Gaussian 16 GINC-BELVIS8 APULGAR Optimization sedaxane_cis/ CONF8 gas 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 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:1.0166,1.3857,-1.9963;1.1216,-.5887,-2.9101;.4582,-2.4599,1.0719;-.5175,-.8235,-.1838;4.0322,-.6126,.2989;3.7441,-.0192,-.8477;-1.7276,2.2084,-.307;-1.5969,2.0472,1.1684;-2.3152,1.1038,-1.1602;-3.0696,2.3802,-.9388;-1.0163,3.1599,1.9858;-.2358,1.8978,1.777;-2.7918,-.1728,-.5555;-1.879,-1.1264,-.0699;-4.1495,-.4527,-.4894;-2.3525,-2.3187,.4777;-4.6236,-1.6367,.0518;-3.7155,-2.5622,.5346;.5412,-1.4844,.3538;1.8815,-.9313,.0416;2.4505,-.194,-1.0228;2.9582,-1.1816,.863;1.8627,.3467,-2.2732;5.3871,-.5972,.79;-.9139,2.7646,-.7623;-2.3916,1.4755,1.6363;-1.866,.9944,-2.145;-3.9312,2.3495,-.2826;-3.1736,3.0663,-1.769;-1.4352,3.3528,2.9647;-.688,4.0521,1.4669;.6229,1.9377,1.1165;-.1165,1.2155,2.6085;-4.8474,.2786,-.8771;-1.6647,-3.0518,.8629;-5.6868,-1.8314,.0925;-.3254,.0666,-.6135;-4.0625,-3.4935,.9629;3.0046,-1.7267,1.7913;2.6397,.7153,-2.9456;5.7002,.4212,1.0111;5.4428,-1.191,1.698;6.0574,-1.0221,.0462; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-2989406/Gau-1462.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-2989406/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/gas/CONF8 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization sedaxane_cis/ CONF8 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 1.3683 1.3527 1.2142 1.3994 1.3589 1.0069 1.3228 1.3399 1.4412 1.3171 1.4899 1.5144 1.4933 1.0857 1.4977 1.4984 1.0851 1.4991 1.4908 1.0878 1.0835 1.082 1.4986 1.0822 1.0831 1.084 1.0821 1.4066 1.3878 1.3949 1.3855 1.0827 1.3858 1.0765 1.3836 1.0816 1.0822 1.4831 1.4143 1.3772 1.4837 1.0775 1.0917 1.0882 1.0864 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 128.3518 114.314 116.751 112.3827 119.6914 127.9242 105.6425 120.8702 120.683 113.8929 115.3473 115.9204 119.607 119.5142 114.8146 116.1117 115.9547 121.3368 115.0333 120.5486 115.2829 114.3994 117.0774 118.9417 117.7491 118.3525 113.9678 118.4224 117.9082 118.54 117.984 113.8229 117.9282 118.3626 117.8018 118.7708 113.8342 120.87 120.3174 118.7978 117.1622 123.1825 119.6495 121.7173 118.5095 119.7728 120.0158 120.3735 119.6099 118.9054 120.3234 120.771 120.9105 118.8687 120.2206 124.8502 119.0697 116.0688 135.7568 120.8798 103.2389 111.3657 116.921 131.6699 107.3635 122.8867 129.749 106.3519 110.5579 107.9594 111.2152 109.4802 111.1123 110.4728 109.0948 110.0101 109.085 109.1002 109.0527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 170.7485 -10.1349 -0.1155 179.0011 -2.0188 179.2198 168.656 -10.1054 0.7453 -179.69 -0.8727 178.8071 179.6068 -0.7134 64.196 -175.8979 -56.3135 -116.3144 3.5917 123.1761 -0.3285 -178.2142 -179.7745 110.025 -34.6446 -108.8637 -179.0642 36.2662 36.0981 -34.1024 -178.772 0.5201 -144.38 144.1612 -0.739 -1.9115 141.6059 -146.2049 -2.6875 142.5977 -1.1447 -2.0982 -145.8406 1.5431 -142.1569 145.8265 2.1265 3.4743 -140.1824 147.4976 3.8409 -72.6426 108.7753 -143.2195 38.1983 72.4618 -106.1203 -143.9737 0.1893 0.0871 144.2501 -0.1535 -179.3028 178.4498 -0.6995 179.2167 -0.5446 0.6054 -179.1559 -178.7405 1.5911 0.3552 -179.3133 -0.1527 179.9716 179.6057 -0.2701 0.1055 179.9741 179.7765 -0.355 -0.2104 179.9229 179.6648 -0.2019 153.0103 -22.1733 -28.1526 156.6638 -175.929 1.547 -0.1744 177.3016 177.1528 -2.4974 0.603 -179.0472 -112.5894 129.4979 7.2662 70.0469 -47.8657 -170.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2139.3615170822 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= 1.04D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 5.28D-07 NBFU= 639 Berny optimization. local minimum Step number 16 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00363 0.00760 0.00997 0.01216 0.01293 0.01623 0.01690 0.01729 0.01854 0.01955 0.01977 0.02016 0.02087 0.02148 0.02208 0.02239 0.02267 0.02288 0.02292 0.02296 0.02407 0.02429 0.02584 0.02694 0.02980 0.03149 0.03152 0.03270 0.03648 0.03690 0.03898 0.03988 0.04047 0.04307 0.05648 0.07580 0.07710 0.07824 0.09924 0.10058 0.10231 0.10491 0.10565 0.10835 0.11218 0.15241 0.15409 0.15647 0.15898 0.15949 0.15979 0.15999 0.16001 0.16004 0.16010 0.16029 0.16059 0.16265 0.16350 0.17302 0.18662 0.22000 0.22586 0.23344 0.23506 0.23991 0.24167 0.24364 0.24730 0.24997 0.25018 0.25200 0.26269 0.26594 0.26767 0.28703 0.30394 0.31332 0.32456 0.32940 0.33430 0.33728 0.34152 0.34563 0.34732 0.35034 0.35065 0.35089 0.35262 0.35388 0.35426 0.35581 0.35605 0.35630 0.35655 0.35734 0.35735 0.35743 0.35752 0.35809 0.36124 0.36324 0.37443 0.39618 0.41376 0.43442 0.44931 0.45235 0.46537 0.46939 0.47598 0.48088 0.48222 0.49188 0.49408 0.51381 0.55256 0.58665 0.59814 0.61513 0.87500 0.97724 -3.67237336e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 2.63001 2.59181 2.31376 2.66803 2.58737 1.90736 2.53953 2.55349 2.74926 2.51721 2.82713 2.88533 2.84828 2.05221 2.85345 2.85348 2.05094 2.85525 2.83048 2.05595 2.04915 2.04757 2.85675 2.04805 2.04950 2.04946 2.04767 2.67130 2.63610 2.64668 2.63249 2.04859 2.63063 2.03794 2.63011 2.04831 2.04889 2.81559 2.68697 2.61691 2.81053 2.03620 2.05989 2.06145 2.05791 2.06044 2.23173 1.99843 2.03153 1.95827 2.08957 2.23533 1.83604 2.10926 2.10428 1.99028 2.00505 2.03005 2.09314 2.09081 1.99854 2.02739 2.02053 2.11965 1.99658 2.11736 2.01084 1.99406 2.03690 2.07679 2.04773 2.06513 1.99752 2.06592 2.05102 2.06732 2.05451 1.99546 2.05041 2.06345 2.05415 2.07302 1.99403 2.10426 2.11086 2.06798 2.05036 2.13642 2.09627 2.12262 2.06808 2.09248 2.09298 2.08556 2.10457 2.08089 2.09751 2.10479 2.10560 2.07857 2.09900 2.17574 2.08595 2.02134 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0.00006 0.00002 -0.00007 -0.00003 -0.00002 0.00002 -0.00031 -0.00032 -0.00032 -0.00036 -0.00037 -0.00037 -0.00003 -0.00004 0.00005 0.00005 0.00004 0.00006 0.00006 0.00004 0.00007 0.00006 0.00005 -0.00001 -0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00003 0.00005 0.00002 0.00004 -0.00004 -0.00003 -0.00006 -0.00005 -0.00005 -0.00004 0.00002 0.00001 0.00002 0.00001 0.00006 0.00004 0.00005 0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00005 -0.00005 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00020 -0.00016 -0.00025 -0.00020 0.00004 0.00005 -0.00001 0.00000 0.00001 -0.00003 0.00004 0.00000 0.00005 0.00005 0.00002 0.00004 0.00003 0.00000 2.63003 2.59175 2.31376 2.66803 2.58736 1.90736 2.53950 2.55351 2.74925 2.51722 2.82713 2.88533 2.84827 2.05221 2.85345 2.85348 2.05094 2.85525 2.83048 2.05595 2.04915 2.04758 2.85675 2.04805 2.04951 2.04945 2.04767 2.67130 2.63610 2.64668 2.63249 2.04859 2.63063 2.03794 2.63011 2.04831 2.04889 2.81561 2.68698 2.61691 2.81055 2.03620 2.05990 2.06145 2.05791 2.06045 2.23176 1.99843 2.03153 1.95827 2.08959 2.23532 1.83606 2.10927 2.10429 1.99027 2.00504 2.03006 2.09314 2.09082 1.99853 2.02739 2.02054 2.11968 1.99656 2.11738 2.01083 1.99405 2.03689 2.07681 2.04772 2.06514 1.99750 2.06592 2.05102 2.06732 2.05451 1.99545 2.05042 2.06344 2.05417 2.07302 1.99402 2.10427 2.11085 2.06798 2.05036 2.13643 2.09627 2.12262 2.06808 2.09248 2.09298 2.08556 2.10456 2.08088 2.09751 2.10479 2.10561 2.07857 2.09901 2.17575 2.08595 2.02133 2.36189 2.11485 1.80602 1.94728 2.03970 2.29574 1.87709 2.14941 2.25667 1.84211 1.93016 1.88197 1.94835 1.90312 1.95363 1.91785 1.89680 1.91236 1.91335 1.90996 1.91347 2.80437 -0.35488 -0.10593 3.01800 0.02906 -3.09331 2.93562 -0.18675 0.00825 -3.12985 -0.01095 3.12609 3.12680 -0.01935 1.10619 -3.08338 -0.99290 -2.03130 0.06231 2.15280 -0.00240 -3.11496 -3.12947 1.92310 -0.59457 -1.89406 -3.12467 0.64084 0.65063 -0.57998 -3.09765 -0.01019 -2.51835 2.48788 -0.02028 -0.03967 2.47262 -2.57148 -0.05919 2.48657 -0.02706 -0.03874 -2.55238 0.03100 -2.47482 2.54117 0.03535 0.06309 -2.44798 2.59156 0.08050 -1.24171 1.91454 -2.48202 0.67422 1.26728 -1.85966 -2.52229 0.00549 -0.00058 2.52720 -0.01078 -3.13515 3.11651 -0.00785 3.13547 -0.00672 0.00824 -3.13396 -3.12109 0.03368 0.00239 -3.12602 -0.00304 3.13949 3.13917 -0.00149 0.00297 -3.13964 3.13123 -0.01137 -0.00269 3.13992 3.13796 -0.00261 2.78385 -0.32096 -0.37592 2.80246 -3.11312 -0.00613 -0.00389 3.10310 3.12359 -0.01307 0.00859 -3.12807 -2.07111 2.16670 0.02777 1.10655 -0.93883 -3.07775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000002 0.000791 0.000148 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.883502e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 1.3917 1.3715 1.2244 1.4119 1.3692 1.0093 1.3439 1.3512 1.4548 1.3321 1.4961 1.5269 1.5072 1.086 1.51 1.51 1.0853 1.5109 1.4978 1.088 1.0844 1.0835 1.5117 1.0838 1.0846 1.0845 1.0836 1.4136 1.395 1.4006 1.3931 1.0841 1.3921 1.0784 1.3918 1.0839 1.0842 1.4899 1.4219 1.3848 1.4873 1.0775 1.09 1.0909 1.089 1.0903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 127.8689 114.5018 116.398 112.2007 119.7237 128.0752 105.1974 120.8517 120.5666 114.0344 114.881 116.3134 119.9281 119.7947 114.5077 116.1608 115.7681 121.4468 114.3958 121.316 115.2127 114.2514 116.7055 118.9912 117.3262 118.3231 114.4493 118.3684 117.5147 118.4484 117.7148 114.3312 117.4796 118.2268 117.6944 118.7755 114.2492 120.5653 120.9432 118.4863 117.4769 122.408 120.1073 121.6171 118.4925 119.8903 119.9191 119.4937 120.5828 119.226 120.1784 120.5955 120.6423 119.0936 120.2641 124.6605 119.5163 115.8142 135.327 121.1719 103.4773 111.5717 116.8651 131.5364 107.5495 123.1524 129.2975 105.5447 110.5909 107.8296 111.6316 109.0395 111.9361 109.8847 108.6785 109.5687 109.6271 109.433 109.6341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 160.6711 -20.3417 -6.0708 172.9164 1.6625 -177.2389 168.19 -10.7114 0.4692 -179.3284 -0.6234 179.1134 179.1532 -1.1099 63.3981 -176.6464 -56.8706 -116.3638 3.5917 123.3675 -0.1356 -178.4717 -179.3086 110.1824 -34.0687 -108.5248 -179.0338 36.7151 37.2747 -33.2343 -177.4854 -0.5834 -144.2906 142.546 -1.1612 -2.2716 141.6719 -147.333 -3.3895 142.4712 -1.5497 -2.22 -146.2409 1.7771 -141.796 145.599 2.0259 3.6127 -140.2616 148.4843 4.61 -71.1424 109.6966 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0470069598 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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4.525216 7.375419 0.000000 2.013496 2.011146 5.631885 4.418421 3.813266 2.502883 5.183687 5.902513 5.230155 6.191800 6.423478 5.481072 5.974273 5.639435 7.309020 6.761553 8.207373 7.959502 4.503443 3.514763 2.147424 4.300761 1.090049 4.877296 4.470429 6.716793 4.561822 7.187572 6.299280 