.513790 9.947154 5.567899 4.197418 3.898173 3.215187 5.059033 1.089864 6.666973 7.712019 8.007849 9.430548 9.177375 7.222288 6.551159 4.716964 5.586060 10.508636 8.338138 11.573245 6.244101 10.641779 3.568839 5.022274 0.000000 6.372709 6.405949 5.248714 6.280326 2.076072 3.312045 7.568151 6.978948 8.278721 9.066950 6.733285 5.543398 8.434765 7.526447 9.695556 8.081078 10.131561 9.392156 5.113196 3.950565 4.199003 2.621981 5.605265 1.087888 7.209598 7.549723 8.371647 9.615992 9.679917 7.191092 6.957379 4.912253 5.207460 10.458565 7.639677 11.166882 6.332640 9.946631 2.476632 5.833829 1.780963 0.000000 6.103873 5.825755 5.940648 6.601490 2.094800 2.749358 8.121130 7.834909 8.655472 9.574521 7.768026 6.529226 8.893303 7.964515 10.222830 8.568593 10.702734 9.944846 5.566331 4.193473 3.916293 3.195550 5.078995 1.090026 7.629468 8.486882 8.523351 10.268046 10.071973 8.398550 7.873236 5.704803 6.380155 10.991033 8.092823 11.772708 6.518322 10.518924 3.538491 5.027785 1.783413 1.781596 0.000000 C18H19F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0326,.0566,2.4722;-1.5598,-2.0676,2.2239;-.3648,-1.3246,-2.1222;.4178,-.897,-.0121;-4.0201,.0631,-.6948;-3.8308,-.1045,.6281;1.5012,2.0922,.8257;1.3254,2.3236,-.6423;2.1972,.8412,1.3487;2.8706,2.1881,1.4545;.6823,3.6033,-1.1251;-.0581,2.29,-1.2442;2.7057,-.22,.4241;1.8048,-1.0773,-.2417;4.0738,-.4082,.2122;2.2771,-2.0961,-1.0748;4.5499,-1.4097,-.6328;3.6463,-2.2557,-1.2734;-.5681,-.982,-.95;-1.9301,-.6152,-.5093;-2.5674,-.508,.7564;-2.9189,-.2371,-1.4076;-2.0841,-.7926,2.132;-5.3115,.5159,-1.2009;.6667,2.4369,1.4296;2.1245,1.9303,-1.2625;1.7811,.4528,2.2756;3.702,2.3793,.7846;2.9673,2.6353,2.4369;1.0673,4.0604,-2.0297;.3405,4.3054,-.3719;-.8879,2.1172,-.5681;-.1809,1.8499,-2.2271;4.7733,.2483,.7167;1.576,-2.7605,-1.5592;5.6164,-1.5311,-.7838;.1898,-.3759,.8236;4.0019,-3.0466,-1.924;-2.8929,-.1519,-2.4815;-2.8612,-.6801,2.8854;-5.5579,1.4811,-.7588;-5.2395,.6147,-2.2819;-6.0811,-.2133,-.9477; 0.3621718 0.1713331 0.1606853 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= 642 RedAO= T EigKep= 1.36D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 7.16D-07 NBFU= 639 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= 664 664 664 664 664 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.84145587683 -1136.84145587684 -0.000000000003 -1136.84145588 2 1.132202014082e+03 -6.931194700750e+03 2.524789036256e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245822358 LenY= 4245378136 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13333 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.80D-14 1.00D-09 XBig12= 3.10D+02 8.58D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.80D-14 1.00D-09 XBig12= 4.67D+01 1.75D+00. 129 vectors produced by pass 2 Test12= 4.80D-14 1.00D-09 XBig12= 5.40D-01 1.03D-01. 129 vectors produced by pass 3 Test12= 4.80D-14 1.00D-09 XBig12= 2.19D-03 6.22D-03. 129 vectors produced by pass 4 Test12= 4.80D-14 1.00D-09 XBig12= 5.29D-06 1.42D-04. 121 vectors produced by pass 5 Test12= 4.80D-14 1.00D-09 XBig12= 1.00D-08 5.65D-06. 44 vectors produced by pass 6 Test12= 4.80D-14 1.00D-09 XBig12= 1.40D-11 2.41D-07. 3 vectors produced by pass 7 Test12= 4.80D-14 1.00D-09 XBig12= 1.78D-14 9.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.15D-14 Solved reduced A of dimension 813 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 342.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 418.979 -28.695 293.395 13.973 32.559 314.510 416.581 -24.447 301.501 10.331 36.234 334.503 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT130055.300S 2021-12-24T14:59:40.000 -24.70293 -24.70108 -19.10753 -14.41524 -14.35752 -14.35642 -10.35046 -10.29967 -10.22765 -10.22582 -10.22309 -10.20857 -10.19835 -10.18855 -10.17983 -10.17761 -10.17593 -10.17504 -10.17414 -10.17315 -10.17266 -10.16601 -10.16300 -10.16170 -1.26617 -1.20934 -1.08007 -1.05654 -0.95247 -0.87850 -0.87351 -0.85565 -0.83540 -0.81743 -0.76067 -0.75579 -0.75224 -0.70290 -0.65940 -0.64448 -0.63440 -0.62062 -0.60334 -0.59494 -0.58235 -0.57999 -0.57179 -0.56100 -0.55699 -0.54876 -0.53071 -0.50927 -0.49950 -0.49430 -0.49055 -0.48673 -0.46888 -0.46390 -0.45381 -0.44935 -0.44213 -0.43882 -0.43507 -0.42930 -0.42363 -0.42157 -0.41743 -0.40839 -0.40268 -0.38688 -0.38183 -0.36777 -0.36239 -0.36105 -0.35353 -0.34102 -0.33667 -0.33321 -0.31241 -0.30894 -0.28707 -0.28334 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0.36988 0.37289 0.37807 0.37973 0.38618 0.38769 0.39052 0.40183 0.40305 0.40701 0.41051 0.42056 0.42600 0.42907 0.43863 0.44117 0.44916 0.45690 0.46760 0.47288 0.47945 0.48264 0.48786 0.48969 0.50167 0.50407 0.51356 0.52465 0.52797 0.53604 0.54495 0.55146 0.55313 0.55829 0.56203 0.56410 0.56942 0.57817 0.58785 0.59652 0.60222 0.60400 0.60962 0.61726 0.62402 0.62750 0.62893 0.63853 0.64340 0.65006 0.65432 0.65727 0.66007 0.66855 0.67723 0.68063 0.68259 0.68472 0.69150 0.69581 0.70094 0.70486 0.70846 0.70966 0.71061 0.71380 0.71945 0.72520 0.73247 0.73442 0.74396 0.74845 0.75007 0.75460 0.76091 0.76222 0.76903 0.77442 0.78260 0.78817 0.79209 0.79801 0.80782 0.81180 0.81943 0.82582 0.83023 0.83707 0.84377 0.84430 0.85802 0.86682 0.87610 0.87980 0.88169 0.88782 0.90011 0.90401 0.90743 0.92590 0.93333 0.93645 0.94671 0.95113 0.95629 0.97058 0.97321 0.98234 0.99607 1.00247 1.01107 1.01763 1.02519 1.03818 1.04348 1.05172 1.05293 1.06601 1.07875 1.08242 1.09058 1.10722 1.11558 1.12253 1.13080 1.13332 1.14722 1.15803 1.16624 1.18611 1.19798 1.21037 1.21308 1.24173 1.24879 1.25909 1.27669 1.28475 1.29659 1.30003 1.31495 1.31910 1.32239 1.34112 1.34710 1.36683 1.37349 1.38191 1.39582 1.40586 1.41666 1.43125 1.43735 1.44524 1.44907 1.45505 1.46524 1.47841 1.49523 1.50375 1.50863 1.51553 1.51937 1.52260 1.52859 1.54423 1.54731 1.55082 1.55627 1.56104 1.56794 1.56939 1.57695 1.58262 1.58331 1.59402 1.59479 1.60896 1.61408 1.62242 1.62739 1.63786 1.64279 1.64926 1.65658 1.66660 1.67171 1.67600 1.68020 1.69312 1.71014 1.72091 1.72718 1.73765 1.73952 1.74643 1.76054 1.76317 1.76720 1.77587 1.78891 1.79037 1.79816 1.80869 1.81864 1.82966 1.83014 1.84361 1.85006 1.86206 1.86562 1.87186 1.88325 1.89040 1.90236 1.90576 1.91992 1.92393 1.93079 1.93786 1.94152 1.94968 1.95410 1.96475 1.97112 1.97236 1.99149 1.99565 2.01512 2.01651 2.04090 2.04364 2.04733 2.05554 2.06906 2.07374 2.08153 2.08423 2.08753 2.09306 2.10392 2.12698 2.13869 2.14868 2.16341 2.17782 2.18009 2.19253 2.20990 2.22205 2.23007 2.23240 2.23888 2.25401 2.27353 2.28965 2.30455 2.32482 2.34000 2.35015 2.37100 2.38352 2.39188 2.39673 2.40228 2.42556 2.42992 2.44752 2.45411 2.46806 2.47428 2.48286 2.48816 2.49744 2.50959 2.51599 2.53245 2.54226 2.58211 2.58692 2.59320 2.60783 2.61505 2.63917 2.64575 2.65099 2.66772 2.67572 2.68257 2.69283 2.70928 2.71765 2.72365 2.72971 2.73439 2.75251 2.75889 2.76118 2.77603 2.78478 2.79155 2.79546 2.80457 2.81408 2.82690 2.83295 2.84473 2.85288 2.86302 2.86848 2.87431 2.88468 2.89196 2.90696 2.91625 2.91863 2.92611 2.94001 2.94665 2.95419 2.96905 2.97172 2.98227 2.99052 2.99502 3.00850 3.03106 3.03848 3.04856 3.05317 3.06273 3.08646 3.11124 3.13590 3.15480 3.17562 3.19084 3.20479 3.22165 3.24855 3.27257 3.31180 3.32707 3.34990 3.37417 3.38642 3.39789 3.42992 3.43726 3.46838 3.50643 3.50837 3.54894 3.56409 3.57791 3.59299 3.61223 3.62863 3.63863 3.68176 3.69071 3.72575 3.73842 3.76063 3.77231 3.78361 3.79886 3.82631 3.83186 3.85186 3.86345 3.88890 3.89770 3.95181 3.95725 4.00853 4.01194 4.03305 4.06095 4.07390 4.08090 4.10313 4.13415 4.14770 4.19611 4.22584 4.29853 4.36360 4.38062 4.44326 4.53960 4.61191 4.65611 4.77399 4.85178 4.88714 4.90549 4.98890 5.11618 5.13716 5.28987 5.43770 5.81566 6.37604 6.39476 6.40808 6.48335 6.58379 6.68046 23.62374 23.67551 23.77864 23.87350 23.89204 23.89618 23.92083 23.93347 23.93824 23.95858 23.97101 23.97812 24.01021 24.01638 24.07297 24.10070 24.11627 24.19244 35.51169 35.57906 35.65755 50.04032 66.76983 66.83278 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.111371 -0.114651 -0.432209 0.095120 0.081686 -0.103744 