Gaussian 16 GINC-BELVIS16 APULGAR Optimization sedaxane_cis/ CONF5 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:1.0885,1.4927,-1.8115;1.287,-.4446,-2.7874;.5555,-2.4531,1.1064;-.4189,-.773,-.0924;4.1105,-.4986,.4944;3.8346,.1249,-.64;-1.6433,2.2535,-.0288;-1.5134,2.0053,1.4344;-2.2264,1.2017,-.9491;-2.9863,2.4585,-.6495;-.9312,3.0671,2.316;-.1537,1.8173,2.0353;-2.6966,-.1143,-.4304;-1.7787,-1.0923,-.0071;-4.0523,-.4084,-.3902;-2.2446,-2.3242,.4518;-4.519,-1.6316,.0635;-3.6056,-2.5826,.4828;.638,-1.445,.4352;1.9752,-.8589,.1738;2.5499,-.0729,-.8521;3.0371,-1.1121,1.0121;1.9778,.4923,-2.0984;5.4538,-.4908,1.0209;-.8312,2.8385,-.45;-2.3104,1.4098,1.8676;-1.7759,1.1577,-1.9383;-3.8476,2.3837,.0035;-3.0932,3.194,-1.4359;-1.3513,3.2037,3.3039;-.5996,3.9873,1.8508;.7065,1.8938,1.38;-.0378,1.0874,2.8256;-4.7546,.3425,-.7297;-1.5524,-3.0776,.7868;-5.5807,-1.8374,.0845;-.2296,.1409,-.4706;-3.9468,-3.5448,.8417;3.0743,-1.687,1.9229;2.7593,.9103,-2.7357;6.0643,.1294,.3729;5.4697,-.0772,2.0277;5.8666,-1.4983,1.0414; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-2989408/Gau-20025.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-2989408/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/gas/CONF5 #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/ CONF5 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 1.3689 1.3527 1.2139 1.3994 1.359 1.0071 1.3235 1.3403 1.4429 1.317 1.4898 1.5143 1.4935 1.0859 1.4979 1.4984 1.0851 1.4989 1.4907 1.0878 1.0835 1.082 1.4984 1.0822 1.0831 1.084 1.0821 1.4065 1.3879 1.3947 1.3855 1.0827 1.3857 1.0766 1.3836 1.0816 1.0821 1.4833 1.4144 1.3764 1.4832 1.0777 1.0916 1.085 1.0886 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 128.2579 114.3665 116.6411 112.3217 120.2819 127.3799 105.6998 120.979 120.6284 113.9201 115.2409 115.9336 119.5946 119.5997 114.7996 116.075 115.9481 121.5463 114.9157 120.7168 115.1876 114.2887 117.0561 118.962 117.7453 118.3445 113.9782 118.4162 117.9315 118.5355 117.9863 113.8151 117.959 118.3393 117.785 118.776 113.8325 120.8456 120.3507 118.7823 117.2064 123.1061 119.6796 121.7047 118.524 119.7705 120.013 120.3806 119.6059 118.9261 120.3224 120.7511 120.8923 118.879 120.2287 124.9184 119.1374 115.9322 135.5388 121.0332 103.3269 111.2836 117.0244 131.6413 107.3591 122.8879 129.7524 106.3287 110.6682 107.9153 111.1641 109.4797 111.1194 107.9986 110.6778 110.7769 109.089 109.0776 109.1821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 168.823 -12.2042 -0.9248 178.0481 -1.3492 179.9334 168.2004 -10.5171 0.8901 179.5174 -1.0003 178.7534 -179.5084 0.2452 3.5374 122.8888 -115.8581 -178.0608 -58.7094 62.5438 -0.4339 -178.1476 179.9544 109.7354 -35.0336 -109.1258 -179.3448 35.8861 35.8193 -34.3996 -179.1687 0.274 -144.5483 143.9688 -0.8536 -2.0608 141.4751 -146.3412 -2.8053 142.4955 -1.2593 -2.0885 -145.8433 1.5185 -142.1904 145.9001 2.1912 3.6974 -139.9606 147.6143 3.9563 -72.5454 109.1578 -143.3043 38.3989 72.4786 -105.8182 -143.9314 0.2086 0.1099 144.2499 0.1443 -178.8654 178.4673 -0.5424 178.8086 -0.8518 0.477 -179.1834 -178.62 1.6047 0.3285 -179.4467 -0.1863 -179.9535 179.47 -0.2972 -0.0336 179.9664 179.7434 -0.2566 -0.0413 179.9586 179.7249 -0.2752 152.4983 -23.1676 -28.7056 155.6284 -176.3281 0.9464 -0.1437 177.1307 177.5412 -2.1897 0.6595 -179.0715 -113.3121 128.766 6.5657 69.539 -48.3829 -170.5833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2139.6003276275 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= 