7.466031 6.246859 4.507356 6.066831 7.780081 6.845120 9.236107 3.707392 8.842612 5.376400 0.000000 5.751166 6.131367 6.007914 6.488624 2.094318 2.748301 7.616896 7.287922 8.304195 9.092248 7.029040 5.931367 8.661095 7.843577 10.006911 8.569480 10.588746 9.928543 5.562414 4.186613 3.905622 3.197531 5.078949 1.090871 7.076893 8.016564 8.229687 9.779064 9.563818 7.642912 7.037575 5.080624 5.870727 10.708078 8.192514 11.658882 6.284162 10.570815 3.559977 5.033373 0.000000 6.389275 6.379272 5.221817 6.309007 2.077805 3.306142 8.068053 7.580912 8.576603 9.526855 7.503359 6.214689 8.625003 7.582716 9.894038 8.033494 10.248440 9.390423 5.125281 3.960399 4.196225 2.637924 5.600479 1.088999 7.739669 8.109975 8.582486 10.113097 10.147879 8.016037 7.758291 5.542796 5.872530 10.724927 7.460210 11.299112 6.384094 9.877291 2.521697 5.805543 1.781567 0.000000 6.052733 5.776772 5.943434 6.616556 2.089979 2.699786 8.340889 8.164378 8.737698 9.746163 8.191920 6.927246 8.951980 7.988701 10.287658 8.579627 10.757096 9.970754 5.587378 4.204842 3.885397 3.229443 5.028483 1.090339 7.848158 8.816064 8.522405 10.481722 10.219872 8.877269 8.282287 6.059800 6.825953 11.068265 8.073720 11.833428 6.523084 10.531922 3.611635 4.941313 1.780530 1.781209 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:-.9441,1.4991,1.7403;-1.4121,-.3413,2.8516;-.5867,-2.3857,-1.1705;.3836,-.8171,.2002;-4.1425,-.3648,-.5458;-3.8535,.2912,.5909;1.6323,2.1942,.0085;1.4831,1.8853,-1.4477;2.2393,1.1727,.9674;2.9958,2.4298,.6062;.8943,2.9168,-2.3801;.1071,1.6739,-2.0327;2.6931,-.1729,.491;1.7513,-1.1539,.1048;4.0494,-.4939,.4341;2.186,-2.4116,-.3319;4.4867,-1.7433,.0002;3.5477,-2.6966,-.3828;-.6753,-1.4161,-.4281;-2.0089,-.7987,-.1829;-2.5659,.0394,.8216;-3.075,-1.0332,-1.0351;-1.9779,.6228,2.0569;-5.4855,-.29,-1.1003;.8175,2.7811,.4219;2.2713,1.2629,-1.859;1.7944,1.1686,1.9602;3.8447,2.3257,-.0604;3.1118,3.1955,1.364;1.3074,3.0041,-3.3783;.57,3.8567,-1.9469;-.742,1.7847,-1.3672;-.0164,.9066,-2.7878;4.7714,.2559,.7371;1.4596,-3.1477,-.6379;5.5466,-1.9671,-.0365;.2017,.0765,.6328;3.8694,-3.6739,-.7247;-3.1135,-1.6294,-1.9318;-2.7167,1.1744,2.6384;-5.7138,.7389,-1.3818;-5.5357,-.9297,-1.9801;-6.2068,-.6314,-.3574; 0.3678596 0.1713013 0.1568562 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= 1.21D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 6.14D-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= 663 663 663 663 663 MxSgAt= 43 MxSgA2= 43. 1 -1.33429548e+00 8.15824078e-01 -5.28029952e-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 -0.011179023 0.010987809 0.003082403 -0.008352162 -0.009455701 -0.007904477 -0.002397891 -0.013994228 0.010173701 -0.000055576 0.003841309 -0.003572729 0.008623276 -0.002849014 0.008394868 0.010955059 0.010027180 -0.013476156 0.006891225 0.004157458 0.001819969 -0.005711814 -0.002852624 -0.001900851 0.000917939 -0.004884256 -0.005474766 -0.008168513 0.006197860 -0.002289815 -0.000889587 0.009005791 0.004541329 0.008363919 -0.005577575 0.002173030 -0.000456992 0.001937121 -0.002215474 -0.002225540 -0.000685233 0.000298367 -0.003948040 0.003465995 -0.001814198 0.002418260 -0.004973905 0.002376677 -0.005040232 -0.000762002 0.000125965 -0.001664154 -0.004939852 0.002239156 0.005540869 0.006963706 -0.004561872 -0.004349922 -0.000424575 -0.000143430 -0.010428671 0.000196632 -0.004951450 -0.002676221 -0.006092318 0.010285976 0.014091283 0.000481705 0.002070087 0.007617604 -0.000581721 0.003787785 0.001148440 -0.000449178 -0.000196622 -0.000222751 -0.000359882 -0.000389624 0.000619832 -0.000258757 -0.000008839 -0.000313713 -0.000317980 0.000570679 0.000014489 0.000790481 -0.000896850 -0.000448203 0.000069447 0.001227930 0.000310317 0.000724694 -0.000958560 0.000243573 -0.000079675 -0.000867569 0.000082075 -0.000720852 0.000922374 -0.000565043 0.000636595 -0.000307226 0.002116054 0.000421168 -0.000005336 -0.001586971 -0.000302598 0.000068441 0.001615831 0.002023460 -0.001884314 -0.000505938 -0.001388350 0.000672872 -0.000618788 -0.000270348 -0.000223562 -0.000236645 -0.000140951 -0.000555006 0.000059139 0.002267064 -0.000005923 -0.000416573 -0.001169058 0.001690502 0.000829776 -0.000664841 -0.001917460 0.014091283 0.004587124 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1136.82207554646 -1136.82207599299 -0.000000446536 -1136.82207599291 0.000000000080 -1136.82207599820 -0.000000005288 -1136.82207599830 -0.000000000103 -1136.82207599859 -0.000000000287 -1136.82207599849 0.000000000100 -1136.82207599868 -0.000000000193 -1136.82207600 8 1.132256852268e+03 -6.930292236145e+03 2.524018875752e+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) PT150805.100S 2021-12-24T13:02:43.000 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 -0.069893 -0.069195 -0.290552 0.091013 0.075193 -0.077292 0.207767 -0.168295 -1.082137 -0.602096 -0.296212 -0.374986 1.066324 0.287716 -0.196827 -0.048675 -0.435604 -0.405489 -0.119377 0.506054 -0.727776 0.093941 -0.170177 -0.263810 0.153788 0.157795 0.200150 0.139567 0.144698 0.142731 0.140139 0.164588 0.159764 0.121257 0.163656 0.118862 0.274250 0.122304 0.144798 0.197422 0.184451 0.155529 0.184638 -0.00000 -24.70659 -24.70202 -19.09489 -14.42739 -14.36417 -14.35209 -10.35781 -10.28962 -10.24063 -10.23579 -10.23293 -10.21846 -10.20358 -10.18408 -10.18305 -10.18287 -10.17807 -10.17297 -10.17041 -10.16937 -10.16907 -10.16812 -10.16717 -10.16506 -1.27101 -1.21321 -1.09097 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1.67870 1.68476 1.70122 1.70898 1.71759 1.72769 1.73159 1.74134 1.74985 1.75651 1.76509 1.77075 1.77965 1.78532 1.79657 1.80503 1.81661 1.82172 1.82745 1.83890 1.85086 1.85626 1.86293 1.87072 1.88193 1.88831 1.89596 1.90478 1.90875 1.92075 1.92686 1.92737 1.93681 1.94112 1.95423 1.96553 1.97425 1.98956 1.99404 1.99865 2.01020 2.01470 2.02649 2.04526 2.05115 2.05229 2.05550 2.06437 2.07407 2.07682 2.08772 2.09440 2.10440 2.13446 2.13950 2.14976 2.16312 2.16938 2.17837 2.18093 2.20369 2.21798 2.21925 2.22874 2.23597 2.25312 2.26423 2.28500 2.29831 2.32291 2.33157 2.34062 2.36567 2.37220 2.39041 2.39667 2.39960 2.42431 2.42801 2.44202 2.44762 2.45289 2.45895 2.46731 2.47598 2.48414 2.50158 2.50809 2.51524 2.52091 2.54970 2.56571 2.57870 2.59651 2.60771 2.62092 2.63937 2.64943 2.66181 2.66718 2.67880 2.68230 2.70743 2.71018 2.71251 2.73016 2.73191 2.75088 2.75546 2.76936 2.77145 2.77764 2.78605 2.79214 2.79977 2.80407 2.81980 2.82567 2.83515 2.85196 2.85933 2.86562 2.87168 2.87864 2.89320 2.90568 2.92077 2.92708 2.93249 2.93887 2.94208 2.95057 2.95722 2.97161 2.97570 2.98894 2.99528 3.01178 3.01649 3.02762 3.03769 3.04383 3.05843 3.07729 3.10084 3.11126 3.15952 3.17220 3.17718 3.20753 3.22015 3.25210 3.27998 3.31829 3.33454 3.36632 3.37128 3.40165 3.40677 3.43442 3.43906 3.47451 3.50406 3.51307 3.54903 3.57115 3.58152 3.59835 3.61634 3.62910 3.63932 3.67821 3.69072 3.70707 3.72418 3.75561 3.77543 3.78353 3.79765 3.80047 3.83074 3.84821 3.85330 3.88028 3.89763 3.95751 3.96993 4.00110 4.01401 4.02814 4.04812 4.06800 4.07489 4.10292 4.13858 4.14939 4.20549 4.22386 4.29392 4.35591 4.37730 4.43718 4.53812 4.60547 4.65065 4.77975 4.86024 4.89658 4.92093 4.97987 5.13545 5.14216 5.31289 5.42983 5.83157 6.37952 6.40263 6.41421 6.48562 6.59669 6.70211 23.62997 23.67419 23.76719 23.86795 23.89067 23.90046 23.90902 23.91476 23.93270 23.94660 23.97659 23.98043 24.00831 24.01255 24.07714 24.11016 24.11581 24.20251 35.50098 35.57280 35.66871 50.06257 66.76962 66.83064 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 -0.079055 -0.075665 -0.290567 0.087794 0.046138 -0.049499 0.237607 -0.174688 -1.028959 -0.601282 -0.310631 -0.376050 1.035459 0.312293 -0.240370 -0.014554 -0.441428 -0.387547 -0.255557 0.734860 -0.879571 0.031092 -0.117992 -0.257751 0.153611 0.158533 0.199515 0.140166 0.145215 0.142694 0.140079 0.167932 0.163033 0.122333 0.160417 0.120497 0.275812 0.124270 0.149415 0.204011 0.187124 0.155992 0.185273 -0.00000 -1.45107914e+00 8.33257272e-01 -4.87228770e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6883 2.1179 -1.2384 4.4297 -112.2741 -146.1294 -142.1686 2.8174 8.1351 2.6901 21.2499 -12.6053 -8.6446 2.8174 8.1351 2.6901 -152.2246 11.2778 17.8382 -2.4056 -25.3318 -43.0485 -35.0315 14.9805 17.2521 -2.7184 -5592.5600 -2372.1378 -1449.8789 90.0113 240.1665 -55.6564 42.4942 -31.5478 54.6244 -1444.4625 -1291.1214 -654.9994 72.3707 -22.2504 25.9734 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1136.822076 5.96E-9 4.614E-6 15.8479895,-9.5280433,-6.3199462,-2.5879291,5.7468723,-1.9164424 C01 [X(C18H19F2N3O1)] 1.4906721 0.8148206 0.3889784 -0.000001991 0.000004039 0.000000938 0.000008696 0.000014711 0.000009389 0.000000395 0.000000678 0.000000574 -0.000002262 0.000003286 -0.000000266 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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:.8346,1.2494,-2.0324;1.2111,-.6949,-2.991;.3944,-2.3591,1.2044;-.5455,-.8755,-.2776;4.0087,-.5368,.3476;3.7206,.0316,-.8356;-1.6779,2.1871,-.3211;-1.5099,1.9967,1.1532;-2.342,1.1125,-1.1787;-3.0438,2.4238,-.9127;-.8642,3.0798,1.984;-.1309,1.7825,1.7298;-2.8351,-.1696,-.5816;-1.9225,-1.1501,-.1299;-4.2009,-.432,-.4739;-2.3942,-2.3487,.4198;-4.6749,-1.6226,.0724;-3.7641,-2.5756,.5187;.5034,-1.4597,.3807;1.8535,-.9171,.0605;2.4201,-.1889,-1.0214;2.9276,-1.1199,.9107;1.8285,.3103,-2.2913;5.3648,-.4673,.87;-.8507,2.7051,-.7973;-2.3119,1.4422,1.6298;-1.9182,1.0075,-2.1753;-3.882,2.4092,-.2249;-3.1472,3.1268,-1.7308;-1.253,3.2669,2.9782;-.5145,3.9666,1.4667;.7078,1.8039,1.0425;-.0202,1.0775,2.5452;-4.9008,.3168,-.8269;-1.6893,-3.0838,.7746;-5.7414,-1.8015,.1467;-.3397,-.0293,-.7878;-4.1145,-3.5075,.9481;2.9627,-1.6393,1.8541;2.575,.7819,-2.9306;5.6368,.5721,1.0589;5.4095,-1.0319,1.8001;6.0575,-.8978,.1464; Gaussian 16 GINC-BELVIS8 APULGAR Optimization sedaxane_cis/ CONF8 gas 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:.8346,1.2494,-2.0324;1.2111,-.6949,-2.991;.3944,-2.3591,1.2044;-.5455,-.8755,-.2776;4.0087,-.5368,.3476;3.7206,.0316,-.8356;-1.6779,2.1871,-.3211;-1.5099,1.9967,1.1532;-2.342,1.1125,-1.1787;-3.0438,2.4238,-.9127;-.8642,3.0798,1.984;-.1309,1.7825,1.7298;-2.8351,-.1696,-.5816;-1.9225,-1.1501,-.1299;-4.2009,-.432,-.4739;-2.3942,-2.3487,.4198;-4.6749,-1.6226,.0724;-3.7641,-2.5756,.5187;.5034,-1.4597,.3807;1.8535,-.9171,.0605;2.4201,-.1889,-1.0214;2.9276,-1.1199,.9107;1.8285,.3103,-2.2913;5.3648,-.4673,.87;-.8507,2.7051,-.7973;-2.3119,1.4422,1.6298;-1.9182,1.0075,-2.1753;-3.882,2.4092,-.2249;-3.1472,3.1268,-1.7308;-1.253,3.2669,2.9782;-.5145,3.9666,1.4667;.7078,1.8039,1.0425;-.0202,1.0775,2.5452;-4.9008,.3168,-.8269;-1.6893,-3.0838,.7746;-5.7414,-1.8015,.1467;-.3397,-.0293,-.7878;-4.1145,-3.5075,.9481;2.9627,-1.6393,1.8541;2.575,.7819,-2.9306;5.6368,.5721,1.0589;5.4095,-1.0319,1.8001;6.0575,-.8978,.1464; Optimization