0.249310 -0.192105 -0.896181 -0.667138 -0.459477 -0.382039 1.145715 0.165285 -0.373330 -0.119000 -0.512827 -0.261065 -0.371904 1.127102 -0.982089 -0.177666 -0.069651 -0.286190 0.170514 0.181231 0.218984 0.165478 0.171452 0.166430 0.165410 0.196332 0.186160 0.162148 0.167745 0.162205 0.327210 0.164654 0.193679 0.251687 0.205101 0.188275 0.203726 -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 O N N N C C C C C C C C C C C C C C C C C C -0.111371 -0.114651 -0.432209 0.422330 0.081686 -0.103744 0.419824 -0.010874 -0.677198 -0.330208 -0.127637 0.000453 1.145715 0.165285 -0.211182 0.048746 -0.350622 -0.096411 -0.371904 1.127102 -0.982089 0.016013 0.182036 0.310912 -0.00000 -1.78232555e+00 1.60590740e+00 2.24698714e-01 4.18978689e+02 -2.86950732e+01 2.93394680e+02 1.39725999e+01 3.25589565e+01 3.14509777e+02 0.0002 0.0006 0.0011 2.7506 7.6374 8.4851 22.6861 26.6728 38.0996 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1997 26.5704 37.9890 50.2460 58.6018 60.9980 67.3132 85.8165 93.9576 117.9865 128.9405 164.0489 174.1615 185.8648 202.6295 215.0834 246.4335 264.4439 277.0762 318.9030 329.5545 358.9366 403.0309 420.3878 440.7861 459.0269 476.3768 513.0345 533.1920 539.0699 571.2076 593.6331 608.3006 624.9761 631.2734 708.6935 720.7890 738.7429 745.9699 763.3229 769.9103 773.4428 797.6717 809.2573 819.4291 836.4027 858.2919 873.5544 879.7494 898.0083 900.3748 908.0941 942.4184 952.8417 969.1147 990.2685 1000.3922 1010.9718 1021.1639 1041.7355 1059.1323 1059.9053 1066.3685 1069.9528 1089.1178 1092.4725 1114.8022 1121.1411 1132.9699 1151.1135 1152.1084 1182.4306 1184.7385 1186.3740 1189.8898 1210.7181 1216.9912 1240.3090 1259.7501 1286.1311 1312.6840 1315.7362 1318.9228 1335.1220 1351.2478 1358.2240 1383.4664 1422.7127 1441.3905 1447.8952 1452.6997 1463.3941 1471.7293 1472.8015 1477.2610 1498.0714 1500.0358 1509.3954 1518.1528 1554.9892 1568.7344 1609.8417 1644.1885 1651.7629 3066.3848 3106.5068 3109.3448 3114.7688 3116.0929 3129.3168 3141.0621 3141.7926 3150.2931 3168.7176 3169.8099 3180.3187 3191.1283 3191.5096 3201.4341 3205.0687 3221.6506 3274.8690 3592.6604 5.7680 4.9176 4.1589 7.8195 1.4822 2.5749 6.4750 3.2156 3.8252 5.4618 4.9547 4.7511 4.7232 4.4639 5.8354 3.3385 4.2323 4.3426 3.1302 4.5006 4.0187 8.0632 4.4313 5.0750 5.9452 3.1954 4.3186 3.6670 4.3149 3.8180 6.8980 1.9878 2.4287 3.7446 4.2481 4.7105 9.4459 2.6307 1.8055 2.7087 2.1468 2.5603 4.7008 1.1965 1.4867 1.5872 2.8396 1.6741 1.6381 3.9559 3.3329 3.5416 8.8480 2.6738 1.3903 1.9324 1.3012 1.6708 6.8009 1.3885 6.7323 1.8245 1.3217 1.5242 1.6055 1.5231 2.0955 1.2317 1.1370 1.3236 2.1695 1.1681 1.4666 1.6364 2.3362 1.8745 2.0053 1.9371 2.3688 2.5723 1.8928 2.8270 1.4374 3.8765 1.1806 1.8342 1.8887 3.5347 1.3628 1.6432 1.0884 1.0380 1.7239 1.6816 1.4273 1.7938 2.3260 4.6750 2.1463 2.7721 4.7607 6.7004 5.5823 2.8384 1.0324 1.0861 1.0515 1.0554 1.0576 1.0889 1.0894 1.1071 1.0906 1.1058 1.0868 1.0910 1.1198 1.0967 1.1176 1.1164 1.0933 1.1006 1.0772 0.0017 0.0020 0.0035 0.0116 0.0030 0.0056 0.0173 0.0140 0.0199 0.0448 0.0485 0.0753 0.0844 0.0909 0.1412 0.0910 0.1514 0.1789 0.1416 0.2697 0.2571 0.6121 0.4241 0.5284 0.6806 0.3967 0.5774 0.5687 0.7228 0.6537 1.3260 0.4127 0.5295 0.8617 0.9974 1.3939 2.8914 0.8459 0.5920 0.9299 0.7497 0.9024 1.7623 0.4617 0.5882 0.6542 1.2325 0.7527 0.7470 1.8796 1.5919 1.7207 4.6300 1.4303 0.7693 1.1165 0.7672 1.0061 4.1784 0.8878 4.4495 1.2076 0.8855 1.0280 1.1220 1.0710 1.5344 0.9122 0.8599 1.0333 1.6967 0.9623 1.2129 1.3570 1.9488 1.6189 1.7498 1.7558 2.2149 2.5070 1.9217 2.8835 1.4733 4.0713 1.2700 1.9936 2.1299 4.2154 1.6682 2.0296 1.3533 1.3097 2.2000 2.1492 1.8351 2.3718 3.0836 6.2754 2.9146 3.9492 6.9027 10.2310 8.8913 4.5626 5.7193 6.1752 5.9895 6.0330 6.0502 6.2825 6.3328 6.4387 6.3773 6.5417 6.4335 6.5017 6.7185 6.5816 6.7485 6.7569 6.6858 6.9542 8.1920 0.5939 4.0314 3.3476 0.6913 2.2989 5.3848 1.1916 2.9021 0.0397 1.8650 3.3258 9.7751 1.1156 2.3040 12.5799 7.4219 16.3275 11.1768 1.3821 3.1349 1.2338 34.4000 0.9167 3.4902 7.1972 7.4855 4.4073 37.6410 12.6421 4.4068 1.3005 96.9558 75.4922 11.7094 6.0245 0.7844 6.0268 27.0495 8.4749 40.7221 121.9644 7.9198 136.4241 0.8821 16.9597 51.4069 10.6007 8.5518 3.6470 20.7811 61.4085 25.1968 358.8326 0.5994 7.4987 2.2400 0.0697 2.2667 152.9101 14.3921 73.3880 25.7650 3.5206 6.6073 5.0834 59.5384 42.7584 4.9846 2.7429 0.7175 73.8333 0.8479 0.5537 2.0493 179.0089 2.4133 2.4442 8.7821 4.0028 227.8882 38.4262 13.0876 5.3342 340.7612 6.3203 13.9507 13.9960 24.5756 1.3114 22.8238 3.8979 23.1561 120.8492 153.3946 11.7645 12.7222 28.0622 210.0085 33.7837 424.0976 444.5979 168.2062 292.0248 166.4540 33.9820 10.7458 40.3449 25.4075 14.8293 12.4740 27.4192 10.2964 12.8271 4.1869 0.2847 19.3195 2.2471 25.5884 19.0613 37.7085 2.9743 10.2166 200.2095 0.04 0.20 -0.09 0.01 0.18 0.10 -0.00 -0.07 -0.01 0.02 -0.03 -0.03 0.00 -0.06 -0.06 0.02 0.05 -0.05 -0.00 -0.07 0.10 -0.08 -0.02 0.12 0.04 -0.08 0.02 0.03 -0.07 0.04 -0.11 0.00 0.20 -0.12 0.01 0.20 0.02 -0.04 -0.02 0.02 -0.03 -0.04 0.02 -0.04 -0.04 0.01 -0.01 -0.07 0.02 -0.01 -0.07 0.01 -0.00 -0.08 0.01 -0.04 -0.02 0.01 -0.03 -0.03 0.02 0.07 -0.03 -0.00 -0.11 -0.05 0.03 0.18 -0.01 -0.00 -0.11 -0.09 0.03 -0.10 0.15 -0.12 0.01 0.06 0.08 -0.11 0.03 -0.01 -0.05 0.00 0.07 -0.10 0.05 -0.16 0.03 0.20 -0.07 -0.03 0.25 -0.08 -0.02 0.24 -0.17 0.04 0.19 0.02 -0.05 -0.03 0.01 0.00 -0.08 0.01 -0.01 -0.08 0.03 -0.01 -0.04 0.01 0.01 -0.10 -0.01 -0.20 -0.05 0.03 0.25 -0.01 0.03 -0.04 -0.22 -0.04 -0.27 -0.11 -0.01 -0.05 0.04 0.04 -0.09 0.03 -0.08 -0.06 -0.01 0.03 -0.12 0.04 0.03 -0.05 0.02 0.09 0.13 -0.02 0.06 0.11 -0.02 -0.07 -0.02 -0.02 -0.17 -0.05 -0.01 0.01 0.02 -0.03 -0.04 0.05 -0.10 -0.17 -0.04 0.01 -0.21 -0.02 0.09 0.02 0.02 -0.02 0.03 -0.03 0.02 0.02 0.05 -0.03 0.05 -0.04 0.04 0.03 0.03 -0.01 0.05 -0.01 0.03 0.03 -0.07 0.02 0.04 -0.02 0.01 0.03 0.02 -0.00 0.08 0.05 -0.01 -0.00 -0.03 -0.00 0.13 0.23 -0.03 -0.05 -0.04 0.02 -0.23 -0.09 -0.06 0.07 0.03 0.00 -0.08 0.06 -0.15 0.00 0.08 -0.12 -0.22 -0.08 -0.03 -0.09 -0.02 0.01 -0.17 0.01 0.15 -0.30 -0.04 0.11 0.01 0.08 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Gaussian 16 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H19F2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction sedaxane_cis/ CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 666 A 642 A 642 1016 666 87 87 2137.3989295434 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0480174669 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.202664 0.000000 4.843836 4.568240 0.000000 3.030682 3.206383 2.290831 0.000000 4.353794 4.371624 4.162324 4.591671 0.000000 3.355170 3.399653 4.589865 4.369149 1.346821 0.000000 3.643475 5.350563 4.883263 3.288013 6.075717 5.770219 0.000000 4.516580 5.985133 4.284427 3.404930 5.804057 5.839191 1.496450 0.000000 3.508470 4.831372 4.827205 2.835401 6.590662 6.144209 1.524143 2.630969 0.000000 4.562216 6.191242 5.966549 4.205377 7.524445 7.130804 1.509907 2.608192 1.509592 0.000000 5.334859 6.957116 5.135633 4.643480 5.901787 6.098348 2.599936 1.511357 4.005530 3.666859 0.000000 4.444035 5.768071 3.732263 3.449879 4.578003 4.844814 2.599080 1.509159 3.729491 3.983855 1.512397 0.000000 4.271514 4.984695 4.139064 2.425484 6.824146 6.540763 2.637865 3.084313 1.496527 2.624514 4.594828 4.089311 0.000000 4.086797 4.287261 2.881791 1.417371 5.952804 5.784798 3.358122 3.457857 2.522691 3.830914 4.893733 3.976703 1.410605 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5.799261 5.896879 3.581901 3.380405 8.316280 5.256110 8.786015 4.525208 7.498565 0.000000 2.014315 2.014065 5.632439 4.381222 3.835752 2.523259 5.564089 6.244557 5.501246 6.567189 6.854786 5.807945 6.104130 5.631063 7.437387 6.640100 8.236164 7.882038 4.478828 3.520734 2.156113 4.316210 1.088224 4.912463 4.927622 6.991194 4.817277 7.539835 6.720462 7.878022 6.761365 4.862665 6.302586 7.990741 6.616061 9.276757 3.694878 8.708257 5.392974 0.000000 5.740031 6.121616 6.058021 6.474794 2.092773 2.724050 7.260559 6.935632 8.061868 8.742926 6.601374 5.580084 8.519444 7.811721 9.863191 8.618778 