sedaxane_cis/ CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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/gas/CONF8/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 1.3917 1.3715 1.2244 1.4119 1.3692 1.0093 1.3439 1.3512 1.4548 1.3321 1.4961 1.5269 1.5072 1.086 1.51 1.51 1.0853 1.5109 1.4978 1.088 1.0844 1.0835 1.5117 1.0838 1.0846 1.0845 1.0836 1.4136 1.395 1.4006 1.3931 1.0841 1.3921 1.0784 1.3918 1.0839 1.0842 1.4899 1.4219 1.3848 1.4873 1.0775 1.09 1.0909 1.089 1.0903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 43 127.8689 114.5018 116.398 112.2007 119.7237 128.0752 105.1974 120.8517 120.5666 114.0344 114.881 116.3134 119.9281 119.7947 114.5077 116.1608 115.7681 121.4468 114.3958 121.316 115.2127 114.2514 116.7055 118.9912 117.3262 118.3231 114.4493 118.3684 117.5147 118.4484 117.7148 114.3312 117.4796 118.2268 117.6944 118.7755 114.2492 120.5653 120.9432 118.4863 117.4769 122.408 120.1073 121.6171 118.4925 119.8903 119.9191 119.4937 120.5828 119.226 120.1784 120.5955 120.6423 119.0936 120.2641 124.6605 119.5163 115.8142 135.327 121.1719 103.4773 111.5717 116.8651 131.5364 107.5495 123.1524 129.2975 105.5447 110.5909 107.8296 111.6316 109.0395 111.9361 109.8847 108.6785 109.5687 109.6271 109.433 109.6341 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 40 160.6711 -20.3417 -6.0708 172.9164 1.6625 -177.2389 168.19 -10.7114 0.4692 -179.3284 -0.6234 179.1134 179.1532 -1.1099 63.3981 -176.6464 -56.8706 -116.3638 3.5917 123.3675 -0.1356 -178.4717 -179.3086 110.1824 -34.0687 -108.5248 -179.0338 36.7151 37.2747 -33.2343 -177.4854 -0.5834 -144.2906 142.546 -1.1612 -2.2716 141.6719 -147.333 -3.3895 142.4712 -1.5497 -2.22 -146.2409 1.7771 -141.796 145.599 2.0259 3.6127 -140.2616 148.4843 4.61 -71.1424 109.6966 -142.206 38.6331 72.6127 -106.5482 -144.5175 0.3139 -0.0339 144.7974 -0.6216 -179.6332 178.5597 -0.4519 179.651 -0.3841 0.473 -179.5621 -178.8226 1.9329 0.1387 -179.1058 -0.1736 179.8799 179.862 -0.0845 0.1698 -179.8885 179.4059 -0.6523 -0.155 179.9039 179.7912 -0.1499 159.5145 -18.3807 -21.5239 160.5809 -178.3708 -0.3539 -0.2227 177.7943 178.968 -0.7473 0.4896 -179.2257 -118.6691 124.14 1.5902 63.3982 -53.7927 -176.3425 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00174 0.00259 0.00432 0.00650 0.00805 0.00844 0.00861 0.00953 0.01434 0.01470 0.01665 0.01695 0.01708 0.01714 0.01782 0.01809 0.01914 0.02060 0.02068 0.02191 0.02255 0.02445 0.02608 0.02690 0.02832 0.02906 0.02952 0.03170 0.03330 0.03356 0.03469 0.04531 0.04857 0.04990 0.05387 0.05802 0.05826 0.05996 0.06022 0.06066 0.06205 0.06904 0.07288 0.07554 0.08484 0.09821 0.10089 0.11072 0.11545 0.11770 0.12221 0.12457 0.13211 0.13683 0.14318 0.14861 0.15203 0.15744 0.15972 0.16674 0.17617 0.18024 0.18330 0.19162 0.19238 0.19348 0.19487 0.19862 0.20725 0.21856 0.21886 0.22649 0.22774 0.23070 0.24608 0.24881 0.25487 0.25825 0.25924 0.26585 0.28619 0.30570 0.31286 0.31661 0.32764 0.32886 0.33730 0.33849 0.34116 0.34238 0.34365 0.34702 0.34811 0.34883 0.34919 0.35059 0.35161 0.35178 0.35410 0.35464 0.35474 0.35572 0.35708 0.36123 0.36644 0.37222 0.37474 0.39217 0.39705 0.41786 0.42101 0.42998 0.44763 0.46082 0.46455 0.47352 0.48030 0.50050 0.53627 0.56040 0.77721 0.80866 Angle between quadratic step and forces= 79.73 degrees. 1 2 3 0.00282954 0.00001742 0.00000000 0.00001672 0.00000013 0.00000013 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 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-0.02706 -0.03876 -2.55238 0.03101 -2.47480 2.54118 0.03536 0.06311 -2.44794 2.59157 0.08052 -1.24170 1.91453 -2.48202 0.67421 1.26729 -1.85966 -2.52227 0.00549 -0.00057 2.52719 -0.01082 -3.13518 3.11649 -0.00787 3.13549 -0.00671 0.00824 -3.13396 -3.12107 0.03371 0.00241 -3.12599 -0.00302 3.13949 3.13919 -0.00148 0.00296 -3.13964 3.13122 -0.01138 -0.00270 3.13991 3.13796 -0.00261 2.78414 -0.32105 -0.37559 2.80241 -3.11343 -0.00625 -0.00387 3.10331 3.12401 -0.01288 0.00873 -3.12815 -2.07098 2.16682 0.02789 1.10648 -0.93890 -3.07783 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000002 0.024411 0.002830 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.935373e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 642 A 642 1016 666 87 87 2137.2423075086 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 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0.3678596 0.1713013 0.1568562 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= 1.21D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 6.14D-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= 663 663 663 663 663 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.82207599860 -1136.82207600 1 1.132256851831e+03 -6.930292236087e+03 2.524018876132e+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 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.39% of shell-pairs survive, threshold= 0.20 IRatSp=78. 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= 3.20D+02 9.53D+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= 6.58D+01 1.42D+00. 129 vectors produced by pass 2 Test12= 4.80D-14 1.00D-09 XBig12= 6.85D-01 1.21D-01. 129 vectors produced by pass 3 Test12= 4.80D-14 1.00D-09 XBig12= 3.85D-03 8.15D-03. 129 vectors produced by pass 4 Test12= 4.80D-14 1.00D-09 XBig12= 1.06D-05 2.45D-04. 119 vectors produced by pass 5 Test12= 4.80D-14 1.00D-09 XBig12= 1.54D-08 7.64D-06. 43 vectors produced by pass 6 Test12= 4.80D-14 1.00D-09 XBig12= 1.92D-11 2.30D-07. 3 vectors produced by pass 7 Test12= 4.80D-14 1.00D-09 XBig12= 2.25D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 810 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.610 -12.557 220.353 19.560 17.382 182.388 422.395 -12.297 343.365 25.543 48.903 291.219 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT119174.600S 2021-12-24T14:25:35.000 -24.70659 -24.70202 -19.09489 -14.42739 -14.36417 -14.35209 -10.35781 -10.28962 -10.24063 -10.23579 -10.23293 -10.21846 -10.20358 -10.18408 -10.18305 -10.18287 -10.17807 -10.17297 -10.17041 -10.16937 -10.16907 -10.16812 -10.16717 -10.16506 -1.27101 -1.21321 -1.09097 -1.04889 -0.94763 -0.88668 -0.88130 -0.85327 -0.83766 -0.82447 -0.77190 -0.75324 -0.74742 -0.71163 -0.66317 -0.64409 -0.63877 -0.62384 -0.61249 -0.60069 -0.58573 -0.58286 -0.57212 -0.56424 -0.55919 -0.55639 -0.53192 -0.51557 -0.51100 -0.50536 -0.49800 -0.48957 -0.46885 -0.46112 -0.45382 -0.45132 -0.45083 -0.44290 -0.43673 -0.43123 -0.42714 -0.42324 -0.42096 -0.41765 -0.41636 -0.38717 -0.37999 -0.37136 -0.36726 -0.36126 -0.35485 -0.34326 -0.33803 -0.33638 -0.31406 -0.30968 -0.29295 -0.28471 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2.21925 2.22874 2.23597 2.25312 2.26423 2.28500 2.29831 2.32291 2.33157 2.34062 2.36567 2.37220 2.39041 2.39667 2.39960 2.42431 2.42801 2.44202 2.44762 2.45289 2.45895 2.46731 2.47598 2.48414 2.50158 2.50809 2.51524 2.52091 2.54970 2.56571 2.57870 2.59651 2.60771 2.62092 2.63937 2.64943 2.66181 2.66718 2.67880 2.68230 2.70743 2.71018 2.71251 2.73016 2.73191 2.75088 2.75546 2.76936 2.77145 2.77764 2.78605 2.79214 2.79977 2.80407 2.81980 2.82567 2.83515 2.85196 2.85933 2.86562 2.87168 2.87864 2.89320 2.90568 2.92077 2.92708 2.93249 2.93887 2.94208 2.95057 2.95722 2.97161 2.97570 2.98894 2.99528 3.01178 3.01649 3.02762 3.03769 3.04383 3.05843 3.07729 3.10084 3.11126 3.15952 3.17220 3.17718 3.20753 3.22015 3.25210 3.27998 3.31829 3.33454 3.36632 3.37128 3.40165 3.40677 3.43442 3.43906 3.47451 3.50406 3.51307 3.54903 3.57115 3.58152 3.59835 3.61634 3.62910 3.63932 3.67821 3.69072 3.70707 3.72418 3.75561 3.77543 3.78353 3.79765 3.80047 3.83074 3.84821 3.85330 3.88028 3.89763 3.95751 3.96993 4.00110 4.01401 4.02814 4.04812 4.06800 4.07489 4.10292 4.13858 4.14939 4.20549 4.22386 4.29392 4.35591 4.37730 4.43718 4.53812 4.60547 4.65065 4.77975 4.86024 4.89658 4.92093 4.97987 5.13545 5.14216 5.31289 5.42983 5.83157 6.37952 6.40263 6.41421 6.48562 6.59669 6.70211 23.62997 23.67419 23.76719 23.86795 23.89067 23.90046 23.90902 23.91476 23.93270 23.94660 23.97659 23.98043 24.00831 24.01255 24.07714 24.11016 24.11581 24.20251 35.50098 35.57280 35.66871 50.06257 66.76962 66.83064 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 -0.079055 -0.075665 -0.290567 0.087794 0.046138 -0.049500 0.237607 -0.174688 -1.028959 -0.601282 -0.310631 -0.376050 1.035459 0.312292 -0.240370 -0.014554 -0.441428 -0.387547 -0.255558 0.734860 -0.879571 0.031093 -0.117992 -0.257751 0.153611 0.158533 0.199515 0.140166 0.145215 0.142694 0.140079 0.167932 0.163033 0.122333 0.160417 0.120497 0.275812 0.124270 0.149415 0.204011 0.187124 0.155992 0.185273 -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 -0.079055 -0.075665 -0.290567 0.363606 0.046138 -0.049500 0.391218 -0.016155 -0.829444 -0.315900 -0.027858 -0.045085 1.035459 0.312292 -0.118036 0.145864 -0.320930 -0.263276 -0.255558 0.734860 -0.879571 0.180508 0.086019 0.270638 -0.00000 -1.45107873e+00 8.33256065e-01 -4.87229773e-01 3.05609945e+02 -1.25567497e+01 2.20353241e+02 1.95604630e+01 1.73822916e+01 1.82387942e+02 -3.3144 -1.7388 -0.0007 -0.0003 0.0001 2.7948 17.2299 30.1275 36.4347 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 17.2288 30.1253 36.4297 46.8678 51.2257 54.2023 76.5684 82.7151 95.1428 117.9357 125.0079 161.1206 173.4190 187.1998 207.1176 219.7370 244.1342 261.6112 277.3127 314.7043 323.7963 359.6422 397.0904 417.8967 439.8931 457.8883 476.4268 516.0271 534.7589 540.8151 573.8711 599.4084 613.1448 625.5521 632.4434 713.8967 719.2567 742.9092 748.6047 763.8397 771.2414 775.1826 806.1931 813.2907 829.2814 841.4929 856.5403 865.5088 886.1727 897.2793 908.5950 909.7471 959.9165 965.8597 989.3743 994.7432 996.1747 1016.3035 1034.7387 1049.2529 1065.0905 1069.3850 1070.3639 1077.1534 1087.0119 1097.2181 1120.9771 1124.5000 1136.9124 1146.3848 1150.9747 1191.6521 1192.0412 1192.8467 1197.0683 1217.9424 1223.6761 1248.4216 1261.6853 1283.1982 1317.4420 1322.2659 1328.7029 1338.8045 1350.0046 1357.3535 1387.6359 1418.8790 1450.7813 1454.3603 1468.3272 1474.4419 1478.7276 1480.6583 1494.2992 1499.7817 1510.1810 1514.3633 1524.3994 1569.3629 1575.9132 1624.8379 1649.9307 1716.1006 3052.5852 