10.513790 9.947154 5.567899 4.197418 3.898173 3.215187 5.059033 1.089864 6.666973 7.712019 8.007849 9.430548 9.177375 7.222288 6.551159 4.716964 5.586060 10.508636 8.338138 11.573245 6.244101 10.641779 3.568839 5.022274 0.000000 6.372709 6.405949 5.248714 6.280326 2.076072 3.312045 7.568151 6.978948 8.278721 9.066950 6.733285 5.543398 8.434765 7.526447 9.695556 8.081078 10.131561 9.392156 5.113196 3.950565 4.199003 2.621981 5.605265 1.087888 7.209598 7.549723 8.371647 9.615992 9.679917 7.191092 6.957379 4.912253 5.207460 10.458565 7.639677 11.166882 6.332640 9.946631 2.476632 5.833829 1.780963 0.000000 6.103873 5.825755 5.940648 6.601490 2.094800 2.749358 8.121130 7.834909 8.655472 9.574521 7.768026 6.529226 8.893303 7.964515 10.222830 8.568593 10.702734 9.944846 5.566331 4.193473 3.916293 3.195550 5.078995 1.090026 7.629468 8.486882 8.523351 10.268046 10.071973 8.398550 7.873236 5.704803 6.380155 10.991033 8.092823 11.772708 6.518322 10.518924 3.538491 5.027785 1.783413 1.781596 0.000000 C18H19F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0326,.0566,2.4722;-1.5598,-2.0676,2.2239;-.3648,-1.3246,-2.1222;.4178,-.897,-.0121;-4.0201,.0631,-.6948;-3.8308,-.1045,.6281;1.5012,2.0922,.8257;1.3254,2.3236,-.6423;2.1972,.8412,1.3487;2.8706,2.1881,1.4545;.6823,3.6033,-1.1251;-.0581,2.29,-1.2442;2.7057,-.22,.4241;1.8048,-1.0773,-.2417;4.0738,-.4082,.2122;2.2771,-2.0961,-1.0748;4.5499,-1.4097,-.6328;3.6463,-2.2557,-1.2734;-.5681,-.982,-.95;-1.9301,-.6152,-.5093;-2.5674,-.508,.7564;-2.9189,-.2371,-1.4076;-2.0841,-.7926,2.132;-5.3115,.5159,-1.2009;.6667,2.4369,1.4296;2.1245,1.9303,-1.2625;1.7811,.4528,2.2756;3.702,2.3793,.7846;2.9673,2.6353,2.4369;1.0673,4.0604,-2.0297;.3405,4.3054,-.3719;-.8879,2.1172,-.5681;-.1809,1.8499,-2.2271;4.7733,.2483,.7167;1.576,-2.7605,-1.5592;5.6164,-1.5311,-.7838;.1898,-.3759,.8236;4.0019,-3.0466,-1.924;-2.8929,-.1519,-2.4815;-2.8612,-.6801,2.8854;-5.5579,1.4811,-.7588;-5.2395,.6147,-2.2819;-6.0811,-.2133,-.9477; 0.3621718 0.1713331 0.1606853 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= 642 RedAO= T EigKep= 1.36D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 7.16D-07 NBFU= 639 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= 664 664 664 664 664 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.84145587677 -1136.84145587697 -0.000000000196 -1136.84145588 2 1.132202014210e+03 -6.931194701047e+03 2.524789036423e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245822358 LenY= 4245378136 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. PT1711.600S 2021-12-24T15:00:56.000 -24.70293 -24.70108 -19.10753 -14.41524 -14.35752 -14.35642 -10.35046 -10.29967 -10.22765 -10.22582 -10.22309 -10.20857 -10.19835 -10.18855 -10.17983 -10.17761 -10.17593 -10.17504 -10.17414 -10.17315 -10.17266 -10.16601 -10.16300 -10.16170 -1.26617 -1.20934 -1.08007 -1.05654 -0.95247 -0.87850 -0.87351 -0.85565 -0.83540 -0.81743 -0.76067 -0.75579 -0.75224 -0.70290 -0.65940 -0.64448 -0.63440 -0.62062 -0.60334 -0.59494 -0.58235 -0.57999 -0.57179 -0.56100 -0.55699 -0.54876 -0.53071 -0.50927 -0.49950 -0.49430 -0.49055 -0.48673 -0.46888 -0.46390 -0.45381 -0.44935 -0.44213 -0.43882 -0.43507 -0.42930 -0.42363 -0.42157 -0.41743 -0.40839 -0.40268 -0.38688 -0.38183 -0.36777 -0.36239 -0.36105 -0.35353 -0.34102 -0.33667 -0.33321 -0.31241 -0.30894 -0.28707 -0.28334 -0.28049 -0.27248 -0.26667 -0.24673 -0.23141 -0.04940 -0.02089 -0.01773 -0.00483 0.00631 0.01266 0.01521 0.01917 0.02711 0.03184 0.03272 0.03656 0.04242 0.04413 0.04920 0.05070 0.05520 0.06092 0.06177 0.06500 0.07150 0.07357 0.07651 0.08000 0.08085 0.08473 0.08810 0.09233 0.09702 0.09943 0.10827 0.11118 0.11276 0.11528 0.11750 0.11943 0.12499 0.12605 0.13106 0.13380 0.13669 0.14294 0.14417 0.14527 0.14940 0.15240 0.15636 0.15782 0.16062 0.16378 0.16520 0.16883 0.17067 0.17305 0.17488 0.17997 0.18239 0.18674 0.18811 0.19037 0.19346 0.19616 0.20022 0.20076 0.20178 0.20348 0.20485 0.20732 0.20925 0.21115 0.21480 0.21786 0.21991 0.22251 0.22650 0.22841 0.23008 0.23473 0.23590 0.23799 0.24036 0.24192 0.24789 0.24915 0.25335 0.25455 0.25827 0.26198 0.26458 0.26671 0.26873 0.27322 0.27859 0.27982 0.28245 0.28513 0.28877 0.29217 0.29437 0.29616 0.30009 0.30353 0.30724 0.31264 0.31350 0.31977 0.32091 0.32676 0.32870 0.33453 0.33576 0.33971 0.34622 0.34944 0.35353 0.36001 0.36192 0.36632 0.36903 0.36988 0.37289 0.37807 0.37973 0.38618 0.38769 0.39052 0.40183 0.40305 0.40701 0.41051 0.42056 0.42600 0.42907 0.43863 0.44117 0.44916 0.45690 0.46760 0.47288 0.47945 0.48264 0.48786 0.48969 0.50167 0.50407 0.51356 0.52465 0.52797 0.53604 0.54495 0.55146 0.55313 0.55829 0.56203 0.56410 0.56942 0.57817 0.58785 0.59652 0.60222 0.60400 0.60962 0.61726 0.62402 0.62750 0.62893 0.63853 0.64340 0.65006 0.65432 0.65727 0.66007 0.66855 0.67723 0.68063 0.68259 0.68472 0.69150 0.69581 0.70094 0.70486 0.70846 0.70966 0.71061 0.71380 0.71945 0.72520 0.73247 0.73442 0.74396 0.74845 0.75007 0.75460 0.76091 0.76222 0.76903 0.77442 0.78260 0.78817 0.79209 0.79801 0.80782 0.81180 0.81943 0.82582 0.83023 0.83707 0.84377 0.84430 0.85802 0.86682 0.87610 0.87980 0.88169 0.88782 0.90011 0.90401 0.90743 0.92590 0.93333 0.93645 0.94671 0.95113 0.95629 0.97058 0.97321 0.98234 0.99607 1.00247 1.01107 1.01763 1.02519 1.03818 1.04348 1.05172 1.05293 1.06601 1.07875 1.08242 1.09058 1.10722 1.11558 1.12253 1.13080 1.13332 1.14722 1.15803 1.16624 1.18611 1.19798 1.21037 1.21308 1.24173 1.24879 1.25909 1.27669 1.28475 1.29659 1.30003 1.31495 1.31910 1.32239 1.34112 1.34710 1.36683 1.37349 1.38191 1.39582 1.40586 1.41666 1.43125 1.43735 1.44524 1.44907 1.45505 1.46524 1.47841 1.49523 1.50375 1.50863 1.51553 1.51937 1.52260 1.52859 1.54423 1.54731 1.55082 1.55627 1.56104 1.56794 1.56939 1.57695 1.58262 1.58331 1.59402 1.59479 1.60896 1.61408 1.62242 1.62739 1.63786 1.64279 1.64926 1.65658 1.66660 1.67171 1.67600 1.68020 1.69312 1.71014 1.72091 1.72718 1.73765 1.73952 1.74643 1.76054 1.76317 1.76720 1.77587 1.78891 1.79037 1.79816 1.80869 1.81864 1.82966 1.83014 1.84361 1.85006 1.86206 1.86562 1.87186 1.88325 1.89040 1.90236 1.90576 1.91992 1.92393 1.93079 1.93786 1.94152 1.94968 1.95410 1.96475 1.97112 1.97236 1.99149 1.99565 2.01512 2.01651 2.04090 2.04364 2.04733 2.05554 2.06906 2.07374 2.08153 2.08423 2.08753 2.09306 2.10392 2.12698 2.13869 2.14868 2.16341 2.17782 2.18009 2.19253 2.20990 2.22205 2.23007 2.23240 2.23888 2.25401 2.27353 2.28965 2.30455 2.32482 2.34000 2.35015 2.37100 2.38352 2.39188 2.39673 2.40228 2.42556 2.42992 2.44752 2.45411 2.46806 2.47428 2.48286 2.48816 2.49744 2.50959 2.51599 2.53245 2.54226 2.58211 2.58692 2.59320 2.60783 2.61505 2.63917 2.64575 2.65099 2.66772 2.67572 2.68257 2.69283 2.70928 2.71765 2.72365 2.72971 2.73439 2.75251 2.75889 2.76118 2.77603 2.78478 2.79155 2.79546 2.80457 2.81408 2.82690 2.83295 2.84473 2.85288 2.86302 2.86848 2.87431 2.88468 2.89196 2.90696 2.91625 2.91863 2.92611 2.94001 2.94665 2.95419 2.96905 2.97172 2.98227 2.99052 2.99502 3.00850 3.03106 3.03848 3.04856 3.05317 3.06273 3.08646 3.11124 3.13590 3.15480 3.17562 3.19084 3.20479 3.22165 3.24855 3.27257 3.31180 3.32707 3.34990 3.37417 3.38642 3.39789 3.42992 3.43726 3.46838 3.50643 3.50837 3.54894 3.56409 3.57791 3.59299 3.61223 3.62863 3.63863 3.68176 3.69071 3.72575 3.73842 3.76063 3.77231 3.78361 3.79886 3.82631 3.83186 3.85186 3.86345 3.88890 3.89770 3.95181 3.95725 4.00853 4.01194 4.03305 4.06095 4.07390 4.08090 4.10313 4.13415 4.14770 4.19611 4.22584 4.29853 4.36360 4.38062 4.44326 4.53960 4.61191 4.65611 4.77399 4.85178 4.88714 4.90549 4.98890 5.11618 5.13716 5.28987 5.43770 5.81566 6.37604 6.39476 6.40808 6.48335 6.58379 6.68046 23.62374 23.67551 23.77864 23.87350 23.89204 23.89618 23.92083 23.93347 23.93824 23.95858 23.97101 23.97812 24.01021 24.01638 24.07297 24.10070 24.11627 24.19244 35.51169 35.57906 35.65755 50.04032 66.76983 66.83278 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.111371 -0.114651 -0.432209 0.095120 0.081686 -0.103744 0.249309 -0.192105 -0.896181 -0.667138 -0.459477 -0.382039 1.145715 0.165285 -0.373330 -0.119000 -0.512827 -0.261065 -0.371904 1.127102 -0.982089 -0.177666 -0.069651 -0.286190 0.170514 0.181231 0.218984 0.165478 0.171452 0.166430 0.165410 0.196332 0.186160 0.162148 0.167745 0.162205 0.327210 0.164654 0.193679 0.251687 0.205101 0.188275 0.203726 -0.00000 -4.5302 4.0818 0.5711 6.1246 -103.9774 -146.3614 -142.2266 -4.0728 11.5492 -0.8470 26.8777 -15.5062 -11.3715 -4.0728 11.5492 -0.8470 -146.8483 -9.3708 46.0645 -4.5625 10.3696 -63.8182 -42.8286 17.0200 2.2171 20.2105 -5237.5498 -2332.4141 -1539.9108 -102.3718 282.5945 -23.6290 36.6412 -3.9582 -60.3630 -1423.9614 -1193.2810 -650.4624 14.6698 -47.6708 4.3035 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-301 APULGAR 2021-12-24T00:00:00.000 0 Wavefunction sedaxane_cis/ CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.8414559 RMSD=4.007e-10 Dipole=1.7893378,1.5597109,0.4143476 Quadrupole=20.3022019,-11.4898338,-8.8123681,-0.7159634,8.556536,-0.7011002 PG=C01 [X(C18H19F2N3O1)] 0 0.9767074277 1.0586960084 -2.2443528791 0 1.4934259646 -0.9831062022 -2.889159475 0 0.3762751448 -2.0690948094 1.4051882163 0 -0.4385152357 -0.8221060308 -0.3352264136 0 4.0167447346 -0.2196228893 0.5981108331 0 3.804246367 0.1642131741 -0.6752473826 0 -1.5151467947 2.2492760725 0.132218415 0 -1.3131788632 1.8649544973 1.5643038606 0 -2.2283804152 1.3180161976 -0.8409535392 0 -2.8941361664 2.5915771252 -0.378699261 0 -0.6533372003 2.8387296884 2.5132884015 0 0.0799274839 1.5904743611 2.0756519919 0 -2.7286342811 -0.0274227076 -0.4177105927 0 -1.8226822797 -1.0807252711 -0.1735555649 0 -4.0942552201 -0.2861174478 -0.2757300973 0 -2.2879521221 -2.3502220981 0.1826913539 0 -4.5630071876 -1.544635261 0.0984437322 0 -3.6546913733 -2.5774482093 0.3241024341 0 0.5623972185 -1.2800594896 0.4694470935 0 1.9192520347 -0.7652796422 0.1910757968 0 2.5360534483 -0.153125612 -0.9334075823 0 2.9255881511 -0.7839182618 1.1474980272 0 2.0279617742 0.1449676911 -2.2971574119 0 5.3195128959 -0.0106668004 1.2210639746 0 -0.6884519119 2.8099376023 -0.2947297621 0 -2.1045487213 1.2533613182 1.9857676444 0 -1.8304334954 1.3395291626 -1.8530117329 0 -3.7128905317 2.4939456664 0.3260023158 0 -3.0041538259 3.3990115786 -1.093077121 0 -1.0200454113 2.8890209923 3.5322945218 0 -0.3193675996 3.786257671 2.1039017148 0 0.89709004 1.7074498017 1.3727699184 0 0.2160583951 0.789338122 2.7928873548 0 -4.7975732678 0.5183745672 -0.4575322788 0 -1.5834734217 -3.153721223 0.3429728123 0 -5.6277357784 -1.7173338623 0.2064284775 0 -0.2208551687 -0.0064861982 -0.8914636009 0 -4.0048184379 -3.5644975709 0.6039798899 0 2.9181225521 -1.1420536959 2.1638283582 0 2.793119389 0.5541175582 -2.9539388939 0 5.5651231455 1.0510311508 1.2044634017 0 5.2661970822 -0.3592440631 2.250215332 0 6.0797477867 -0.5739224702 0.6798231243 Gaussian 16 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H19F2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9767,1.0587,-2.2444;1.4934,-.9831,-2.8892;.3763,-2.0691,1.4052;-.4385,-.8221,-.3352;4.0167,-.2196,.5981;3.8042,.1642,-.6752;-1.5151,2.2493,.1322;-1.3132,1.865,1.5643;-2.2284,1.318,-.841;-2.8941,2.5916,-.3787;-.6533,2.8387,2.5133;.0799,1.5905,2.0757;-2.7286,-.0274,-.4177;-1.8227,-1.0807,-.1736;-4.0943,-.2861,-.2757;-2.288,-2.3502,.1827;-4.563,-1.5446,.0984;-3.6547,-2.5774,.3241;.5624,-1.2801,.4694;1.9193,-.7653,.1911;2.5361,-.1531,-.9334;2.9256,-.7839,1.1475;2.028,.145,-2.2972;5.3195,-.0107,1.2211;-.6885,2.8099,-.2947;-2.1045,1.2534,1.9858;-1.8304,1.3395,-1.853;-3.7129,2.4939,.326;-3.0042,3.399,-1.0931;-1.02,2.889,3.5323;-.3194,3.7863,2.1039;.8971,1.7074,1.3728;.2161,.7893,2.7929;-4.7976,.5184,-.4575;-1.5835,-3.1537,.343;-5.6277,-1.7173,.2064;-.2209,-.0065,-.8915;-4.0048,-3.5645,.604;2.9181,-1.1421,2.1638;2.7931,.5541,-2.9539;5.5651,1.051,1.2045;5.2662,-.3592,2.2502;6.0797,-.5739,.6798; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum sedaxane_cis/ CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 666 A 642 A 642 1016 666 87 87 2137.3989295434 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0480174669 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.202664 0.000000 4.843836 4.568240 0.000000 3.030682 3.206383 2.290831 0.000000 4.353794 4.371624 4.162324 4.591671 0.000000 3.355170 3.399653 4.589865 4.369149 1.346821 0.000000 3.643475 5.350563 4.883263 3.288013 6.075717 5.770219 0.000000 4.516580 5.985133 4.284427 3.404930 5.804057 5.839191 1.496450 0.000000 3.508470 4.831372 4.827205 2.835401 6.590662 6.144209 1.524143 2.630969 0.000000 4.562216 6.191242 5.966549 4.205377 7.524445 7.130804 1.509907 2.608192 1.509592 0.000000 5.334859 6.957116 5.135633 4.643480 5.901787 6.098348 2.599936 1.511357 4.005530 3.666859 0.000000 4.444035 5.768071 3.732263 3.449879 4.578003 4.844814 2.599080 1.509159 3.729491 3.983855 1.512397 0.000000 4.271514 4.984695 4.139064 2.425484 6.824146 6.540763 2.637865 3.084313 1.496527 2.624514 4.594828 4.089311 0.000000 4.086797 4.287261 2.881791 1.417371 5.952804 5.784798 3.358122 3.457857 2.522691 3.830914 4.893733 3.976703 1.410605 0.000000 5.603451 6.207897 5.098052 3.695302 8.158207 7.921410 3.639566 3.968277 2.524720 3.119618 5.420628 5.145328 1.397141 2.408710 0.000000 5.307473 5.060049 2.944765 2.454342 6.667925 6.646302 4.664243 4.541668 3.808854 5.010389 5.918519 4.971845 2.439279 1.398217 2.780901 0.000000 6.553966 6.776538 5.136064 4.209697 8.695830 8.574946 4.866658 4.933096 3.811525 4.485649 6.350660 5.940969 2.435831 2.792593 1.394131 2.414942 0.000000 6.424046 6.274559 4.204267 3.722866 8.030277 8.009442 5.283156 5.172593 4.308870 5.271736 6.567773 5.864033 2.812561 2.417457 2.408986 1.392697 1.393794 0.000000 3.606403 3.497890 1.238075 1.363469 3.615743 3.729053 4.109273 3.821990 4.031822 5.258949 4.756020 3.324550 3.631396 2.478264 4.819504 3.058099 5.145621 4.414542 0.000000 3.185371 3.117150 2.356858 2.416462 2.205197 2.273252 4.570132 4.387767 4.754793 5.895917 4.999977 3.533316 4.745303 3.772868 6.050601 4.495851 6.529599 5.862636 1.477682 0.000000 2.370369 2.366623 3.715456 3.106994 2.131295 1.332540 4.829008 5.012764 4.987247 6.109669 5.568045 4.257597 5.291378 4.520663 6.664174 5.417005 7.307371 6.766387 2.670824 1.421140 0.000000 4.324120 4.287816 2.866545 3.676564 1.345689 2.234590 5.472768 5.015715 5.910623 6.898727 5.272349 3.820601 5.915437 4.937545 7.179943 5.528577 7.599886 6.869848 2.508103 1.388454 2.209028 0.000000 1.393852 1.381574 4.619254 3.296652 3.531397 2.405442 4.783680 5.388178 4.648981 5.821806 6.130751 5.000579 5.117347 4.565027 6.461698 5.568010 7.213497 6.824595 3.439867 2.651730 1.485540 3.678888 0.000000 5.657969 5.698993 5.357857 6.019581 1.459088 2.433642 7.280488 6.901331 7.936498 8.763273 6.742688 5.545018 8.213315 7.355334 9.536000 8.026535 10.063674 9.377060 4.980606 3.632092 3.522739 2.516785 4.820416 0.000000 3.104937 5.087125 5.275256 3.640858 5.666946 5.227714 1.086301 2.176989 2.212593 2.218057 2.808385 2.774204 3.496867 4.054432 4.602762 5.423429 5.842009 6.181056 4.344729 4.451776 4.425504 5.296896 4.300080 6.808016 0.000000 5.236979 6.458492 4.186917 3.531324 6.447132 6.571233 2.185151 1.085331 2.830171 2.829306 2.213072 2.212162 2.794029 3.192191 3.382795 4.033675 4.175499 4.454119 3.978699 4.846318 5.659945 5.491401 6.053893 7.569625 3.103051 0.000000 2.848167 4.185245 5.206164 2.985595 6.529047 5.875212 2.206396 3.495951 1.087698 2.207416 4.764214 4.375712 2.176100 2.945889 3.202411 4.238829 4.426459 4.838435 4.240483 4.761161 4.705305 6.010976 4.063429 7.899032 2.427852 3.849518 0.000000 5.537057 7.037960 6.221516 4.706905 8.196631 7.933316 2.219796 2.772659 2.224492 1.084664 3.776766 4.273523 2.806986 4.074398 2.869891 5.051430 4.133354 5.071728 5.704540 6.508593 6.902347 7.449070 6.734690 9.415866 3.103609 2.623096 3.102326 0.000000 4.759177 6.531240 6.897015 4.997467 8.077602 7.549359 2.245080 3.503484 2.235158 1.083693 4.341213 4.777364 3.503210 4.723287 3.928938 5.932471 5.318777 6.176542 6.087321 6.574975 6.583090 7.594664 6.112348 9.287873 2.519294 3.859066 2.489295 1.826264 0.000000 6.380185 7.908602 5.572899 5.391508 