3102.0979 3110.8652 3115.5981 3115.6913 3120.0617 3123.3959 3131.1194 3142.1424 3147.5686 3161.6442 3172.9718 3186.7786 3189.1660 3200.1453 3204.6535 3242.8114 3267.4296 3607.9068 5.8415 5.3804 4.7450 5.4562 1.2002 5.2355 5.1908 2.8716 4.7991 5.1980 5.1938 5.1648 4.6852 4.1285 5.0027 3.9067 4.3725 3.8055 3.5218 3.7716 4.5436 7.9165 4.5972 5.1095 6.0558 3.2922 4.0414 4.2534 4.1151 3.6287 5.4185 3.4791 1.7524 3.5693 4.1533 4.6581 8.6046 3.3475 1.6519 3.0116 2.3771 1.9488 5.0513 1.1902 1.5065 1.7584 1.8170 2.1571 1.6036 4.6856 3.4608 3.6146 2.6492 1.3642 7.9555 2.2925 1.3028 1.4900 6.7021 1.3306 1.7271 1.5100 2.0307 1.6034 2.3615 1.6319 1.5970 1.4658 1.1331 1.3269 1.9807 1.8315 2.1233 1.4297 1.2264 2.0355 1.8922 2.5161 2.0710 2.4374 1.7409 3.1874 1.3474 4.0192 1.2293 1.8987 1.8794 3.3590 1.8275 1.4346 1.0879 1.8307 1.0431 2.3842 1.3292 2.7015 4.0148 1.5535 1.3721 3.0777 3.5006 4.3826 4.3245 7.2352 1.0321 1.0862 1.0504 1.0567 1.0564 1.0897 1.1060 1.0886 1.0895 1.1050 1.0858 1.0907 1.0967 1.1196 1.1171 1.1156 1.0924 1.0993 1.0770 0.0010 0.0029 0.0037 0.0071 0.0019 0.0091 0.0179 0.0116 0.0256 0.0426 0.0478 0.0790 0.0830 0.0852 0.1264 0.1111 0.1535 0.1535 0.1596 0.2201 0.2807 0.6033 0.4271 0.5257 0.6904 0.4067 0.5405 0.6673 0.6933 0.6253 1.0514 0.7365 0.3882 0.8229 0.9788 1.3987 2.6227 1.0885 0.5454 1.0353 0.8331 0.6900 1.9343 0.4638 0.6104 0.7336 0.7854 0.9521 0.7420 2.2226 1.6833 1.7626 1.4382 0.7498 4.5882 1.3365 0.7617 0.9067 4.2279 0.8631 1.1543 1.0174 1.3708 1.0961 1.6440 1.1576 1.1824 1.0921 0.8629 1.0274 1.5460 1.5323 1.7776 1.1986 1.0354 1.7790 1.6694 2.3105 1.9423 2.3647 1.7803 3.2834 1.4015 4.2445 1.3200 2.0610 2.1322 3.9842 2.2663 1.7878 1.3819 2.3448 1.3438 3.0796 1.7487 3.5802 5.3947 2.0990 1.8786 4.4660 5.1222 6.8171 6.9362 12.5542 5.6666 6.1586 5.9894 6.0433 6.0420 6.2502 6.3572 6.2881 6.3377 6.4500 6.3946 6.4695 6.5621 6.7090 6.7406 6.7504 6.7684 6.9150 8.2602 0.9187 1.0390 3.0112 0.3005 0.1305 1.0508 0.7391 0.0040 1.5886 1.2687 1.9891 4.2751 0.5427 0.5051 1.1213 6.0499 8.6100 3.3012 1.3659 0.4498 1.5764 16.8307 0.5093 1.6267 2.3112 3.5500 1.8491 12.7450 5.9844 2.3568 1.8677 10.9447 40.5648 5.9777 7.2753 4.0077 1.6789 11.4914 0.2934 9.6975 50.1401 17.6381 69.1873 0.7473 3.6785 31.2719 11.1369 3.9800 1.5318 9.6867 22.6270 9.9486 1.3643 1.9607 202.6048 2.4036 1.3895 0.3332 44.5150 8.5295 16.0632 8.8423 11.1702 2.2126 41.2061 6.3383 21.4459 16.5706 1.1733 0.0562 31.6724 19.8201 103.4502 7.5776 2.0433 0.3906 2.6618 0.5405 29.6694 100.1660 13.3402 13.0364 3.9542 159.8616 13.0257 8.6022 8.2941 11.4817 19.8159 2.0744 2.2761 11.6416 10.4672 92.1314 0.2472 21.4732 52.3924 5.0849 9.8037 60.6119 374.9406 120.9758 28.0416 215.2670 37.0690 5.7568 26.4087 18.3819 5.9834 17.1518 7.7172 2.9009 9.0871 4.9183 0.0695 17.3678 24.3373 0.7946 10.4406 19.6024 2.6068 3.2944 71.8374 0.05 -0.13 0.18 -0.10 -0.16 0.06 0.04 0.03 -0.00 0.02 -0.02 0.07 0.07 0.13 -0.06 0.04 0.06 -0.02 -0.06 -0.01 -0.07 -0.11 -0.07 -0.06 0.00 0.04 -0.05 -0.04 0.04 -0.14 -0.13 -0.11 -0.08 -0.13 -0.09 -0.01 0.01 0.03 -0.01 0.02 0.00 0.05 0.02 0.05 -0.04 0.03 -0.01 0.09 0.02 0.04 0.00 0.03 0.01 0.06 0.03 0.01 0.03 0.03 0.03 0.01 0.02 -0.00 0.02 0.06 0.11 -0.05 -0.01 -0.09 0.08 0.09 0.21 -0.12 -0.06 -0.02 -0.06 -0.12 -0.09 -0.05 0.04 0.07 -0.04 -0.07 0.03 -0.17 -0.03 0.08 -0.17 -0.16 -0.15 -0.10 -0.11 -0.09 -0.11 -0.11 -0.06 0.01 -0.15 -0.12 0.03 0.01 0.07 -0.09 0.03 -0.03 0.14 0.03 0.05 -0.02 0.01 -0.03 0.08 0.04 0.00 0.09 0.08 0.16 -0.08 -0.01 -0.09 0.07 0.16 0.23 -0.09 0.11 0.25 -0.15 0.04 0.22 -0.17 0.02 0.05 -0.07 -0.05 0.12 0.01 -0.01 -0.15 0.17 0.03 -0.05 0.03 0.05 0.01 -0.07 0.03 0.06 -0.10 -0.01 -0.02 0.07 -0.12 0.03 0.08 0.05 -0.04 0.01 0.03 -0.04 -0.01 -0.17 0.07 0.15 -0.17 0.08 0.17 0.03 -0.03 -0.03 0.03 -0.04 -0.00 0.03 -0.02 -0.09 0.03 -0.04 -0.01 0.03 -0.01 -0.11 0.03 -0.02 -0.07 0.01 -0.09 0.09 0.02 -0.04 0.03 0.02 0.04 -0.04 0.04 -0.06 0.01 -0.01 0.09 -0.06 0.08 0.03 -0.13 0.02 -0.02 0.15 -0.16 0.02 -0.00 0.11 -0.06 0.04 -0.01 -0.03 -0.07 0.08 -0.05 -0.00 -0.24 0.09 0.12 -0.11 0.06 0.21 -0.12 0.08 0.24 -0.24 0.11 0.15 0.04 -0.01 -0.12 0.02 -0.05 0.02 0.03 0.00 -0.15 0.04 -0.02 -0.03 0.02 -0.02 -0.07 0.05 -0.11 0.04 -0.01 0.13 -0.11 0.15 0.01 -0.26 0.07 -0.07 -0.06 0.03 0.17 -0.12 0.02 -0.04 0.04 -0.03 -0.05 0.02 -0.08 -0.20 0.21 -0.02 -0.01 -0.04 -0.00 0.04 0.00 0.01 0.04 -0.01 -0.03 0.02 -0.01 0.11 0.05 -0.03 -0.08 -0.00 0.01 -0.08 0.03 0.11 0.09 0.02 -0.05 0.17 -0.06 -0.14 -0.04 0.02 -0.01 -0.01 0.01 -0.04 -0.03 0.06 -0.03 0.02 0.04 -0.08 0.00 0.08 -0.07 0.03 0.07 -0.10 -0.04 -0.10 0.08 -0.02 -0.04 0.04 -0.01 -0.00 0.02 -0.02 -0.02 0.03 -0.00 -0.03 0.03 0.02 0.12 -0.05 -0.08 -0.01 -0.06 0.20 0.13 0.02 -0.16 -0.04 -0.03 -0.02 0.08 0.18 -0.16 0.00 0.15 0.16 0.08 -0.01 -0.02 -0.02 -0.05 0.11 -0.15 -0.20 0.30 -0.05 -0.17 -0.05 0.07 -0.00 0.03 0.03 -0.10 0.01 0.11 -0.08 -0.02 0.03 -0.12 0.05 0.09 -0.13 -0.03 -0.03 0.04 0.01 -0.01 0.03 0.16 0.10 -0.22 -0.04 -0.02 0.06 -0.03 0.33 -0.01 -0.04 0.06 -0.04 0.29 -0.10 -0.16 -0.03 -0.11 0.05 -0.01 0.02 -0.11 -0.00 0.03 0.02 0.04 -0.01 0.03 -0.05 0.01 -0.01 -0.08 0.02 -0.01 -0.04 0.01 -0.02 -0.03 0.00 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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 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/gas/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction sedaxane_cis/ CONF8 gas Redundant internal coordinates found in file. 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6.447067 5.383564 5.097736 4.674426 5.917382 6.335030 5.198238 3.412445 2.147519 3.859905 1.078433 3.397400 2.151393 2.756864 4.213759 5.337873 5.019088 5.770155 7.524260 6.056844 4.647947 5.048996 5.998342 6.853709 6.736236 7.180976 5.450392 4.820519 4.943951 0.000000 7.569709 7.707614 6.251273 5.294836 9.833892 9.687853 5.713122 5.774511 4.669494 5.123714 7.140670 6.843202 3.411753 3.883957 2.152573 3.402676 1.083919 2.155837 6.258485 7.646749 8.400921 8.729307 8.228466 11.209397 6.717125 4.947962 5.281880 4.617966 5.877288 7.338377 7.895135 7.442657 6.839192 2.478169 4.296339 0.000000 2.136149 2.775245 3.152075 1.009333 4.522802 4.061035 2.630784 3.040068 2.337859 3.653171 4.198157 3.108850 2.507838 2.047946 3.894836 3.325513 4.698177 4.462830 2.030329 2.513592 2.774294 3.840556 2.660292 5.956621 2.781784 3.449668 2.343412 4.337183 4.328037 5.087424 4.591374 2.794283 3.526547 4.574410 3.686770 5.761278 0.000000 7.483650 7.196474 4.659913 4.600794 8.670190 8.780355 6.322650 6.092763 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6.007914 6.488624 2.094318 2.748301 7.616896 7.287922 8.304195 9.092248 7.029040 5.931367 8.661095 7.843577 10.006911 8.569480 10.588746 9.928543 5.562414 4.186613 3.905622 3.197531 5.078949 1.090871 7.076893 8.016564 8.229687 9.779064 9.563818 7.642912 7.037575 5.080624 5.870727 10.708078 8.192514 11.658882 6.284162 10.570815 3.559977 5.033373 0.000000 6.389275 6.379272 5.221817 6.309007 2.077805 3.306142 8.068053 7.580912 8.576603 9.526855 7.503359 6.214689 8.625003 7.582716 9.894038 8.033494 10.248440 9.390423 5.125281 3.960399 4.196225 2.637924 5.600479 1.088999 7.739669 8.109975 8.582486 10.113097 10.147879 8.016037 7.758291 5.542796 5.872530 10.724927 7.460210 11.299112 6.384094 9.877291 2.521697 5.805543 1.781567 0.000000 6.052733 5.776772 5.943434 6.616556 2.089979 2.699786 8.340889 8.164378 8.737698 9.746163 8.191920 6.927246 8.951980 7.988701 10.287658 8.579627 10.757096 9.970754 5.587378 4.204842 3.885397 3.229443 5.028483 1.090339 7.848158 8.816064 8.522405 10.481722 10.219872 8.877269 8.282287 6.059800 6.825953 11.068265 8.073720 11.833428 6.523084 10.531922 3.611635 4.941313 1.780530 1.781209 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:-.9441,1.4991,1.7403;-1.4121,-.3413,2.8516;-.5867,-2.3857,-1.1705;.3836,-.8171,.2002;-4.1425,-.3648,-.5458;-3.8535,.2912,.5909;1.6323,2.1942,.0085;1.4831,1.8853,-1.4477;2.2393,1.1727,.9674;2.9958,2.4298,.6062;.8943,2.9168,-2.3801;.1071,1.6739,-2.0327;2.6931,-.1729,.491;1.7513,-1.1539,.1048;4.0494,-.4939,.4341;2.186,-2.4116,-.3319;4.4867,-1.7433,.0002;3.5477,-2.6966,-.3828;-.6753,-1.4161,-.4281;-2.0089,-.7987,-.1829;-2.5659,.0394,.8216;-3.075,-1.0332,-1.0351;-1.9779,.6228,2.0569;-5.4855,-.29,-1.1003;.8175,2.7811,.4219;2.2713,1.2629,-1.859;1.7944,1.1686,1.9602;3.8447,2.3257,-.0604;3.1118,3.1955,1.364;1.3074,3.0041,-3.3783;.57,3.8567,-1.9469;-.742,1.7847,-1.3672;-.0164,.9066,-2.7878;4.7714,.2559,.7371;1.4596,-3.1477,-.6379;5.5466,-1.9671,-.0365;.2017,.0765,.6328;3.8694,-3.6739,-.7247;-3.1135,-1.6294,-1.9318;-2.7167,1.1744,2.6384;-5.7138,.7389,-1.3818;-5.5357,-.9297,-1.9801;-6.2068,-.6314,-.3574; 0.3678596 0.1713013 0.1568562 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= 1.21D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 6.14D-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= 663 663 663 663 663 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.82207599856 -1136.82207599863 -0.000000000075 -1136.82207600 2 1.132256852092e+03 -6.930292233134e+03 2.524018872917e+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. PT1360.300S 2021-12-24T14:26:35.000 -24.70659 -24.70202 -19.09489 -14.42739 -14.36417 -14.35209 -10.35781 -10.28962 -10.24063 -10.23579 -10.23293 -10.21846 -10.20358 -10.18408 -10.18305 -10.18287 -10.17807 -10.17297 -10.17041 -10.16937 -10.16907 -10.16812 -10.16717 -10.16506 -1.27101 -1.21321 -1.09097 -1.04889 -0.94763 -0.88668 -0.88130 -0.85327 -0.83766 -0.82447 -0.77190 -0.75324 -0.74742 -0.71163 -0.66317 -0.64409 -0.63877 -0.62384 -0.61249 -0.60069 -0.58573 -0.58286 -0.57212 -0.56424 -0.55919 -0.55639 -0.53192 -0.51557 -0.51100 -0.50536 -0.49800 -0.48957 -0.46885 -0.46112 -0.45382 -0.45132 -0.45083 -0.44290 -0.43673 -0.43123 -0.42714 -0.42324 -0.42096 -0.41765 -0.41636 -0.38717 -0.37999 -0.37136 -0.36726 -0.36126 -0.35485 -0.34326 -0.33803 -0.33638 -0.31406 -0.30968 -0.29295 -0.28471 -0.27943 -0.26878 -0.26439 -0.24286 -0.22143 -0.04456 -0.02957 -0.01154 -0.01018 0.00138 0.00653 0.01029 0.01657 0.01890 0.02231 0.02652 0.03137 0.03457 0.03675 0.04243 0.04745 0.05020 0.05229 0.05785 0.06019 0.06317 0.06892 0.07153 0.07749 0.07980 0.07994 0.08204 0.08576 0.09447 0.09717 0.10171 0.10626 0.10697 0.10882 0.11437 0.11830 0.12344 0.12588 0.12765 0.13127 0.13444 0.13732 0.13864 0.14405 0.14624 0.14919 0.15390 0.15575 0.15703 0.15864 0.16090 0.16377 0.16508 0.16860 0.17297 0.17419 0.17573 0.17932 0.18364 0.18454 0.18779 0.19037 0.19445 0.19586 0.19798 0.20099 