6.606236 6.957139 3.494984 2.237773 4.801399 4.347018 1.084148 2.240083 5.198794 5.489666 5.833808 6.346424 6.633341 6.864120 5.409842 5.758222 6.468616 5.894554 7.127600 7.344384 3.842177 2.498655 5.662082 4.205688 5.058739 0.000000 5.294027 7.138887 5.937783 5.215415 6.092319 6.151997 2.771234 2.229402 4.290538 3.770942 1.084870 2.231972 5.167906 5.579811 6.041247 6.724787 7.102729 7.401947 5.395973 5.420961 5.735627 5.686031 6.175619 6.855145 2.615886 3.101031 4.891520 4.043142 4.192697 1.826551 0.000000 3.675704 5.075308 3.812426 3.331628 3.747793 3.876534 2.766122 2.224136 3.849779 4.268808 2.232577 1.084196 4.400168 4.190728 5.621867 5.293910 6.481715 6.338672 3.138984 2.924997 3.386207 3.220631 4.145912 4.746869 2.551466 3.097063 4.240332 4.792308 4.915434 3.120107 2.517095 0.000000 5.101463 6.087601 3.181512 3.579150 4.503361 5.029297 3.493945 2.237171 4.411302 4.793781 2.243664 1.083872 4.432409 4.056277 5.399243 4.789575 5.962124 5.693229 3.130612 3.476655 4.489531 3.538925 5.441210 5.399619 3.799255 2.500395 5.106390 4.942454 5.681627 2.546241 3.121363 1.823038 0.000000 6.068525 6.909698 6.077288 4.562152 8.907930 8.611860 3.757413 4.247600 2.717939 2.815574 5.602188 5.599682 2.140091 3.389357 1.083935 3.864833 2.149451 3.391349 5.729131 6.869076 7.379665 7.994955 7.078953 10.269031 4.707722 3.709758 3.380174 2.386073 3.452295 5.984012 6.106908 6.098614 5.981233 0.000000 5.567157 4.962415 2.478978 2.684644 6.327438 6.408821 5.407538 5.172216 4.670548 5.936927 6.440877 5.317563 3.415227 2.149729 3.861343 1.080551 3.395081 2.149975 2.851555 4.242265 5.253877 5.157021 5.558246 7.635513 6.064071 4.732089 5.007258 6.035797 6.857031 6.855943 7.270636 5.553797 4.978766 4.945254 0.000000 7.571746 7.799532 6.132610 5.293660 9.767935 9.658150 5.714271 5.769923 4.676107 5.136308 7.129092 6.856604 3.413230 3.876608 2.152306 3.399304 1.084035 2.155585 6.211130 7.606817 8.390079 8.655416 8.267153 11.125846 6.718919 4.940033 5.291995 4.627721 5.894819 7.315101 7.878369 7.460754 6.864627 2.475562 4.293939 0.000000 2.097398 2.807728 3.144126 1.010946 4.496834 4.034517 2.794920 3.275096 2.405622 3.762883 4.458097 3.382976 2.552222 2.057968 3.931991 3.304512 4.711699 4.458551 2.021769 2.515496 2.761124 3.829082 2.656330 5.929458 2.916673 3.662510 2.308046 4.464157 4.402819 5.347177 4.833924 3.051906 3.794558 4.627107 3.644949 5.776394 0.000000 7.369024 7.006875 4.698100 4.595796 8.691012 8.747640 6.342002 6.135641 5.392820 6.332182 7.475239 6.739785 3.896588 3.396381 3.395536 2.144663 2.155687 1.084060 5.108445 6.565114 7.535517 7.487160 7.653180 9.997683 7.241505 5.360236 5.900359 6.071839 7.236836 7.689720 8.358583 7.239694 6.446937 4.292448 2.469772 2.490767 5.405014 0.000000 5.295701 5.252400 2.809969 4.196982 2.123516 3.248369 5.939902 5.225461 6.447259 7.361168 5.359485 3.940791 6.308138 5.286053 7.473788 5.699806 7.771434 6.974728 2.905067 2.243090 3.273656 1.077610 4.727495 2.817005 5.888134 5.567490 6.696420 7.782572 8.142608 5.799261 5.896879 3.581901 3.380405 8.316280 5.256110 8.786015 4.525208 7.498565 0.000000 2.014315 2.014065 5.632439 4.381222 3.835752 2.523259 5.564089 6.244557 5.501246 6.567189 6.854786 5.807945 6.104130 5.631063 7.437387 6.640100 8.236164 7.882038 4.478828 3.520734 2.156113 4.316210 1.088224 4.912463 4.927622 6.991194 4.817277 7.539835 6.720462 7.878022 6.761365 4.862665 6.302586 7.990741 6.616061 9.276757 3.694878 8.708257 5.392974 0.000000 5.740031 6.121616 6.058021 6.474794 2.092773 2.724050 7.260559 6.935632 8.061868 8.742926 6.601374 5.580084 8.519444 7.811721 9.863191 8.618778 10.513790 9.947154 5.567899 4.197418 3.898173 3.215187 5.059033 1.089864 6.666973 7.712019 8.007849 9.430548 9.177375 7.222288 6.551159 4.716964 5.586060 10.508636 8.338138 11.573245 6.244101 10.641779 3.568839 5.022274 0.000000 6.372709 6.405949 5.248714 6.280326 2.076072 3.312045 7.568151 6.978948 8.278721 9.066950 6.733285 5.543398 8.434765 7.526447 9.695556 8.081078 10.131561 9.392156 5.113196 3.950565 4.199003 2.621981 5.605265 1.087888 7.209598 7.549723 8.371647 9.615992 9.679917 7.191092 6.957379 4.912253 5.207460 10.458565 7.639677 11.166882 6.332640 9.946631 2.476632 5.833829 1.780963 0.000000 6.103873 5.825755 5.940648 6.601490 2.094800 2.749358 8.121130 7.834909 8.655472 9.574521 7.768026 6.529226 8.893303 7.964515 10.222830 8.568593 10.702734 9.944846 5.566331 4.193473 3.916293 3.195550 5.078995 1.090026 7.629468 8.486882 8.523351 10.268046 10.071973 8.398550 7.873236 5.704803 6.380155 10.991033 8.092823 11.772708 6.518322 10.518924 3.538491 5.027785 1.783413 1.781596 0.000000 C18H19F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0326,.0566,2.4722;-1.5598,-2.0676,2.2239;-.3648,-1.3246,-2.1222;.4178,-.897,-.0121;-4.0201,.0631,-.6948;-3.8308,-.1045,.6281;1.5012,2.0922,.8257;1.3254,2.3236,-.6423;2.1972,.8412,1.3487;2.8706,2.1881,1.4545;.6823,3.6033,-1.1251;-.0581,2.29,-1.2442;2.7057,-.22,.4241;1.8048,-1.0773,-.2417;4.0738,-.4082,.2122;2.2771,-2.0961,-1.0748;4.5499,-1.4097,-.6328;3.6463,-2.2557,-1.2734;-.5681,-.982,-.95;-1.9301,-.6152,-.5093;-2.5674,-.508,.7564;-2.9189,-.2371,-1.4076;-2.0841,-.7926,2.132;-5.3115,.5159,-1.2009;.6667,2.4369,1.4296;2.1245,1.9303,-1.2625;1.7811,.4528,2.2756;3.702,2.3793,.7846;2.9673,2.6353,2.4369;1.0673,4.0604,-2.0297;.3405,4.3054,-.3719;-.8879,2.1172,-.5681;-.1809,1.8499,-2.2271;4.7733,.2483,.7167;1.576,-2.7605,-1.5592;5.6164,-1.5311,-.7838;.1898,-.3759,.8236;4.0019,-3.0466,-1.924;-2.8929,-.1519,-2.4815;-2.8612,-.6801,2.8854;-5.5579,1.4811,-.7588;-5.2395,.6147,-2.2819;-6.0811,-.2133,-.9477; 0.3621718 0.1713331 0.1606853 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= 642 RedAO= T EigKep= 1.36D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 7.16D-07 NBFU= 639 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= 664 664 664 664 664 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.84145587677 -1136.84145588 1 1.132202014290e+03 -6.931194700716e+03 2.524789036013e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245822358 LenY= 4245378136 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3316 286.23 0.2910 0.000 87 88 0.69775 -1136.68227072 2 Singlet-A 4.6483 266.73 0.0974 0.000 81 88 0.11437 85 88 0.14185 86 88 0.62091 87 90 -0.25047 3 Singlet-A 4.9939 248.27 0.0123 0.000 81 88 0.46833 82 88 -0.21373 83 88 -0.11258 84 88 -0.18513 85 88 0.32994 86 88 -0.10172 87 90 0.19640 4 Singlet-A 5.0426 245.88 0.0906 0.000 84 88 -0.13828 85 88 -0.34342 86 88 0.29308 86 91 0.13602 87 90 0.48240 5 Singlet-A 5.1895 238.92 0.0138 0.000 87 89 0.69676 6 Singlet-A 5.4505 227.47 0.0452 0.000 81 88 -0.12572 84 88 0.48231 85 88 0.32680 86 90 -0.13875 86 91 0.12490 87 90 0.28626 7 Singlet-A 5.4752 226.45 0.1415 0.000 81 88 0.31547 82 88 -0.19429 83 88 -0.14470 84 88 0.37351 85 88 -0.33476 87 91 0.24076 8 Singlet-A 5.5151 224.81 0.0925 0.000 84 88 0.21144 86 89 -0.12999 86 90 0.46050 87 90 -0.12616 87 91 -0.42441 9 Singlet-A 5.6240 220.45 0.0181 0.000 82 88 -0.23041 83 88 0.62552 86 89 -0.16988 87 91 0.10651 10 Singlet-A 5.6347 220.04 0.0019 0.000 81 88 0.19251 82 88 0.26110 83 88 0.24963 84 89 -0.11940 86 89 0.52900 PT45642.200S 2021-12-24T15:32:45.000 -24.70293 -24.70108 -19.10753 -14.41524 -14.35752 -14.35642 -10.35046 -10.29967 -10.22765 -10.22582 -10.22309 -10.20857 -10.19835 -10.18855 -10.17983 -10.17761 -10.17593 -10.17504 -10.17414 -10.17315 -10.17266 -10.16601 -10.16300 -10.16170 -1.26617 -1.20934 -1.08007 -1.05654 -0.95247 -0.87850 -0.87351 -0.85565 -0.83540 -0.81743 -0.76067 -0.75579 -0.75224 -0.70290 -0.65940 -0.64448 -0.63440 -0.62062 -0.60334 -0.59494 -0.58235 -0.57999 -0.57179 -0.56100 -0.55699 -0.54876 -0.53071 -0.50927 -0.49950 -0.49430 -0.49055 -0.48673 -0.46888 -0.46390 -0.45381 -0.44935 -0.44213 -0.43882 -0.43507 -0.42930 -0.42363 -0.42157 -0.41743 -0.40839 -0.40268 -0.38688 -0.38183 -0.36777 -0.36239 -0.36105 -0.35353 -0.34102 -0.33667 -0.33321 -0.31241 -0.30894 -0.28707 -0.28334 -0.28049 -0.27248 -0.26667 -0.24673 -0.23141 -0.04940 -0.02089 -0.01773 -0.00483 0.00631 0.01266 0.01521 0.01917 0.02711 0.03184 0.03272 0.03656 0.04242 0.04413 0.04920 0.05070 0.05520 0.06092 0.06177 0.06500 0.07150 0.07357 0.07651 0.08000 0.08085 0.08473 0.08810 0.09233 0.09702 0.09943 0.10827 0.11118 0.11276 0.11528 0.11750 0.11943 0.12499 0.12605 0.13106 0.13380 0.13669 0.14294 0.14417 0.14527 0.14940 0.15240 0.15636 0.15782 0.16062 0.16378 0.16520 0.16883 0.17067 0.17305 0.17488 0.17997 0.18239 0.18674 0.18811 0.19037 0.19346 0.19616 0.20022 0.20076 0.20178 0.20348 0.20485 0.20732 0.20925 0.21115 0.21480 0.21786 0.21991 0.22251 0.22650 0.22841 0.23008 0.23473 0.23590 0.23799 0.24036 0.24192 0.24789 0.24915 0.25335 0.25455 0.25827 0.26198 0.26458 0.26671 0.26873 0.27322 0.27859 0.27982 0.28245 0.28513 0.28877 0.29217 0.29437 0.29616 0.30009 0.30353 0.30724 0.31264 0.31350 0.31977 0.32091 0.32676 0.32870 0.33453 0.33576 0.33971 0.34622 0.34944 0.35353 0.36001 0.36192 0.36632 0.36903 0.36988 0.37289 0.37807 0.37973 0.38618 0.38769 0.39052 0.40183 0.40305 0.40701 0.41051 0.42056 0.42600 0.42907 0.43863 0.44117 0.44916 0.45690 0.46760 0.47288 0.47945 0.48264 0.48786 0.48969 0.50167 0.50407 0.51356 0.52465 0.52797 0.53604 0.54495 0.55146 0.55313 0.55829 0.56203 0.56410 0.56942 0.57817 0.58785 0.59652 0.60222 0.60400 0.60962 0.61726 0.62402 0.62750 0.62893 0.63853 0.64340 0.65006 0.65432 0.65727 0.66007 0.66855 0.67723 0.68063 0.68259 0.68472 0.69150 0.69581 0.70094 0.70486 0.70846 0.70966 0.71061 0.71380 0.71945 0.72520 0.73247 0.73442 0.74396 0.74845 0.75007 0.75460 0.76091 0.76222 0.76903 0.77442 0.78260 0.78817 0.79209 0.79801 0.80782 0.81180 0.81943 0.82582 0.83023 0.83707 0.84377 0.84430 0.85802 0.86682 0.87610 0.87980 0.88169 0.88782 0.90011 0.90401 0.90743 0.92590 0.93333 0.93645 0.94671 0.95113 0.95629 0.97058 0.97321 0.98234 0.99607 1.00247 1.01107 1.01763 1.02519 1.03818 1.04348 1.05172 1.05293 1.06601 1.07875 1.08242 1.09058 1.10722 1.11558 1.12253 1.13080 1.13332 1.14722 1.15803 1.16624 1.18611 1.19798 1.21037 1.21308 1.24173 1.24879 1.25909 1.27669 1.28475 1.29659 1.30003 1.31495 1.31910 1.32239 1.34112 1.34710 1.36683 1.37349 1.38191 1.39582 1.40586 1.41666 1.43125 1.43735 1.44524 1.44907 1.45505 1.46524 1.47841 1.49523 1.50375 1.50863 1.51553 1.51937 1.52260 1.52859 1.54423 1.54731 1.55082 1.55627 1.56104 1.56794 1.56939 1.57695 1.58262 1.58331 1.59402 1.59479 1.60896 1.61408 1.62242 1.62739 1.63786 1.64279 1.64926 1.65658 1.66660 1.67171 1.67600 1.68020 1.69312 1.71014 1.72091 1.72718 1.73765 1.73952 1.74643 1.76054 1.76317 1.76720 1.77587 1.78891 1.79037 1.79816 1.80869 1.81864 1.82966 1.83014 1.84361 1.85006 1.86206 1.86562 1.87186 1.88325 1.89040 1.90236 1.90576 1.91992 1.92393 1.93079 1.93786 1.94152 1.94968 1.95410 1.96475 1.97112 1.97236 1.99149 1.99565 2.01512 2.01651 2.04090 2.04364 2.04733 2.05554 2.06906 2.07374 2.08153 2.08423 2.08753 2.09306 2.10392 2.12698 2.13869 2.14868 2.16341 2.17782 2.18009 2.19253 2.20990 2.22205 2.23007 2.23240 2.23888 2.25401 2.27353 2.28965 2.30455 2.32482 2.34000 2.35015 2.37100 2.38352 2.39188 2.39673 2.40228 2.42556 2.42992 2.44752 2.45411 2.46806 2.47428 2.48286 2.48816 2.49744 2.50959 2.51599 2.53245 2.54226 2.58211 2.58692 2.59320 2.60783 2.61505 2.63917 2.64575 2.65099 2.66772 2.67572 2.68257 2.69283 2.70928 2.71765 2.72365 2.72971 2.73439 2.75251 2.75889 2.76118 2.77603 2.78478 2.79155 2.79546 2.80457 2.81408 2.82690 2.83295 2.84473 2.85288 2.86302 2.86848 2.87431 2.88468 2.89196 2.90696 2.91625 2.91863 2.92611 2.94001 2.94665 2.95419 2.96905 2.97172 2.98227 2.99052 2.99502 3.00850 3.03106 3.03848 3.04856 3.05317 3.06273 3.08646 3.11124 3.13590 3.15480 3.17562 3.19084 3.20479 3.22165 3.24855 3.27257 3.31180 3.32707 3.34990 3.37417 3.38642 3.39789 3.42992 3.43726 3.46838 3.50643 3.50837 3.54894 3.56409 3.57791 3.59299 3.61223 3.62863 3.63863 3.68176 3.69071 3.72575 3.73842 3.76063 3.77231 3.78361 3.79886 3.82631 3.83186 3.85186 3.86345 3.88890 3.89770 3.95181 3.95725 4.00853 4.01194 4.03305 4.06095 4.07390 4.08090 4.10313 4.13415 4.14770 4.19611 4.22584 4.29853 4.36360 4.38062 4.44326 4.53960 4.61191 4.65611 4.77399 4.85178 4.88714 4.90549 4.98890 5.11618 5.13716 5.28987 5.43770 5.81566 6.37604 6.39476 6.40808 6.48335 6.58379 6.68046 23.62374 23.67551 23.77864 23.87350 23.89204 23.89618 23.92083 23.93347 23.93824 23.95858 23.97101 23.97812 24.01021 24.01638 24.07297 24.10070 24.11627 24.19244 35.51169 35.57906 35.65755 50.04032 66.76983 66.83278 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.111371 -0.114651 -0.432209 0.095120 0.081686 -0.103744 0.249309 -0.192105 -0.896181 -0.667138 -0.459477 -0.382039 1.145715 0.165285 -0.373330 -0.119000 -0.512827 -0.261065 -0.371904 1.127102 -0.982089 -0.177666 -0.069651 -0.286190 0.170514 0.181231 0.218984 0.165478 0.171452 0.166430 0.165410 0.196332 0.186160 0.162148 0.167745 0.162205 0.327210 0.164654 0.193679 0.251687 0.205101 0.188275 0.203726 -0.00000 -4.5302 4.0818 0.5711 6.1246 -103.9774 -146.3614 -142.2266 -4.0728 11.5492 -0.8470 26.8777 -15.5062 -11.3715 -4.0728 11.5492 -0.8470 -146.8483 -9.3708 46.0645 -4.5625 10.3696 -63.8182 -42.8286 17.0200 2.2171 20.2105 -5237.5498 -2332.4141 -1539.9107 -102.3718 282.5945 -23.6290 36.6412 -3.9582 -60.3630 -1423.9614 -1193.2810 -650.4624 14.6698 -47.6708 4.3035 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-301 APULGAR 2021-12-24T00:00:00.000 0 Electronic spectrum sedaxane_cis/ CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.8414559 RMSD=2.665e-09 PG=C01 [X(C18H19F2N3O1)] 0 0.9767074277 1.0586960084 -2.2443528791 0 1.4934259646 -0.9831062022 -2.889159475 0 0.3762751448 -2.0690948094 1.4051882163 0 -0.4385152357 -0.8221060308 -0.3352264136 0 4.0167447346 -0.2196228893 0.5981108331 0 3.804246367 0.1642131741 -0.6752473826 0 -1.5151467947 2.2492760725 0.132218415 0 -1.3131788632 1.8649544973 1.5643038606 0 -2.2283804152 1.3180161976 -0.8409535392 0 -2.8941361664 2.5915771252 -0.378699261 0 -0.6533372003 2.8387296884 2.5132884015 0 0.0799274839 1.5904743611 2.0756519919 0 -2.7286342811 -0.0274227076 -0.4177105927 0 -1.8226822797 -1.0807252711 -0.1735555649 0 -4.0942552201 -0.2861174478 -0.2757300973 0 -2.2879521221 -2.3502220981 0.1826913539 0 -4.5630071876 -1.544635261 0.0984437322 0 -3.6546913733 -2.5774482093 0.3241024341 0 0.5623972185 -1.2800594896 0.4694470935 0 1.9192520347 -0.7652796422 0.1910757968 0 2.5360534483 -0.153125612 -0.9334075823 0 2.9255881511 -0.7839182618 1.1474980272 0 2.0279617742 0.1449676911 -2.2971574119 0 5.3195128959 -0.0106668004 1.2210639746 0 -0.6884519119 2.8099376023 -0.2947297621 0 -2.1045487213 1.2533613182 1.9857676444 0 -1.8304334954 1.3395291626 -1.8530117329 0 -3.7128905317 2.4939456664 0.3260023158 0 -3.0041538259 3.3990115786 -1.093077121 0 -1.0200454113 2.8890209923 3.5322945218 0 -0.3193675996 3.786257671 2.1039017148 0 0.89709004 1.7074498017 1.3727699184 0 0.2160583951 0.789338122 2.7928873548 0 -4.7975732678 0.5183745672 -0.4575322788 0 -1.5834734217 -3.153721223 0.3429728123 0 -5.6277357784 -1.7173338623 0.2064284775 0 -0.2208551687 -0.0064861982 -0.8914636009 0 -4.0048184379 -3.5644975709 0.6039798899 0 2.9181225521 -1.1420536959 2.1638283582 0 2.793119389 0.5541175582 -2.9539388939 0 5.5651231455 1.0510311508 1.2044634017 0 5.2661970822 -0.3592440631 2.250215332 0 6.0797477867 -0.5739224702 0.6798231243 Gaussian 16 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H19F2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9767,1.0587,-2.2444;1.4934,-.9831,-2.8892;.3763,-2.0691,1.4052;-.4385,-.8221,-.3352;4.0167,-.2196,.5981;3.8042,.1642,-.6752;-1.5151,2.2493,.1322;-1.3132,1.865,1.5643;-2.2284,1.318,-.841;-2.8941,2.5916,-.3787;-.6533,2.8387,2.5133;.0799,1.5905,2.0757;-2.7286,-.0274,-.4177;-1.8227,-1.0807,-.1736;-4.0943,-.2861,-.2757;-2.288,-2.3502,.1827;-4.563,-1.5446,.0984;-3.6547,-2.5774,.3241;.5624,-1.2801,.4694;1.9193,-.7653,.1911;2.5361,-.1531,-.9334;2.9256,-.7839,1.1475;2.028,.145,-2.2972;5.3195,-.0107,1.2211;-.6885,2.8099,-.2947;-2.1045,1.2534,1.9858;-1.8304,1.3395,-1.853;-3.7129,2.4939,.326;-3.0042,3.399,-1.0931;-1.02,2.889,3.5323;-.3194,3.7863,2.1039;.8971,1.7074,1.3728;.2161,.7893,2.7929;-4.7976,.5184,-.4575;-1.5835,-3.1537,.343;-5.6277,-1.7173,.2064;-.2209,-.0065,-.8915;-4.0048,-3.5645,.604;2.9181,-1.1421,2.1638;2.7931,.5541,-2.9539;5.5651,1.051,1.2045;5.2662,-.3592,2.2502;6.0797,-.5739,.6798; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/water/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point