0.20147 0.20376 0.20961 0.21035 0.21207 0.21322 0.21563 0.21854 0.22052 0.22474 0.22770 0.22952 0.23276 0.23410 0.23804 0.24139 0.24286 0.24687 0.24917 0.25267 0.25413 0.25908 0.26248 0.26637 0.26780 0.27062 0.27486 0.27790 0.27969 0.28572 0.28803 0.29123 0.29323 0.29515 0.29833 0.30560 0.30741 0.31072 0.31280 0.31554 0.31840 0.32344 0.32501 0.32802 0.33640 0.34058 0.34531 0.34769 0.35313 0.35421 0.35725 0.36369 0.36596 0.36774 0.37332 0.37664 0.38087 0.38423 0.38950 0.39219 0.39849 0.40119 0.40716 0.41462 0.41977 0.42780 0.43121 0.43657 0.44030 0.44846 0.45311 0.45801 0.46882 0.47367 0.47858 0.48165 0.49354 0.49598 0.50413 0.51424 0.52185 0.52617 0.53963 0.54467 0.54766 0.55375 0.55624 0.56059 0.56517 0.56598 0.57258 0.57563 0.59289 0.59389 0.59751 0.60135 0.60885 0.61353 0.61633 0.62315 0.63275 0.64061 0.64758 0.64963 0.65662 0.66198 0.66450 0.66870 0.67838 0.67981 0.68499 0.69104 0.69548 0.69731 0.70070 0.70233 0.70785 0.71070 0.71206 0.72170 0.72343 0.72792 0.73454 0.73983 0.74402 0.74773 0.75371 0.75451 0.75637 0.76766 0.77102 0.78380 0.78564 0.79494 0.80082 0.80544 0.81817 0.81963 0.82421 0.83226 0.83466 0.83912 0.84677 0.85836 0.86281 0.86870 0.88548 0.88781 0.89577 0.90087 0.91063 0.91516 0.92628 0.93407 0.94199 0.94419 0.96026 0.96798 0.97081 0.97461 0.98234 0.99442 1.00097 1.00670 1.01481 1.02881 1.03265 1.03699 1.05098 1.05406 1.06666 1.07270 1.08217 1.09737 1.10479 1.11216 1.12139 1.13066 1.14759 1.15130 1.15386 1.16050 1.19899 1.20383 1.20723 1.21866 1.23338 1.24613 1.25310 1.26649 1.28006 1.28897 1.29629 1.29885 1.30735 1.31443 1.32318 1.34693 1.36082 1.36485 1.38171 1.38729 1.39598 1.40296 1.41399 1.42194 1.43614 1.45269 1.46214 1.46706 1.48880 1.49309 1.49533 1.50297 1.51593 1.51983 1.52376 1.52784 1.53038 1.53365 1.53728 1.54741 1.55051 1.55620 1.56957 1.57864 1.58283 1.58974 1.59414 1.60115 1.60672 1.61233 1.61906 1.62453 1.63128 1.63861 1.64785 1.65274 1.65671 1.67155 1.67518 1.67870 1.68476 1.70122 1.70898 1.71759 1.72769 1.73159 1.74134 1.74985 1.75651 1.76509 1.77075 1.77965 1.78532 1.79657 1.80503 1.81661 1.82172 1.82745 1.83890 1.85086 1.85626 1.86293 1.87072 1.88193 1.88831 1.89596 1.90478 1.90875 1.92075 1.92686 1.92737 1.93681 1.94112 1.95423 1.96553 1.97425 1.98956 1.99404 1.99865 2.01020 2.01470 2.02649 2.04526 2.05115 2.05229 2.05550 2.06437 2.07407 2.07682 2.08772 2.09440 2.10440 2.13446 2.13950 2.14976 2.16312 2.16938 2.17837 2.18093 2.20369 2.21798 2.21925 2.22874 2.23597 2.25312 2.26423 2.28500 2.29831 2.32291 2.33157 2.34062 2.36567 2.37220 2.39041 2.39667 2.39960 2.42431 2.42801 2.44202 2.44762 2.45289 2.45895 2.46731 2.47598 2.48414 2.50158 2.50809 2.51524 2.52091 2.54970 2.56571 2.57870 2.59651 2.60771 2.62092 2.63937 2.64943 2.66181 2.66718 2.67880 2.68230 2.70743 2.71018 2.71251 2.73016 2.73191 2.75088 2.75546 2.76936 2.77145 2.77764 2.78605 2.79214 2.79977 2.80407 2.81980 2.82567 2.83515 2.85196 2.85933 2.86562 2.87168 2.87864 2.89320 2.90568 2.92077 2.92708 2.93249 2.93887 2.94208 2.95057 2.95722 2.97161 2.97570 2.98894 2.99528 3.01178 3.01649 3.02762 3.03769 3.04383 3.05843 3.07729 3.10084 3.11126 3.15952 3.17220 3.17718 3.20753 3.22015 3.25210 3.27998 3.31829 3.33454 3.36632 3.37128 3.40165 3.40677 3.43442 3.43906 3.47451 3.50406 3.51307 3.54903 3.57115 3.58152 3.59835 3.61634 3.62910 3.63932 3.67821 3.69072 3.70707 3.72418 3.75561 3.77543 3.78353 3.79765 3.80047 3.83074 3.84821 3.85330 3.88028 3.89763 3.95751 3.96993 4.00110 4.01401 4.02814 4.04812 4.06800 4.07489 4.10292 4.13858 4.14939 4.20549 4.22386 4.29392 4.35591 4.37730 4.43718 4.53812 4.60547 4.65065 4.77975 4.86024 4.89658 4.92093 4.97987 5.13545 5.14216 5.31289 5.42983 5.83157 6.37952 6.40263 6.41421 6.48562 6.59669 6.70211 23.62997 23.67419 23.76719 23.86795 23.89067 23.90046 23.90902 23.91476 23.93270 23.94660 23.97659 23.98043 24.00831 24.01255 24.07714 24.11016 24.11581 24.20251 35.50098 35.57280 35.66871 50.06257 66.76962 66.83064 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 -0.079055 -0.075665 -0.290567 0.087794 0.046138 -0.049500 0.237607 -0.174688 -1.028959 -0.601282 -0.310631 -0.376050 1.035459 0.312293 -0.240370 -0.014554 -0.441428 -0.387547 -0.255558 0.734860 -0.879571 0.031092 -0.117992 -0.257751 0.153611 0.158533 0.199515 0.140166 0.145215 0.142694 0.140079 0.167932 0.163033 0.122333 0.160417 0.120497 0.275812 0.124270 0.149415 0.204011 0.187124 0.155992 0.185273 -0.00000 -3.6883 2.1179 -1.2384 4.4297 -112.2741 -146.1294 -142.1686 2.8174 8.1351 2.6901 21.2499 -12.6053 -8.6446 2.8174 8.1351 2.6901 -152.2246 11.2778 17.8382 -2.4056 -25.3318 -43.0485 -35.0315 14.9805 17.2521 -2.7184 -5592.5600 -2372.1378 -1449.8789 90.0113 240.1665 -55.6564 42.4942 -31.5478 54.6244 -1444.4625 -1291.1214 -654.9994 72.3707 -22.2503 25.9734 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 APULGAR 2021-12-24T00:00:00.000 0 Wavefunction sedaxane_cis/ CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.822076 RMSD=6.183e-09 Dipole=1.490672,0.8148202,0.3889788 Quadrupole=15.8479892,-9.5280423,-6.3199468,-2.5879295,5.7468727,-1.9164436 PG=C01 [X(C18H19F2N3O1)] 0 0.8346181678 1.2494360724 -2.0323873825 0 1.2111359864 -0.6948990268 -2.990989853 0 0.3944481466 -2.3590625982 1.2043666995 0 -0.5454603926 -0.8755349512 -0.2776156746 0 4.0087478825 -0.5367819773 0.3475983368 0 3.7205970164 0.031578811 -0.8355741293 0 -1.6778826974 2.1870948555 -0.3211169062 0 -1.5099209736 1.9967221883 1.1532399183 0 -2.3419617606 1.1124970576 -1.1787388734 0 -3.0438086382 2.4238198257 -0.9127144981 0 -0.8642391656 3.0797864507 1.983965054 0 -0.1308802762 1.7825129238 1.7298274753 0 -2.83510646 -0.1695926451 -0.5816283477 0 -1.9224756392 -1.1500534491 -0.1299243161 0 -4.2009171928 -0.4320342511 -0.4738845512 0 -2.3941623002 -2.3487441673 0.4198325307 0 -4.6749347676 -1.6225975739 0.0724308299 0 -3.7640556452 -2.5756239944 0.5186661249 0 0.5033507543 -1.4597056939 0.3807003735 0 1.8535384713 -0.9171258961 0.0604779256 0 2.4201319983 -0.1889295891 -1.0213999679 0 2.9276385501 -1.1198562782 0.9107160993 0 1.8285428106 0.310285984 -2.2913473394 0 5.3647670096 -0.4672725101 0.8700469449 0 -0.8506719117 2.7051229153 -0.7972809763 0 -2.3119477136 1.4421864892 1.6298354957 0 -1.9182199786 1.0074579858 -2.1752661217 0 -3.8819773535 2.4092351803 -0.2248880965 0 -3.1471671698 3.1267807431 -1.7307608603 0 -1.2529775207 3.2668876633 2.978179106 0 -0.5145377002 3.9665814439 1.4667087414 0 0.7077703412 1.8038929156 1.0425119151 0 -0.0201531123 1.0775295472 2.5452291435 0 -4.9008325872 0.3167703064 -0.8268819386 0 -1.689261773 -3.0837689433 0.7746160534 0 -5.7414119226 -1.8014720059 0.1466673797 0 -0.3397004667 -0.0293134215 -0.7878362126 0 -4.1144668919 -3.507461517 0.9481325141 0 2.9626721003 -1.6392799262 1.8541173718 0 2.5749828624 0.7819152496 -2.9305650676 0 5.6367852086 0.5721129848 1.0589454545 0 5.409542318 -1.0319368469 1.8001368892 0 6.0574586521 -0.8977669701 0.1463813869 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 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:.8346,1.2494,-2.0324;1.2111,-.6949,-2.991;.3944,-2.3591,1.2044;-.5455,-.8755,-.2776;4.0087,-.5368,.3476;3.7206,.0316,-.8356;-1.6779,2.1871,-.3211;-1.5099,1.9967,1.1532;-2.342,1.1125,-1.1787;-3.0438,2.4238,-.9127;-.8642,3.0798,1.984;-.1309,1.7825,1.7298;-2.8351,-.1696,-.5816;-1.9225,-1.1501,-.1299;-4.2009,-.432,-.4739;-2.3942,-2.3487,.4198;-4.6749,-1.6226,.0724;-3.7641,-2.5756,.5187;.5034,-1.4597,.3807;1.8535,-.9171,.0605;2.4201,-.1889,-1.0214;2.9276,-1.1199,.9107;1.8285,.3103,-2.2913;5.3648,-.4673,.87;-.8507,2.7051,-.7973;-2.3119,1.4422,1.6298;-1.9182,1.0075,-2.1753;-3.882,2.4092,-.2249;-3.1472,3.1268,-1.7308;-1.253,3.2669,2.9782;-.5145,3.9666,1.4667;.7078,1.8039,1.0425;-.0202,1.0775,2.5452;-4.9008,.3168,-.8269;-1.6893,-3.0838,.7746;-5.7414,-1.8015,.1467;-.3397,-.0293,-.7878;-4.1145,-3.5075,.9481;2.9627,-1.6393,1.8541;2.575,.7819,-2.9306;5.6368,.5721,1.0589;5.4095,-1.0319,1.8001;6.0575,-.8978,.1464; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/gas/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum sedaxane_cis/ CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 2137.2423075086 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 -0.0478753826 0.000000 2.200255 0.000000 4.867401 4.586658 0.000000 3.082100 3.237385 2.297946 0.000000 4.350863 4.358647 4.137381 4.609388 0.000000 3.353269 3.386884 4.576002 4.396978 1.343861 0.000000 3.181244 4.876529 5.223907 3.265574 6.340698 5.835623 0.000000 4.025360 5.641242 4.754166 3.350730 6.125635 5.930893 1.496055 0.000000 3.292131 4.378977 5.021838 2.826962 6.736567 6.167720 1.526852 2.629120 0.000000 4.204169 5.670114 6.259362 4.186984 7.751910 7.175371 1.507243 2.608331 1.510935 0.000000 4.729417 6.580700 5.636767 4.567377 6.285162 6.185636 2.602368 1.509979 4.007067 3.683961 0.000000 3.920538 5.497699 4.207699 3.356624 4.942288 4.947821 2.600630 1.509997 3.714507 3.984903 1.511727 0.000000 4.193474 4.738465 4.291105 2.415214 6.916403 6.563704 2.638372 3.075517 1.497827 2.622778 4.585308 4.057879 0.000000 4.120495 4.267597 2.934309 1.411858 5.981935 5.808482 3.351558 3.423289 2.528857 3.826581 4.845610 3.907485 1.413589 0.000000 5.532892 5.974549 5.258075 3.687489 8.251328 7.943308 3.639901 3.973393 2.517561 3.112455 5.432065 5.130864 1.394964 2.413536 0.000000 5.420822 5.231356 2.896886 2.464646 6.654749 6.680738 4.651440 4.494758 3.812918 4.997508 5.852873 4.889358 2.438454 1.400564 2.781523 0.000000 6.560031 6.700075 5.246170 4.211080 8.755630 8.604983 4.863225 4.927975 3.806433 4.472648 6.347266 5.915249 2.433924 2.800049 1.393052 2.418657 0.000000 6.502827 6.372389 4.220218 3.726087 8.037575 8.040616 5.266958 5.137135 4.301834 5.249957 6.522247 5.801744 2.804029 2.417507 2.402287 1.392067 1.391792 0.000000 3.643100 3.529049 1.224389 1.369175 3.625009 3.748857 4.306911 4.073938 4.140517 5.416367 5.004773 3.568526 3.706179 2.498251 4.890456 3.031089 5.190010 4.413056 0.000000 3.179980 3.126263 2.348746 2.423063 2.207267 2.277906 4.717281 4.582303 4.822577 6.007748 5.202060 3.743354 4.791085 3.787980 6.097318 4.496847 6.566490 5.875195 1.489947 0.000000 2.367455 2.365790 3.710379 3.133589 2.125761 1.332053 4.788488 4.995143 4.939231 6.057468 5.523026 4.238337 5.273642 4.536158 6.648095 5.469861 7.320645 6.805313 2.693475 1.421885 0.000000 4.319275 4.283723 2.835298 3.678891 1.351249 2.236988 5.802083 5.428058 6.092447 7.179187 5.759097 4.295256 6.028211 4.960590 7.294280 5.483858 7.665154 6.859427 2.504713 1.384809 