sedaxane_cis/ CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 1251 A 1107 A 1107 1601 1251 87 87 2137.3989295434 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0480174669 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.202664 0.000000 4.843836 4.568240 0.000000 3.030682 3.206383 2.290831 0.000000 4.353794 4.371624 4.162324 4.591671 0.000000 3.355170 3.399653 4.589865 4.369149 1.346821 0.000000 3.643475 5.350563 4.883263 3.288013 6.075717 5.770219 0.000000 4.516580 5.985133 4.284427 3.404930 5.804057 5.839191 1.496450 0.000000 3.508470 4.831372 4.827205 2.835401 6.590662 6.144209 1.524143 2.630969 0.000000 4.562216 6.191242 5.966549 4.205377 7.524445 7.130804 1.509907 2.608192 1.509592 0.000000 5.334859 6.957116 5.135633 4.643480 5.901787 6.098348 2.599936 1.511357 4.005530 3.666859 0.000000 4.444035 5.768071 3.732263 3.449879 4.578003 4.844814 2.599080 1.509159 3.729491 3.983855 1.512397 0.000000 4.271514 4.984695 4.139064 2.425484 6.824146 6.540763 2.637865 3.084313 1.496527 2.624514 4.594828 4.089311 0.000000 4.086797 4.287261 2.881791 1.417371 5.952804 5.784798 3.358122 3.457857 2.522691 3.830914 4.893733 3.976703 1.410605 0.000000 5.603451 6.207897 5.098052 3.695302 8.158207 7.921410 3.639566 3.968277 2.524720 3.119618 5.420628 5.145328 1.397141 2.408710 0.000000 5.307473 5.060049 2.944765 2.454342 6.667925 6.646302 4.664243 4.541668 3.808854 5.010389 5.918519 4.971845 2.439279 1.398217 2.780901 0.000000 6.553966 6.776538 5.136064 4.209697 8.695830 8.574946 4.866658 4.933096 3.811525 4.485649 6.350660 5.940969 2.435831 2.792593 1.394131 2.414942 0.000000 6.424046 6.274559 4.204267 3.722866 8.030277 8.009442 5.283156 5.172593 4.308870 5.271736 6.567773 5.864033 2.812561 2.417457 2.408986 1.392697 1.393794 0.000000 3.606403 3.497890 1.238075 1.363469 3.615743 3.729053 4.109273 3.821990 4.031822 5.258949 4.756020 3.324550 3.631396 2.478264 4.819504 3.058099 5.145621 4.414542 0.000000 3.185371 3.117150 2.356858 2.416462 2.205197 2.273252 4.570132 4.387767 4.754793 5.895917 4.999977 3.533316 4.745303 3.772868 6.050601 4.495851 6.529599 5.862636 1.477682 0.000000 2.370369 2.366623 3.715456 3.106994 2.131295 1.332540 4.829008 5.012764 4.987247 6.109669 5.568045 4.257597 5.291378 4.520663 6.664174 5.417005 7.307371 6.766387 2.670824 1.421140 0.000000 4.324120 4.287816 2.866545 3.676564 1.345689 2.234590 5.472768 5.015715 5.910623 6.898727 5.272349 3.820601 5.915437 4.937545 7.179943 5.528577 7.599886 6.869848 2.508103 1.388454 2.209028 0.000000 1.393852 1.381574 4.619254 3.296652 3.531397 2.405442 4.783680 5.388178 4.648981 5.821806 6.130751 5.000579 5.117347 4.565027 6.461698 5.568010 7.213497 6.824595 3.439867 2.651730 1.485540 3.678888 0.000000 5.657969 5.698993 5.357857 6.019581 1.459088 2.433642 7.280488 6.901331 7.936498 8.763273 6.742688 5.545018 8.213315 7.355334 9.536000 8.026535 10.063674 9.377060 4.980606 3.632092 3.522739 2.516785 4.820416 0.000000 3.104937 5.087125 5.275256 3.640858 5.666946 5.227714 1.086301 2.176989 2.212593 2.218057 2.808385 2.774204 3.496867 4.054432 4.602762 5.423429 5.842009 6.181056 4.344729 4.451776 4.425504 5.296896 4.300080 6.808016 0.000000 5.236979 6.458492 4.186917 3.531324 6.447132 6.571233 2.185151 1.085331 2.830171 2.829306 2.213072 2.212162 2.794029 3.192191 3.382795 4.033675 4.175499 4.454119 3.978699 4.846318 5.659945 5.491401 6.053893 7.569625 3.103051 0.000000 2.848167 4.185245 5.206164 2.985595 6.529047 5.875212 2.206396 3.495951 1.087698 2.207416 4.764214 4.375712 2.176100 2.945889 3.202411 4.238829 4.426459 4.838435 4.240483 4.761161 4.705305 6.010976 4.063429 7.899032 2.427852 3.849518 0.000000 5.537057 7.037960 6.221516 4.706905 8.196631 7.933316 2.219796 2.772659 2.224492 1.084664 3.776766 4.273523 2.806986 4.074398 2.869891 5.051430 4.133354 5.071728 5.704540 6.508593 6.902347 7.449070 6.734690 9.415866 3.103609 2.623096 3.102326 0.000000 4.759177 6.531240 6.897015 4.997467 8.077602 7.549359 2.245080 3.503484 2.235158 1.083693 4.341213 4.777364 3.503210 4.723287 3.928938 5.932471 5.318777 6.176542 6.087321 6.574975 6.583090 7.594664 6.112348 9.287873 2.519294 3.859066 2.489295 1.826264 0.000000 6.380185 7.908602 5.572899 5.391508 6.606236 6.957139 3.494984 2.237773 4.801399 4.347018 1.084148 2.240083 5.198794 5.489666 5.833808 6.346424 6.633341 6.864120 5.409842 5.758222 6.468616 5.894554 7.127600 7.344384 3.842177 2.498655 5.662082 4.205688 5.058739 0.000000 5.294027 7.138887 5.937783 5.215415 6.092319 6.151997 2.771234 2.229402 4.290538 3.770942 1.084870 2.231972 5.167906 5.579811 6.041247 6.724787 7.102729 7.401947 5.395973 5.420961 5.735627 5.686031 6.175619 6.855145 2.615886 3.101031 4.891520 4.043142 4.192697 1.826551 0.000000 3.675704 5.075308 3.812426 3.331628 3.747793 3.876534 2.766122 2.224136 3.849779 4.268808 2.232577 1.084196 4.400168 4.190728 5.621867 5.293910 6.481715 6.338672 3.138984 2.924997 3.386207 3.220631 4.145912 4.746869 2.551466 3.097063 4.240332 4.792308 4.915434 3.120107 2.517095 0.000000 5.101463 6.087601 3.181512 3.579150 4.503361 5.029297 3.493945 2.237171 4.411302 4.793781 2.243664 1.083872 4.432409 4.056277 5.399243 4.789575 5.962124 5.693229 3.130612 3.476655 4.489531 3.538925 5.441210 5.399619 3.799255 2.500395 5.106390 4.942454 5.681627 2.546241 3.121363 1.823038 0.000000 6.068525 6.909698 6.077288 4.562152 8.907930 8.611860 3.757413 4.247600 2.717939 2.815574 5.602188 5.599682 2.140091 3.389357 1.083935 3.864833 2.149451 3.391349 5.729131 6.869076 7.379665 7.994955 7.078953 10.269031 4.707722 3.709758 3.380174 2.386073 3.452295 5.984012 6.106908 6.098614 5.981233 0.000000 5.567157 4.962415 2.478978 2.684644 6.327438 6.408821 5.407538 5.172216 4.670548 5.936927 6.440877 5.317563 3.415227 2.149729 3.861343 1.080551 3.395081 2.149975 2.851555 4.242265 5.253877 5.157021 5.558246 7.635513 6.064071 4.732089 5.007258 6.035797 6.857031 6.855943 7.270636 5.553797 4.978766 4.945254 0.000000 7.571746 7.799532 6.132610 5.293660 9.767935 9.658150 5.714271 5.769923 4.676107 5.136308 7.129092 6.856604 3.413230 3.876608 2.152306 3.399304 1.084035 2.155585 6.211130 7.606817 8.390079 8.655416 8.267153 11.125846 6.718919 4.940033 5.291995 4.627721 5.894819 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3.950565 4.199003 2.621981 5.605265 1.087888 7.209598 7.549723 8.371647 9.615992 9.679917 7.191092 6.957379 4.912253 5.207460 10.458565 7.639677 11.166882 6.332640 9.946631 2.476632 5.833829 1.780963 0.000000 6.103873 5.825755 5.940648 6.601490 2.094800 2.749358 8.121130 7.834909 8.655472 9.574521 7.768026 6.529226 8.893303 7.964515 10.222830 8.568593 10.702734 9.944846 5.566331 4.193473 3.916293 3.195550 5.078995 1.090026 7.629468 8.486882 8.523351 10.268046 10.071973 8.398550 7.873236 5.704803 6.380155 10.991033 8.092823 11.772708 6.518322 10.518924 3.538491 5.027785 1.783413 1.781596 0.000000 C18H19F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0326,.0566,2.4722;-1.5598,-2.0676,2.2239;-.3648,-1.3246,-2.1222;.4178,-.897,-.0121;-4.0201,.0631,-.6948;-3.8308,-.1045,.6281;1.5012,2.0922,.8257;1.3254,2.3236,-.6423;2.1972,.8412,1.3487;2.8706,2.1881,1.4545;.6823,3.6033,-1.1251;-.0581,2.29,-1.2442;2.7057,-.22,.4241;1.8048,-1.0773,-.2417;4.0738,-.4082,.2122;2.2771,-2.0961,-1.0748;4.5499,-1.4097,-.6328;3.6463,-2.2557,-1.2734;-.5681,-.982,-.95;-1.9301,-.6152,-.5093;-2.5674,-.508,.7564;-2.9189,-.2371,-1.4076;-2.0841,-.7926,2.132;-5.3115,.5159,-1.2009;.6667,2.4369,1.4296;2.1245,1.9303,-1.2625;1.7811,.4528,2.2756;3.702,2.3793,.7846;2.9673,2.6353,2.4369;1.0673,4.0604,-2.0297;.3405,4.3054,-.3719;-.8879,2.1172,-.5681;-.1809,1.8499,-2.2271;4.7733,.2483,.7167;1.576,-2.7605,-1.5592;5.6164,-1.5311,-.7838;.1898,-.3759,.8236;4.0019,-3.0466,-1.924;-2.8929,-.1519,-2.4815;-2.8612,-.6801,2.8854;-5.5579,1.4811,-.7588;-5.2395,.6147,-2.2819;-6.0811,-.2133,-.9477; 