2.203919 0.000000 1.391743 1.371528 4.626237 3.331243 3.526309 2.403502 4.438383 5.084741 4.390279 5.487027 5.761901 4.709208 4.990295 4.568860 6.341025 5.679100 7.184616 6.892156 3.468262 2.652969 1.487266 3.675123 0.000000 5.647430 5.675568 5.328669 6.034451 1.454844 2.421010 7.619938 7.308406 8.129383 9.068671 7.254168 6.000241 8.332701 7.387154 9.659695 7.996475 10.137385 9.375714 4.985755 3.631322 3.510829 2.523314 4.806651 0.000000 2.546510 4.541317 5.585955 3.631021 5.952702 5.295829 1.085985 2.177377 2.214929 2.214115 2.806401 2.784885 3.499782 4.056663 4.601139 5.422665 5.840424 6.172990 4.535065 4.600999 4.373091 5.641219 3.891744 7.174661 0.000000 4.832174 6.191226 4.685627 3.482913 6.746232 6.667807 2.182462 1.085311 2.828018 2.822018 2.214272 2.209723 2.786054 3.157238 3.392130 3.980204 4.171585 4.414308 4.231693 5.037908 5.664112 5.876603 5.813823 7.947028 3.101811 0.000000 2.767144 3.654626 5.301303 3.005197 6.624083 5.877361 2.210695 3.496327 1.087960 2.206143 4.764937 4.364063 2.183074 2.972927 3.190226 4.269093 4.423665 4.847974 4.299287 4.788396 4.645864 6.126263 3.812841 8.030608 2.433222 3.850040 0.000000 5.182515 6.574707 6.562564 4.682397 8.442174 7.989075 2.217350 2.774177 2.227781 1.084364 3.799397 4.276029 2.805986 4.064136 2.869936 5.026691 4.119813 5.041389 5.879332 6.636434 6.863051 7.753383 6.425409 9.745535 3.099031 2.615373 3.102466 0.000000 4.412484 5.931966 7.159084 4.989894 8.303517 7.586028 2.242521 3.503579 2.238397 1.083530 4.360408 4.783379 3.504849 4.727987 3.918583 5.930720 5.304919 6.160998 6.230602 6.675985 6.518585 7.868583 5.744962 9.598669 2.514572 3.850851 2.489864 1.822764 0.000000 5.790850 7.576186 6.124683 5.316055 7.005256 7.053253 3.497406 2.238246 4.807000 4.365420 1.083783 2.240726 5.194686 5.442233 5.855691 6.275569 6.637788 6.818333 5.672060 5.972386 6.436695 6.402771 6.782711 7.885602 3.838167 2.503794 5.666178 4.231648 5.077568 0.000000 4.631066 6.676708 6.396003 5.146816 6.480185 6.222630 2.777817 2.229214 4.299264 3.799866 1.084551 2.233065 5.166107 5.541794 6.058310 6.671752 7.105761 7.366044 5.626731 5.606770 5.663148 6.166811 5.742953 7.387915 2.613410 3.103202 4.898032 4.077558 4.226087 1.821924 0.000000 3.127062 4.771423 4.177866 3.239237 4.105864 3.968051 2.774467 2.228811 3.835733 4.275695 2.232813 1.084525 4.368576 4.125361 5.603039 5.220547 6.454100 6.281068 3.336294 3.111450 3.341146 3.673349 3.821205 5.184164 2.574062 3.097495 4.228975 4.799846 4.929667 3.119566 2.520159 0.000000 4.659910 5.941994 3.712138 3.472587 4.864938 5.149471 3.492154 2.236506 4.388617 4.786686 2.244222 1.083578 4.388224 3.967040 5.373325 4.678951 5.922196 5.609750 3.375915 3.696398 4.503305 4.023632 5.234387 5.847223 3.809356 2.494643 5.088285 4.935654 5.679942 2.549626 3.123178 1.820889 0.000000 5.934518 6.562240 6.271049 4.548907 9.027103 8.626150 3.760494 4.270995 2.702740 2.809904 5.641738 5.606925 2.136334 3.392334 1.084065 3.865574 2.149637 3.386548 5.815438 6.923253 7.340987 8.146662 6.886886 10.434406 4.702011 3.742238 3.345320 2.403928 3.433438 6.040574 6.149899 6.096113 5.980880 0.000000 5.746817 5.319661 2.247606 2.700328 6.255941 6.447067 5.383564 5.097736 4.674426 5.917382 6.335030 5.198238 3.412445 2.147519 3.859905 1.078433 3.397400 2.151393 2.756864 4.213759 5.337873 5.019088 5.770155 7.524260 6.056844 4.647947 5.048996 5.998342 6.853709 6.736236 7.180976 5.450392 4.820519 4.943951 0.000000 7.569709 7.707614 6.251273 5.294836 9.833892 9.687853 5.713122 5.774511 4.669494 5.123714 7.140670 6.843202 3.411753 3.883957 2.152573 3.402676 1.083919 2.155837 6.258485 7.646749 8.400921 8.729307 8.228466 11.209397 6.717125 4.947962 5.281880 4.617966 5.877288 7.338377 7.895135 7.442657 6.839192 2.478169 4.296339 0.000000 2.136149 2.775245 3.152075 1.009333 4.522802 4.061035 2.630784 3.040068 2.337859 3.653171 4.198157 3.108850 2.507838 2.047946 3.894836 3.325513 4.698177 4.462830 2.030329 2.513592 2.774294 3.840556 2.660292 5.956621 2.781784 3.449668 2.343412 4.337183 4.328037 5.087424 4.591374 2.794283 3.526547 4.574410 3.686770 5.761278 0.000000 7.483650 7.196474 4.659913 4.600794 8.670190 8.780355 6.322650 6.092763 5.386035 6.307865 7.418138 6.668121 3.888226 3.394761 3.389374 2.140368 2.152601 1.084228 5.083259 6.566190 7.588985 7.435947 7.771022 9.955135 7.231530 5.311573 5.913004 6.036334 7.219786 7.628959 8.312023 7.174494 6.351084 4.288799 2.468044 2.489919 5.418483 0.000000 5.289444 5.237824 2.745184 4.175474 2.139948 3.255865 6.395900 5.806533 6.701465 7.761569 6.077146 4.614562 6.458101 5.295322 7.628502 5.590723 7.842686 6.921635 2.872537 2.229086 3.265956 1.077513 4.719315 2.848167 6.359665 6.112884 6.860340 8.219609 8.537964 6.565493 6.608083 4.195083 4.093401 8.535139 4.989224 8.871458 4.525216 7.375419 0.000000 2.013496 2.011146 5.631885 4.418421 3.813266 2.502883 5.183687 5.902513 5.230155 6.191800 6.423478 5.481072 5.974273 5.639435 7.309020 6.761553 8.207373 7.959502 4.503443 3.514763 2.147424 4.300761 1.090049 4.877296 4.470429 6.716793 4.561822 7.187572 6.299280 7.466031 6.246859 4.507356 6.066831 7.780081 6.845120 9.236107 3.707392 8.842612 5.376400 0.000000 5.751166 6.131367 6.007914 6.488624 2.094318 2.748301 7.616896 7.287922 8.304195 9.092248 7.029040 5.931367 8.661095 7.843577 10.006911 8.569480 10.588746 9.928543 5.562414 4.186613 3.905622 3.197531 5.078949 1.090871 7.076893 8.016564 8.229687 9.779064 9.563818 7.642912 7.037575 5.080624 5.870727 10.708078 8.192514 11.658882 6.284162 10.570815 3.559977 5.033373 0.000000 6.389275 6.379272 5.221817 6.309007 2.077805 3.306142 8.068053 7.580912 8.576603 9.526855 7.503359 6.214689 8.625003 7.582716 9.894038 8.033494 10.248440 9.390423 5.125281 3.960399 4.196225 2.637924 5.600479 1.088999 7.739669 8.109975 8.582486 10.113097 10.147879 8.016037 7.758291 5.542796 5.872530 10.724927 7.460210 11.299112 6.384094 9.877291 2.521697 5.805543 1.781567 0.000000 6.052733 5.776772 5.943434 6.616556 2.089979 2.699786 8.340889 8.164378 8.737698 9.746163 8.191920 6.927246 8.951980 7.988701 10.287658 8.579627 10.757096 9.970754 5.587378 4.204842 3.885397 3.229443 5.028483 1.090339 7.848158 8.816064 8.522405 10.481722 10.219872 8.877269 8.282287 6.059800 6.825953 11.068265 8.073720 11.833428 6.523084 10.531922 3.611635 4.941313 1.780530 1.781209 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:-.9441,1.4991,1.7403;-1.4121,-.3413,2.8516;-.5867,-2.3857,-1.1705;.3836,-.8171,.2002;-4.1425,-.3648,-.5458;-3.8535,.2912,.5909;1.6323,2.1942,.0085;1.4831,1.8853,-1.4477;2.2393,1.1727,.9674;2.9958,2.4298,.6062;.8943,2.9168,-2.3801;.1071,1.6739,-2.0327;2.6931,-.1729,.491;1.7513,-1.1539,.1048;4.0494,-.4939,.4341;2.186,-2.4116,-.3319;4.4867,-1.7433,.0002;3.5477,-2.6966,-.3828;-.6753,-1.4161,-.4281;-2.0089,-.7987,-.1829;-2.5659,.0394,.8216;-3.075,-1.0332,-1.0351;-1.9779,.6228,2.0569;-5.4855,-.29,-1.1003;.8175,2.7811,.4219;2.2713,1.2629,-1.859;1.7944,1.1686,1.9602;3.8447,2.3257,-.0604;3.1118,3.1955,1.364;1.3074,3.0041,-3.3783;.57,3.8567,-1.9469;-.742,1.7847,-1.3672;-.0164,.9066,-2.7878;4.7714,.2559,.7371;1.4596,-3.1477,-.6379;5.5466,-1.9671,-.0365;.2017,.0765,.6328;3.8694,-3.6739,-.7247;-3.1135,-1.6294,-1.9318;-2.7167,1.1744,2.6384;-5.7138,.7389,-1.3818;-5.5357,-.9297,-1.9801;-6.2068,-.6314,-.3574; 0.3678596 0.1713013 0.1568562 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= 1.21D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 6.14D-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= 663 663 663 663 663 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.82207599856 -1136.82207600 1 1.132256852675e+03 -6.930292238514e+03 2.524018877714e+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 4.3157 287.29 0.2857 0.000 87 88 0.69758 -1136.66347790 2 Singlet-A 4.6060 269.18 0.0141 0.000 83 88 0.12762 84 88 0.13667 85 88 0.39298 86 88 0.48738 87 90 -0.23511 3 Singlet-A 4.6877 264.49 0.0074 0.000 87 89 0.69650 4 Singlet-A 4.7461 261.23 0.0079 0.000 83 88 0.15429 84 88 0.24482 85 88 0.43917 86 88 -0.30237 87 90 0.30560 5 Singlet-A 5.1295 241.71 0.0745 0.000 84 88 0.17218 85 88 -0.20438 86 88 0.38603 86 92 0.15643 87 90 0.47946 6 Singlet-A 5.3384 232.25 0.0025 0.000 86 89 0.58734 87 91 0.36010 7 Singlet-A 5.3428 232.06 0.0059 0.000 86 89 -0.37274 87 91 0.58487 8 Singlet-A 5.5049 225.23 0.0205 0.000 83 88 0.10800 86 90 -0.29874 87 90 0.10544 87 91 -0.11382 87 92 0.59341 9 Singlet-A 5.5135 224.87 0.0172 0.000 84 88 0.59044 85 88 -0.23481 86 92 -0.11375 87 90 -0.18006 87 93 0.16769 10 Singlet-A 5.5978 221.49 0.0076 0.000 84 88 -0.11647 86 90 -0.11261 87 93 0.50978 87 94 -0.40212 87 96 0.14112 PT45070.400S 2021-12-24T14:57:54.000 -24.70659 -24.70202 -19.09489 -14.42739 -14.36417 -14.35209 -10.35781 -10.28962 -10.24063 -10.23579 -10.23293 -10.21846 -10.20358 -10.18408 -10.18305 -10.18287 -10.17807 -10.17297 -10.17041 -10.16937 -10.16907 -10.16812 -10.16717 -10.16506 -1.27101 -1.21321 -1.09097 -1.04889 -0.94763 -0.88668 -0.88130 -0.85327 -0.83766 -0.82447 -0.77190 -0.75324 -0.74742 -0.71163 -0.66317 -0.64409 -0.63877 -0.62384 -0.61249 -0.60069 -0.58573 -0.58286 -0.57212 -0.56424 -0.55919 -0.55639 -0.53192 -0.51557 -0.51100 -0.50536 -0.49800 -0.48957 -0.46885 -0.46112 -0.45382 -0.45132 -0.45083 -0.44290 -0.43673 -0.43123 -0.42714 -0.42324 -0.42096 -0.41765 -0.41636 -0.38717 -0.37999 -0.37136 -0.36726 -0.36126 -0.35485 -0.34326 -0.33803 -0.33638 -0.31406 -0.30968 -0.29295 -0.28471 -0.27943 -0.26878 -0.26439 -0.24286 -0.22143 -0.04456 -0.02957 -0.01154 -0.01018 0.00138 0.00653 0.01029 0.01657 0.01890 0.02231 0.02652 0.03137 0.03457 0.03675 0.04243 0.04745 0.05020 0.05229 0.05785 0.06019 0.06317 0.06892 0.07153 0.07749 0.07980 0.07994 0.08204 0.08576 0.09447 0.09717 0.10171 0.10626 0.10697 0.10882 0.11437 0.11830 0.12344 0.12588 0.12765 0.13127 0.13444 0.13732 0.13864 0.14405 0.14624 0.14919 0.15390 0.15575 0.15703 0.15864 0.16090 0.16377 0.16508 0.16860 0.17297 0.17419 0.17573 0.17932 0.18364 0.18454 0.18779 0.19037 0.19445 0.19586 0.19798 0.20099 0.20147 0.20376 0.20961 0.21035 0.21207 0.21322 0.21563 0.21854 0.22052 0.22474 0.22770 0.22952 0.23276 0.23410 0.23804 0.24139 0.24286 0.24687 0.24917 0.25267 0.25413 0.25908 0.26248 0.26637 0.26780 0.27062 0.27486 0.27790 0.27969 0.28572 0.28803 0.29123 0.29323 0.29515 0.29833 0.30560 0.30741 0.31072 0.31280 0.31554 0.31840 0.32344 0.32501 0.32802 0.33640 0.34058 0.34531 0.34769 0.35313 0.35421 0.35725 0.36369 0.36596 0.36774 0.37332 0.37664 0.38087 0.38423 0.38950 0.39219 0.39849 0.40119 0.40716 0.41462 0.41977 0.42780 0.43121 0.43657 0.44030 0.44846 0.45311 0.45801 0.46882 0.47367 0.47858 0.48165 0.49354 0.49598 0.50413 0.51424 0.52185 0.52617 0.53963 0.54467 0.54766 0.55375 0.55624 0.56059 0.56517 0.56598 0.57258 0.57563 0.59289 0.59389 0.59751 0.60135 0.60885 0.61353 0.61633 0.62315 0.63275 0.64061 0.64758 0.64963 0.65662 0.66198 0.66450 0.66870 0.67838 0.67981 0.68499 0.69104 0.69548 0.69731 0.70070 0.70233 0.70785 0.71070 0.71206 0.72170 0.72343 0.72792 0.73454 0.73983 0.74402 0.74773 0.75371 0.75451 0.75637 0.76766 0.77102 0.78380 0.78564 0.79494 0.80082 0.80544 0.81817 0.81963 0.82421 0.83226 0.83466 0.83912 0.84677 0.85836 0.86281 0.86870 0.88548 0.88781 0.89577 0.90087 0.91063 0.91516 0.92628 0.93407 0.94199 0.94419 0.96026 0.96798 0.97081 0.97461 0.98234 0.99442 1.00097 1.00670 1.01481 1.02881 1.03265 1.03699 1.05098 1.05406 1.06666 1.07270 1.08217 1.09737 1.10479 1.11216 1.12139 1.13066 1.14759 1.15130 1.15386 1.16050 1.19899 1.20383 1.20723 1.21866 1.23338 1.24613 1.25310 1.26649 1.28006 1.28897 1.29629 1.29885 1.30735 1.31443 1.32318 1.34693 1.36082 1.36485 1.38171 1.38729 1.39598 1.40296 1.41399 1.42194 1.43614 1.45269 1.46214 1.46706 1.48880 1.49309 1.49533 1.50297 1.51593 1.51983 1.52376 1.52784 1.53038 1.53365 1.53728 1.54741 1.55051 1.55620 1.56957 1.57864 1.58283 1.58974 1.59414 1.60115 1.60672 1.61233 1.61906 1.62453 1.63128 1.63861 1.64785 1.65274 1.65671 1.67155 1.67518 1.67870 1.68476 1.70122 1.70898 1.71759 1.72769 1.73159 1.74134 1.74985 1.75651 1.76509 1.77075 1.77965 1.78532 1.79657 1.80503 1.81661 1.82172 1.82745 1.83890 1.85086 1.85626 1.86293 1.87072 1.88193 1.88831 1.89596 1.90478 1.90875 1.92075 1.92686 1.92737 1.93681 1.94112 1.95423 1.96553 1.97425 1.98956 1.99404 1.99865 2.01020 2.01470 2.02649 2.04526 2.05115 2.05229 2.05550 2.06437 2.07407 2.07682 2.08772 2.09440 2.10440 2.13446 2.13950 2.14976 2.16312 2.16938 2.17837 2.18093 2.20369 2.21798 2.21925 2.22874 2.23597 2.25312 2.26423 2.28500 2.29831 2.32291 2.33157 2.34062 2.36567 2.37220 2.39041 2.39667 2.39960 2.42431 2.42801 2.44202 2.44762 2.45289 2.45895 2.46731 2.47598 2.48414 2.50158 2.50809 2.51524 2.52091 2.54970 2.56571 2.57870 2.59651 2.60771 2.62092 2.63937 2.64943 2.66181 2.66718 2.67880 2.68230 2.70743 2.71018 2.71251 2.73016 2.73191 2.75088 2.75546 2.76936 2.77145 2.77764 2.78605 2.79214 2.79977 2.80407 2.81980 2.82567 2.83515 2.85196 2.85933 2.86562 2.87168 2.87864 2.89320 2.90568 2.92077 2.92708 2.93249 2.93887 2.94208 2.95057 2.95722 2.97161 2.97570 2.98894 2.99528 3.01178 3.01649 3.02762 3.03769 3.04383 3.05843 3.07729 3.10084 3.11126 3.15952 3.17220 3.17718 3.20753 3.22015 3.25210 3.27998 3.31829 3.33454 3.36632 3.37128 3.40165 3.40677 3.43442 3.43906 3.47451 3.50406 3.51307 3.54903 3.57115 3.58152 3.59835 3.61634 3.62910 3.63932 3.67821 3.69072 3.70707 3.72418 3.75561 3.77543 3.78353 3.79765 3.80047 3.83074 3.84821 3.85330 3.88028 3.89763 3.95751 3.96993 4.00110 4.01401 4.02814 4.04812 4.06800 4.07489 4.10292 4.13858 4.14939 4.20549 4.22386 4.29392 4.35591 4.37730 4.43718 4.53812 4.60547 4.65065 4.77975 4.86024 4.89658 4.92093 4.97987 5.13545 5.14216 5.31289 5.42983 5.83157 6.37952 6.40263 6.41421 6.48562 6.59669 6.70211 23.62997 23.67419 23.76719 23.86795 23.89067 23.90046 23.90902 23.91476 23.93270 23.94660 23.97659 23.98043 24.00831 24.01255 24.07714 24.11016 24.11581 24.20251 35.50098 35.57281 35.66871 50.06257 66.76962 66.83064 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 -0.079055 -0.075665 -0.290567 0.087794 0.046138 -0.049499 0.237607 -0.174688 -1.028959 -0.601282 -0.310631 -0.376050 1.035459 0.312293 -0.240370 -0.014554 -0.441428 -0.387547 -0.255557 0.734860 -0.879571 0.031092 -0.117992 -0.257751 0.153611 0.158533 0.199515 0.140166 0.145215 0.142694 0.140079 0.167932 0.163033 0.122333 0.160417 0.120497 0.275812 0.124270 0.149415 0.204011 0.187124 0.155992 0.185273 -0.00000 -3.6883 2.1179 -1.2384 4.4297 -112.2741 -146.1294 -142.1686 2.8174 8.1351 2.6901 21.2499 -12.6054 -8.6446 2.8174 8.1351 2.6901 -152.2247 11.2779 17.8382 -2.4056 -25.3318 -43.0485 -35.0314 14.9805 17.2521 -2.7184 -5592.5602 -2372.1379 -1449.8790 90.0113 240.1665 -55.6564 42.4942 -31.5478 54.6244 -1444.4626 -1291.1214 -654.9994 72.3707 -22.2504 25.9733 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 APULGAR 2021-12-24T00:00:00.000 0 Electronic spectrum sedaxane_cis/CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.822076 RMSD=8.486e-09 PG=C01 [X(C18H19F2N3O1)] 0 0.8346181678 1.2494360724 -2.0323873825 0 1.2111359864 -0.6948990268 -2.990989853 0 0.3944481466 -2.3590625982 1.2043666995 0 -0.5454603926 -0.8755349512 -0.2776156746 0 4.0087478825 -0.5367819773 0.3475983368 0 3.7205970164 0.031578811 -0.8355741293 0 -1.6778826974 2.1870948555 -0.3211169062 0 -1.5099209736 1.9967221883 1.1532399183 0 -2.3419617606 1.1124970576 -1.1787388734 0 -3.0438086382 2.4238198257 -0.9127144981 0 -0.8642391656 3.0797864507 1.983965054 0 -0.1308802762 1.7825129238 1.7298274753 0 -2.83510646 -0.1695926451 -0.5816283477 0 -1.9224756392 -1.1500534491 -0.1299243161 0 -4.2009171928 -0.4320342511 -0.4738845512 0 -2.3941623002 -2.3487441673 0.4198325307 0 -4.6749347676 -1.6225975739 0.0724308299 0 -3.7640556452 -2.5756239944 0.5186661249 0 0.5033507543 -1.4597056939 0.3807003735 0 1.8535384713 -0.9171258961 0.0604779256 0 2.4201319983 -0.1889295891 -1.0213999679 0 2.9276385501 -1.1198562782 0.9107160993 0 1.8285428106 0.310285984 -2.2913473394 0 5.3647670096 -0.4672725101 0.8700469449 0 -0.8506719117 2.7051229153 -0.7972809763 0 -2.3119477136 1.4421864892 1.6298354957 0 -1.9182199786 1.0074579858 -2.1752661217 0 -3.8819773535 2.4092351803 -0.2248880965 0 -3.1471671698 3.1267807431 -1.7307608603 0 -1.2529775207 3.2668876633 2.978179106 0 -0.5145377002 3.9665814439 1.4667087414 0 0.7077703412 1.8038929156 1.0425119151 0 -0.0201531123 1.0775295472 2.5452291435 0 -4.9008325872 0.3167703064 -0.8268819386 0 -1.689261773 -3.0837689433 0.7746160534 0 -5.7414119226 -1.8014720059 0.1466673797 0 -0.3397004667 -0.0293134215 -0.7878362126 0 -4.1144668919 -3.507461517 0.9481325141 0 2.9626721003 -1.6392799262 1.8541173718 0 2.5749828624 0.7819152496 -2.9305650676 0 5.6367852086 0.5721129848 1.0589454545 0 5.409542318 -1.0319368469 1.8001368892 0 6.0574586521 -0.8977669701 0.1463813869 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 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:.8346,1.2494,-2.0324;1.2111,-.6949,-2.991;.3944,-2.3591,1.2044;-.5455,-.8755,-.2776;4.0087,-.5368,.3476;3.7206,.0316,-.8356;-1.6779,2.1871,-.3211;-1.5099,1.9967,1.1532;-2.342,1.1125,-1.1787;-3.0438,2.4238,-.9127;-.8642,3.0798,1.984;-.1309,1.7825,1.7298;-2.8351,-.1696,-.5816;-1.9225,-1.1501,-.1299;-4.2009,-.432,-.4739;-2.3942,-2.3487,.4198;-4.6749,-1.6226,.0724;-3.7641,-2.5756,.5187;.5034,-1.4597,.3807;1.8535,-.9171,.0605;2.4201,-.1889,-1.0214;2.9276,-1.1199,.9107;1.8285,.3103,-2.2913;5.3648,-.4673,.87;-.8507,2.7051,-.7973;-2.3119,1.4422,1.6298;-1.9182,1.0075,-2.1753;-3.882,2.4092,-.2249;-3.1472,3.1268,-1.7308;-1.253,3.2669,2.9782;-.5145,3.9666,1.4667;.7078,1.8039,1.0425;-.0202,1.0775,2.5452;-4.9008,.3168,-.8269;-1.6893,-3.0838,.7746;-5.7414,-1.8015,.1467;-.3397,-.0293,-.7878;-4.1145,-3.5075,.9481;2.9627,-1.6393,1.8541;2.575,.7819,-2.9306;5.6368,.5721,1.0589;5.4095,-1.0319,1.8001;6.0575,-.8978,.1464; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/gas/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point sedaxane_cis/ CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 2137.2423075086 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 -0.0478753826 0.000000 2.200255 0.000000 4.867401 4.586658 0.000000 3.082100 3.237385 2.297946 0.000000 4.350863 4.358647 4.137381 4.609388 0.000000 3.353269 3.386884 4.576002 4.396978 1.343861 0.000000 3.181244 4.876529 5.223907 3.265574 6.340698 5.835623 0.000000 4.025360 5.641242 4.754166 3.350730 6.125635 5.930893 1.496055 0.000000 3.292131 4.378977 5.021838 2.826962 6.736567 6.167720 1.526852 2.629120 0.000000 4.204169 5.670114 6.259362 4.186984 7.751910 7.175371 1.507243 2.608331 1.510935 0.000000 4.729417 6.580700 5.636767 4.567377 6.285162 6.185636 2.602368 1.509979 4.007067 3.683961 0.000000 3.920538 5.497699 4.207699 3.356624 4.942288 4.947821 2.600630 1.509997 3.714507 3.984903 1.511727 0.000000 4.193474 4.738465 4.291105 2.415214 6.916403 6.563704 2.638372 3.075517 1.497827 2.622778 4.585308 4.057879 0.000000 4.120495 4.267597 2.934309 1.411858 5.981935 5.808482 3.351558 3.423289 2.528857 3.826581 4.845610 3.907485 1.413589 0.000000 5.532892 5.974549 5.258075 3.687489 8.251328 7.943308 3.639901 3.973393 2.517561 3.112455 5.432065 5.130864 1.394964 2.413536 0.000000 5.420822 5.231356 2.896886 2.464646 6.654749 6.680738 4.651440 4.494758 3.812918 4.997508 5.852873 4.889358 2.438454 1.400564 2.781523 0.000000 6.560031 6.700075 5.246170 4.211080 8.755630 8.604983 4.863225 4.927975 3.806433 4.472648 6.347266 5.915249 2.433924 2.800049 1.393052 2.418657 0.000000 6.502827 6.372389 4.220218 3.726087 8.037575 8.040616 5.266958 5.137135 4.301834 5.249957 6.522247 5.801744 2.804029 2.417507 2.402287 1.392067 1.391792 0.000000 3.643100 3.529049 1.224389 1.369175 3.625009 3.748857 4.306911 4.073938 4.140517 5.416367 5.004773 3.568526 3.706179 2.498251 4.890456 3.031089 5.190010 4.413056 0.000000 3.179980 3.126263 2.348746 2.423063 2.207267 2.277906 4.717281 4.582303 4.822577 6.007748 5.202060 3.743354 4.791085 3.787980 6.097318 4.496847 6.566490 5.875195 1.489947 0.000000 2.367455 2.365790 3.710379 3.133589 2.125761 1.332053 4.788488 4.995143 4.939231 6.057468 5.523026 4.238337 5.273642 4.536158 6.648095 5.469861 7.320645 6.805313 2.693475 1.421885 0.000000 4.319275 4.283723 2.835298 3.678891 1.351249 2.236988 5.802083 5.428058 6.092447 7.179187 5.759097 4.295256 6.028211 4.960590 7.294280 5.483858 7.665154 6.859427 2.504713 1.384809 2.203919 0.000000 1.391743 1.371528 4.626237 3.331243 3.526309 2.403502 4.438383 5.084741 4.390279 5.487027 5.761901 4.709208 4.990295 4.568860 6.341025 5.679100 7.184616 6.892156 3.468262 2.652969 1.487266 3.675123 0.000000 5.647430 5.675568 5.328669 6.034451 1.454844 2.421010 7.619938 7.308406 8.129383 9.068671 7.254168 6.000241 8.332701 7.387154 9.659695 7.996475 10.137385 9.375714 4.985755 3.631322 3.510829 2.523314 4.806651 0.000000 2.546510 4.541317 5.585955 3.631021 5.952702 5.295829 1.085985 2.177377 2.214929 2.214115 2.806401 2.784885 3.499782 4.056663 4.601139 5.422665 