0.3621718 0.1713331 0.1606853 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= 1107 RedAO= T EigKep= 1.12D-06 NBF= 1107 NBsUse= 1102 1.00D-06 EigRej= 9.37D-07 NBFU= 1102 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= 1231 1231 1231 1231 1231 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.84694861875 -1136.91637095322 -0.069422334471 -1136.91644071181 -0.000069758592 -1136.91673378153 -0.000293069717 -1136.91675872304 -0.000024941507 -1136.91676208334 -0.000003360300 -1136.91676256929 -0.000000485953 -1136.91676259992 -0.000000030634 -1136.91676260091 -0.000000000989 -1136.91676260102 -0.000000000104 -1136.91676260101 0.000000000010 -1136.91676260 11 1.131848465869e+03 -6.931258940010e+03 2.525131517004e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243561362 LenY= 4241995110 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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2.56019 2.56682 2.57594 2.59517 2.61183 2.62757 2.64792 2.65747 2.67830 2.69020 2.69607 2.70992 2.72125 2.73224 2.74200 2.74426 2.75800 2.76708 2.78155 2.79083 2.79572 2.80282 2.81027 2.81879 2.82827 2.83673 2.84954 2.85615 2.86174 2.87517 2.88274 2.89350 2.90083 2.90426 2.91218 2.91698 2.92024 2.92146 2.93209 2.94183 2.94595 2.95068 2.95441 2.96380 2.96817 2.98406 2.98704 2.99579 2.99983 3.00682 3.00971 3.01524 3.02730 3.03365 3.03682 3.03860 3.05633 3.06557 3.07278 3.07895 3.08703 3.09376 3.10384 3.10760 3.11908 3.13136 3.13835 3.14576 3.14873 3.15360 3.16489 3.16998 3.18051 3.18730 3.19926 3.20439 3.21189 3.21340 3.22479 3.22495 3.23592 3.24419 3.24541 3.25445 3.26477 3.27044 3.27357 3.27960 3.28330 3.29154 3.30150 3.30704 3.31881 3.32449 3.32703 3.34265 3.34635 3.34793 3.35562 3.36788 3.38184 3.38733 3.39219 3.40073 3.40915 3.42390 3.42777 3.43220 3.43669 3.43953 3.45892 3.46298 3.46760 3.47016 3.48536 3.48587 3.49714 3.50549 3.51057 3.52152 3.52933 3.53332 3.53861 3.55263 3.55958 3.57257 3.57816 3.58409 3.58989 3.59520 3.60130 3.61095 3.61828 3.62795 3.63846 3.64909 3.65312 3.66570 3.67714 3.68156 3.69731 3.70677 3.71413 3.72060 3.72721 3.73190 3.74578 3.75840 3.76549 3.77424 3.79146 3.80486 3.81275 3.81479 3.82047 3.82706 3.83691 3.84914 3.85670 3.85981 3.87695 3.90003 3.92669 3.93188 3.95079 3.96541 3.96750 3.97548 3.98157 3.99083 4.00254 4.01115 4.02647 4.03245 4.03544 4.04353 4.05827 4.07119 4.08203 4.09221 4.09797 4.11567 4.11891 4.13644 4.14419 4.16572 4.16684 4.17992 4.18139 4.19158 4.19853 4.20971 4.22881 4.23241 4.24557 4.25611 4.25784 4.26236 4.27358 4.29123 4.29388 4.30696 4.30812 4.32229 4.32538 4.33980 4.34162 4.34947 4.36796 4.37054 4.37657 4.38658 4.40364 4.41254 4.41363 4.42953 4.43186 4.44289 4.44871 4.45777 4.46341 4.47060 4.47307 4.48720 4.49461 4.50795 4.51140 4.51285 4.52662 4.53308 4.53991 4.54801 4.55301 4.55910 4.56674 4.57159 4.58683 4.59612 4.61047 4.62215 4.63332 4.65433 4.65936 4.66527 4.67987 4.69221 4.70125 4.71128 4.72712 4.73433 4.74122 4.74988 4.75947 4.76907 4.77646 4.79322 4.79966 4.81234 4.82382 4.83902 4.84904 4.85687 4.86188 4.87858 4.88491 4.90978 4.92344 4.92935 4.93265 4.94159 4.95216 4.96896 4.98868 5.00370 5.00808 5.06276 5.08643 5.10414 5.13594 5.14151 5.16018 5.16283 5.17950 5.19197 5.23803 5.24418 5.25609 5.27048 5.29846 5.34029 5.36094 5.38254 5.39450 5.41074 5.43805 5.45948 5.47538 5.48805 5.53803 5.60619 5.61843 5.65451 5.65692 5.68471 5.71479 5.71947 5.74763 5.76486 5.77140 5.77750 5.79056 5.81027 5.81594 5.82980 5.84392 5.88384 5.89812 5.93951 5.97744 5.99881 6.06041 6.12103 6.17820 6.23206 6.27966 6.29953 6.38658 6.45471 6.51155 6.52629 6.56857 6.60525 6.61574 6.62082 6.62892 6.64044 6.64341 6.69056 6.70884 6.73552 6.75287 6.77693 6.83107 6.86214 6.89390 6.89912 6.92170 7.01514 7.09374 7.10356 7.14732 7.17485 7.19880 7.20226 7.20759 7.21526 7.22073 7.26666 7.28319 7.30063 7.30720 7.31655 7.32851 7.34069 7.34221 7.35046 7.35901 7.37704 7.38485 7.38968 7.40063 7.41665 7.43320 7.44523 7.45731 7.46677 7.47287 7.47686 7.48984 7.49425 7.55098 7.56190 7.57259 7.57874 7.58179 7.60258 7.61146 7.64026 7.65378 7.66604 7.67865 7.69300 7.69515 7.72254 7.73712 7.74993 7.75736 7.77896 7.81292 7.82397 7.87689 7.88026 7.89567 7.93017 7.94113 7.94522 7.95037 7.95864 7.96922 7.97894 7.99760 8.00638 8.02207 8.04985 8.05238 8.07385 8.09385 8.10091 8.13772 8.16632 8.21130 8.22773 8.28491 8.29274 8.34536 8.34808 8.36141 8.41399 8.45097 8.45910 8.49242 8.50867 8.52764 8.55290 8.64667 8.70652 8.84602 8.92997 8.95065 8.99217 9.08927 9.38980 10.16663 10.46461 10.48218 10.50679 10.58138 10.68952 10.77615 10.79963 10.86921 10.96521 11.03391 11.25583 11.40940 11.46136 12.19415 14.43416 14.50057 14.67601 14.84403 15.11980 19.31677 19.34162 19.36736 19.39358 19.41420 19.43205 19.45743 19.47361 19.68168 19.78148 24.12410 24.36764 24.37086 24.39503 24.45826 24.62228 24.67386 24.69193 24.70290 24.81671 24.96329 25.00430 25.14433 25.24213 25.36401 25.41190 25.47859 25.78511 36.14209 36.18861 36.23871 50.45533 67.01808 67.02796 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.456187 -0.446092 -0.853315 -0.645138 -0.420977 -0.711392 0.092557 -0.131642 -0.315448 -0.411942 -0.378740 -0.473299 0.785637 0.144535 -0.322453 -0.019933 -0.407721 -0.260110 0.842626 -0.081785 0.132217 0.053640 0.953257 -0.057934 0.134027 0.143602 0.159600 0.173048 0.164916 0.166128 0.161022 0.208157 0.167518 0.154861 0.155973 0.156190 0.366626 0.154478 0.232495 0.195134 0.162930 0.170391 0.162540 -0.00000 -4.4706 4.0303 0.6518 6.0543 -104.5849 -145.7648 -141.9323 -3.9006 11.6133 -1.0339 26.1757 -15.0041 -11.1716 -3.9006 11.6133 -1.0339 -147.3879 -10.2111 46.3678 -5.4052 10.5292 -62.9201 -42.3348 16.5762 3.0010 19.6239 -5256.9502 -2327.7333 -1537.7137 -97.8413 281.3003 -20.6586 33.3939 -3.5594 -60.1053 -1422.8308 -1194.3206 -649.5335 13.0683 -46.4464 4.0651 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-301 APULGAR 2021-12-24T00:00:00.000 0 Single Point sedaxane_cis/ CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.9167626 RMSD=5.666e-09 Dipole=1.7652202,1.5540622,0.3775444 Quadrupole=19.780385,-11.2568032,-8.5235818,-0.8494615,8.5626464,-0.5221445 PG=C01[X(C18H19F2N3O1)] 0 0.9767074277 1.0586960084 -2.2443528791 0 1.4934259646 -0.9831062022 -2.889159475 0 0.3762751448 -2.0690948094 1.4051882163 0 -0.4385152357 -0.8221060308 -0.3352264136 0 4.0167447346 -0.2196228893 0.5981108331 0 3.804246367 0.1642131741 -0.6752473826 0 -1.5151467947 2.2492760725 0.132218415 0 -1.3131788632 1.8649544973 1.5643038606 0 -2.2283804152 1.3180161976 -0.8409535392 0 -2.8941361664 2.5915771252 -0.378699261 0 -0.6533372003 2.8387296884 2.5132884015 0 0.0799274839 1.5904743611 2.0756519919 0 -2.7286342811 -0.0274227076 -0.4177105927 0 -1.8226822797 -1.0807252711 -0.1735555649 0 -4.0942552201 -0.2861174478 -0.2757300973 0 -2.2879521221 -2.3502220981 0.1826913539 0 -4.5630071876 -1.544635261 0.0984437322 0 -3.6546913733 -2.5774482093 0.3241024341 0 0.5623972185 -1.2800594896 0.4694470935 0 1.9192520347 -0.7652796422 0.1910757968 0 2.5360534483 -0.153125612 -0.9334075823 0 2.9255881511 -0.7839182618 1.1474980272 0 2.0279617742 0.1449676911 -2.2971574119 0 5.3195128959 -0.0106668004 1.2210639746 0 -0.6884519119 2.8099376023 -0.2947297621 0 -2.1045487213 1.2533613182 1.9857676444 0 -1.8304334954 1.3395291626 -1.8530117329 0 -3.7128905317 2.4939456664 0.3260023158 0 -3.0041538259 3.3990115786 -1.093077121 0 -1.0200454113 2.8890209923 3.5322945218 0 -0.3193675996 3.786257671 2.1039017148 0 0.89709004 1.7074498017 1.3727699184 0 0.2160583951 0.789338122 2.7928873548 0 -4.7975732678 0.5183745672 -0.4575322788 0 -1.5834734217 -3.153721223 0.3429728123 0 -5.6277357784 -1.7173338623 0.2064284775 0 -0.2208551687 -0.0064861982 -0.8914636009 0 -4.0048184379 -3.5644975709 0.6039798899 0 2.9181225521 -1.1420536959 2.1638283582 0 2.793119389 0.5541175582 -2.9539388939 0 5.5651231455 1.0510311508 1.2044634017 0 5.2661970822 -0.3592440631 2.250215332 0 6.0797477867 -0.5739224702 0.6798231243