5.840424 6.172990 4.535065 4.600999 4.373091 5.641219 3.891744 7.174661 0.000000 4.832174 6.191226 4.685627 3.482913 6.746232 6.667807 2.182462 1.085311 2.828018 2.822018 2.214272 2.209723 2.786054 3.157238 3.392130 3.980204 4.171585 4.414308 4.231693 5.037908 5.664112 5.876603 5.813823 7.947028 3.101811 0.000000 2.767144 3.654626 5.301303 3.005197 6.624083 5.877361 2.210695 3.496327 1.087960 2.206143 4.764937 4.364063 2.183074 2.972927 3.190226 4.269093 4.423665 4.847974 4.299287 4.788396 4.645864 6.126263 3.812841 8.030608 2.433222 3.850040 0.000000 5.182515 6.574707 6.562564 4.682397 8.442174 7.989075 2.217350 2.774177 2.227781 1.084364 3.799397 4.276029 2.805986 4.064136 2.869936 5.026691 4.119813 5.041389 5.879332 6.636434 6.863051 7.753383 6.425409 9.745535 3.099031 2.615373 3.102466 0.000000 4.412484 5.931966 7.159084 4.989894 8.303517 7.586028 2.242521 3.503579 2.238397 1.083530 4.360408 4.783379 3.504849 4.727987 3.918583 5.930720 5.304919 6.160998 6.230602 6.675985 6.518585 7.868583 5.744962 9.598669 2.514572 3.850851 2.489864 1.822764 0.000000 5.790850 7.576186 6.124683 5.316055 7.005256 7.053253 3.497406 2.238246 4.807000 4.365420 1.083783 2.240726 5.194686 5.442233 5.855691 6.275569 6.637788 6.818333 5.672060 5.972386 6.436695 6.402771 6.782711 7.885602 3.838167 2.503794 5.666178 4.231648 5.077568 0.000000 4.631066 6.676708 6.396003 5.146816 6.480185 6.222630 2.777817 2.229214 4.299264 3.799866 1.084551 2.233065 5.166107 5.541794 6.058310 6.671752 7.105761 7.366044 5.626731 5.606770 5.663148 6.166811 5.742953 7.387915 2.613410 3.103202 4.898032 4.077558 4.226087 1.821924 0.000000 3.127062 4.771423 4.177866 3.239237 4.105864 3.968051 2.774467 2.228811 3.835733 4.275695 2.232813 1.084525 4.368576 4.125361 5.603039 5.220547 6.454100 6.281068 3.336294 3.111450 3.341146 3.673349 3.821205 5.184164 2.574062 3.097495 4.228975 4.799846 4.929667 3.119566 2.520159 0.000000 4.659910 5.941994 3.712138 3.472587 4.864938 5.149471 3.492154 2.236506 4.388617 4.786686 2.244222 1.083578 4.388224 3.967040 5.373325 4.678951 5.922196 5.609750 3.375915 3.696398 4.503305 4.023632 5.234387 5.847223 3.809356 2.494643 5.088285 4.935654 5.679942 2.549626 3.123178 1.820889 0.000000 5.934518 6.562240 6.271049 4.548907 9.027103 8.626150 3.760494 4.270995 2.702740 2.809904 5.641738 5.606925 2.136334 3.392334 1.084065 3.865574 2.149637 3.386548 5.815438 6.923253 7.340987 8.146662 6.886886 10.434406 4.702011 3.742238 3.345320 2.403928 3.433438 6.040574 6.149899 6.096113 5.980880 0.000000 5.746817 5.319661 2.247606 2.700328 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10.481722 10.219872 8.877269 8.282287 6.059800 6.825953 11.068265 8.073720 11.833428 6.523084 10.531922 3.611635 4.941313 1.780530 1.781209 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:-.9441,1.4991,1.7403;-1.4121,-.3413,2.8516;-.5867,-2.3857,-1.1705;.3836,-.8171,.2002;-4.1425,-.3648,-.5458;-3.8535,.2912,.5909;1.6323,2.1942,.0085;1.4831,1.8853,-1.4477;2.2393,1.1727,.9674;2.9958,2.4298,.6062;.8943,2.9168,-2.3801;.1071,1.6739,-2.0327;2.6931,-.1729,.491;1.7513,-1.1539,.1048;4.0494,-.4939,.4341;2.186,-2.4116,-.3319;4.4867,-1.7433,.0002;3.5477,-2.6966,-.3828;-.6753,-1.4161,-.4281;-2.0089,-.7987,-.1829;-2.5659,.0394,.8216;-3.075,-1.0332,-1.0351;-1.9779,.6228,2.0569;-5.4855,-.29,-1.1003;.8175,2.7811,.4219;2.2713,1.2629,-1.859;1.7944,1.1686,1.9602;3.8447,2.3257,-.0604;3.1118,3.1955,1.364;1.3074,3.0041,-3.3783;.57,3.8567,-1.9469;-.742,1.7847,-1.3672;-.0164,.9066,-2.7878;4.7714,.2559,.7371;1.4596,-3.1477,-.6379;5.5466,-1.9671,-.0365;.2017,.0765,.6328;3.8694,-3.6739,-.7247;-3.1135,-1.6294,-1.9318;-2.7167,1.1744,2.6384;-5.7138,.7389,-1.3818;-5.5357,-.9297,-1.9801;-6.2068,-.6314,-.3574; 0.3678596 0.1713013 0.1568562 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= 1.15D-06 NBF= 1107 NBsUse= 1102 1.00D-06 EigRej= 9.24D-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 -1136.82746196031 -1136.89878500266 -0.071323042356 -1136.89877512932 0.000009873337 -1136.89914771904 -0.000372589718 -1136.89920004092 -0.000052321875 -1136.89920883028 -0.000008789362 -1136.89920983729 -0.000001007009 -1136.89920987881 -0.000000041522 -1136.89920988146 -0.000000002645 -1136.89920988231 -0.000000000852 -1136.89920988208 0.000000000225 -1136.89920988 11 1.131897396790e+03 -6.930356477463e+03 2.524365438665e+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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3.56431 3.57163 3.58208 3.58621 3.59837 3.60090 3.60973 3.62135 3.62301 3.63312 3.64193 3.66100 3.66539 3.67339 3.67984 3.69134 3.70472 3.71201 3.72092 3.72723 3.72936 3.73895 3.76327 3.76948 3.77929 3.79161 3.79730 3.80713 3.81945 3.81996 3.82328 3.82923 3.84345 3.86183 3.87728 3.88690 3.90541 3.91274 3.92960 3.94095 3.95231 3.95463 3.96954 3.97031 3.98390 3.99371 4.00320 4.01117 4.02121 4.03041 4.04165 4.05376 4.06624 4.07777 4.08257 4.09318 4.10679 4.11448 4.12566 4.13690 4.15381 4.16454 4.17156 4.17791 4.19183 4.19495 4.21319 4.22140 4.22638 4.22909 4.24184 4.24867 4.26174 4.26593 4.27574 4.28534 4.29265 4.30293 4.31063 4.32596 4.32865 4.34171 4.34860 4.35772 4.36597 4.37476 4.38576 4.39208 4.40336 4.41399 4.41597 4.42146 4.42559 4.44066 4.44982 4.46021 4.46424 4.47014 4.47835 4.48612 4.49418 4.49581 4.50680 4.51712 4.52707 4.52991 4.53495 4.54836 4.55644 4.57069 4.57593 4.58107 4.59656 4.61154 4.61469 4.62022 4.65477 4.66361 4.67508 4.67784 4.69163 4.71230 4.71335 4.72178 4.73322 4.73941 4.75220 4.75799 4.76793 4.77488 4.79045 4.80565 4.81326 4.82663 4.83980 4.84811 4.85799 4.87091 4.87173 4.88774 4.90282 4.92385 4.93021 4.94095 4.95292 4.96534 4.97589 4.97679 4.99782 5.00702 5.06746 5.07749 5.08992 5.11053 5.14969 5.16718 5.18616 5.18877 5.20265 5.22697 5.24145 5.26280 5.26438 5.28905 5.33848 5.35101 5.38664 5.39762 5.41667 5.42793 5.44524 5.45963 5.48332 5.55509 5.59855 5.62962 5.65335 5.66736 5.68391 5.72099 5.73009 5.73957 5.74541 5.75819 5.76811 5.78477 5.80529 5.80900 5.82131 5.83305 5.87203 5.89606 5.94990 5.99100 5.99968 6.05715 6.12767 6.19310 6.20741 6.28054 6.33719 6.40716 6.46148 6.52412 6.53044 6.57627 6.60891 6.62043 6.62603 6.63344 6.63958 6.64641 6.68845 6.71514 6.73744 6.75515 6.78544 6.84792 6.87759 6.90082 6.91345 6.94406 7.03460 7.10661 7.11010 7.14942 7.17128 7.18885 7.19358 7.20395 7.20592 7.21994 7.23761 7.27674 7.29677 7.30932 7.31049 7.32272 7.33490 7.34113 7.34363 7.36032 7.37459 7.38075 7.38841 7.40431 7.41785 7.42976 7.43289 7.46038 7.46898 7.47037 7.47457 7.48720 7.49369 7.55997 7.56120 7.57238 7.57983 7.59032 7.59988 7.61868 7.64224 7.65379 7.66317 7.68211 7.68519 7.70052 7.71133 7.73015 7.74182 7.75051 7.77429 7.81060 7.81925 7.87203 7.88343 7.89354 7.90806 7.92951 7.93449 7.93916 7.95322 7.96675 7.98375 7.99863 8.00728 8.01492 8.04452 8.05145 8.06956 8.08551 8.09805 8.13614 8.16538 8.20610 8.22468 8.29246 8.29974 8.34792 8.35326 8.35905 8.40672 8.45001 8.46589 8.49887 8.51028 8.53541 8.54720 8.64527 8.71196 8.84948 8.93002 8.94393 8.99978 9.08010 9.39828 10.15721 10.44566 10.47475 10.50306 10.56926 10.66875 10.76747 10.79342 10.87475 10.95590 11.01986 11.26838 11.42354 11.45085 12.18440 14.44387 14.52444 14.70421 14.88060 15.13645 19.32658 19.34543 19.37864 19.39720 19.41839 19.43313 19.46061 19.47594 19.69484 19.79729 24.14525 24.35561 24.36522 24.38756 24.45589 24.61873 24.66311 24.66935 24.69347 24.81402 24.97053 25.01473 25.16199 25.23834 25.37018 25.42387 25.47400 25.79643 36.12595 36.18624 36.23601 50.49244 67.01837 67.02785 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 -0.430471 -0.406939 -0.764775 -0.664536 -0.464678 -0.635955 0.068416 0.005535 -0.394453 -0.437322 -0.312111 -0.491364 0.722274 0.216393 -0.238112 -0.035501 -0.354941 -0.211243 0.691806 0.072735 -0.020696 0.094384 0.974908 -0.057654 0.120824 0.126137 0.150148 0.154201 0.146651 0.146222 0.139997 0.190715 0.153313 0.134681 0.164910 0.131560 0.355190 0.129642 0.205540 0.171502 0.149021 0.153366 0.150681 -0.00000 -3.5971 2.1139 -1.1576 4.3298 -113.0254 -145.7041 -141.6552 2.9538 8.0188 2.3799 20.4361 -12.2425 -8.1937 2.9538 8.0188 2.3799 -151.4358 11.6563 18.9856 -3.2640 -24.3671 -41.7386 -34.4297 14.2271 17.4129 -2.5822 -5623.0165 -2370.4122 -1446.2454 92.3026 233.0285 -51.3656 40.9958 -31.1410 52.8736 -1445.0401 -1290.7194 -653.0767 69.6310 -22.1158 25.3852 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 APULGAR 2021-12-24T00:00:00.000 0 Single Point sedaxane_cis/ CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.8992099 RMSD=5.830e-09 Dipole=1.4541028,0.8119415,0.3580567 Quadrupole=15.2338362,-9.2119806,-6.0218557,-2.6565313,5.6942596,-1.6795634 PG=C01 [X(C18H19F2N3O1)] 0 0.8346181678 1.2494360724 -2.0323873825 0 1.2111359864 -0.6948990268 -2.990989853 0 0.3944481466 -2.3590625982 1.2043666995 0 -0.5454603926 -0.8755349512 -0.2776156746 0 4.0087478825 -0.5367819773 0.3475983368 0 3.7205970164 0.031578811 -0.8355741293 0 -1.6778826974 2.1870948555 -0.3211169062 0 -1.5099209736 1.9967221883 1.1532399183 0 -2.3419617606 1.1124970576 -1.1787388734 0 -3.0438086382 2.4238198257 -0.9127144981 0 -0.8642391656 3.0797864507 1.983965054 0 -0.1308802762 1.7825129238 1.7298274753 0 -2.83510646 -0.1695926451 -0.5816283477 0 -1.9224756392 -1.1500534491 -0.1299243161 0 -4.2009171928 -0.4320342511 -0.4738845512 0 -2.3941623002 -2.3487441673 0.4198325307 0 -4.6749347676 -1.6225975739 0.0724308299 0 -3.7640556452 -2.5756239944 0.5186661249 0 0.5033507543 -1.4597056939 0.3807003735 0 1.8535384713 -0.9171258961 0.0604779256 0 2.4201319983 -0.1889295891 -1.0213999679 0 2.9276385501 -1.1198562782 0.9107160993 0 1.8285428106 0.310285984 -2.2913473394 0 5.3647670096 -0.4672725101 0.8700469449 0 -0.8506719117 2.7051229153 -0.7972809763 0 -2.3119477136 1.4421864892 1.6298354957 0 -1.9182199786 1.0074579858 -2.1752661217 0 -3.8819773535 2.4092351803 -0.2248880965 0 -3.1471671698 3.1267807431 -1.7307608603 0 -1.2529775207 3.2668876633 2.978179106 0 -0.5145377002 3.9665814439 1.4667087414 0 0.7077703412 1.8038929156 1.0425119151 0 -0.0201531123 1.0775295472 2.5452291435 0 -4.9008325872 0.3167703064 -0.8268819386 0 -1.689261773 -3.0837689433 0.7746160534 0 -5.7414119226 -1.8014720059 0.1466673797 0 -0.3397004667 -0.0293134215 -0.7878362126 0 -4.1144668919 -3.507461517 0.9481325141 0 2.9626721003 -1.6392799262 1.8541173718 0 2.5749828624 0.7819152496 -2.9305650676 0 5.6367852086 0.5721129848 1.0589454545 0 5.409542318 -1.0319368469 1.8001368892 0 6.0574586521 -0.8977669701 0.1463813869