1.11D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 5.42D-07 NBFU= 639 Berny optimization. local minimum Step number 52 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00207 0.00286 0.00657 0.00832 0.01037 0.01280 0.01578 0.01684 0.01755 0.01926 0.01972 0.02032 0.02154 0.02162 0.02232 0.02248 0.02269 0.02279 0.02289 0.02296 0.02343 0.02450 0.02675 0.02748 0.03150 0.03151 0.03261 0.03660 0.03871 0.03947 0.04146 0.04404 0.04497 0.04971 0.06593 0.07717 0.07855 0.08122 0.09731 0.09969 0.10184 0.10533 0.10567 0.10803 0.11183 0.14700 0.15238 0.15393 0.15763 0.15817 0.15977 0.16000 0.16002 0.16036 0.16042 0.16148 0.16395 0.16426 0.17323 0.18357 0.20130 0.21965 0.22317 0.22720 0.22889 0.23803 0.23850 0.24245 0.24518 0.24875 0.25027 0.25336 0.25877 0.26620 0.26929 0.28559 0.29123 0.29722 0.31951 0.32435 0.33211 0.33680 0.33990 0.34466 0.34625 0.34930 0.35076 0.35146 0.35387 0.35415 0.35522 0.35579 0.35628 0.35667 0.35731 0.35745 0.35754 0.35782 0.35840 0.36281 0.36382 0.36653 0.37366 0.39531 0.40862 0.42681 0.43424 0.45429 0.46458 0.46746 0.47325 0.47776 0.48685 0.49324 0.49565 0.52718 0.55132 0.58740 0.60376 0.61725 0.87625 0.97125 -8.30836979e-10 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 2.63004 2.59173 2.31376 2.66803 2.58739 1.90736 2.53948 2.55354 2.74926 2.51723 2.82714 2.88532 2.84827 2.05221 2.85345 2.85348 2.05094 2.85525 2.83047 2.05595 2.04916 2.04758 2.85675 2.04806 2.04951 2.04946 2.04767 2.67130 2.63609 2.64667 2.63249 2.04859 2.63063 2.03794 2.63010 2.04831 2.04889 2.81561 2.68698 2.61690 2.81055 2.03620 2.05990 2.06134 2.05790 2.06055 2.23175 1.99844 2.03152 1.95828 2.08956 2.23535 1.83605 2.10924 2.10427 1.99027 2.00506 2.03008 2.09315 2.09082 1.99852 2.02739 2.02054 2.11970 1.99655 2.11740 2.01081 1.99405 2.03689 2.07684 2.04773 2.06516 1.99747 2.06593 2.05103 2.06733 2.05452 1.99543 2.05044 2.06344 2.05418 2.07302 1.99399 2.10426 2.11086 2.06798 2.05035 2.13643 2.09627 2.12262 2.06808 2.09249 2.09298 2.08555 2.10458 2.08089 2.09750 2.10479 2.10560 2.07857 2.09901 2.17574 2.08594 2.02135 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0.00001 0.00001 -0.00000 -0.00001 -0.00005 -0.00005 -0.00002 -0.00003 0.00002 -0.00000 0.00003 0.00001 -0.00046 -0.00046 -0.00044 -0.00047 -0.00047 -0.00046 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00002 0.00003 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00008 0.00006 0.00008 0.00006 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00003 0.00002 0.00003 0.00003 0.00002 0.00002 2.63004 2.59174 2.31376 2.66803 2.58738 1.90736 2.53949 2.55353 2.74926 2.51722 2.82714 2.88532 2.84827 2.05221 2.85345 2.85348 2.05094 2.85525 2.83047 2.05595 2.04916 2.04758 2.85674 2.04806 2.04951 2.04946 2.04767 2.67129 2.63609 2.64668 2.63249 2.04859 2.63063 2.03794 2.63010 2.04831 2.04889 2.81561 2.68698 2.61691 2.81055 2.03620 2.05990 2.06134 2.05790 2.06056 2.23174 1.99844 2.03153 1.95827 2.08957 2.23534 1.83606 2.10925 2.10427 1.99027 2.00506 2.03008 2.09315 2.09082 1.99853 2.02739 2.02054 2.11970 1.99655 2.11739 2.01082 1.99405 2.03689 2.07684 2.04773 2.06516 1.99747 2.06593 2.05103 2.06734 2.05452 1.99543 2.05044 2.06344 2.05417 2.07303 1.99399 2.10426 2.11085 2.06798 2.05036 2.13643 2.09627 2.12262 2.06808 2.09249 2.09298 2.08556 2.10457 2.08089 2.09750 2.10479 2.10560 2.07856 2.09902 2.17574 2.08594 2.02135 2.36194 2.11481 1.80603 1.94728 2.03968 2.29576 1.87708 2.14941 2.25668 1.84212 1.93018 1.88196 1.94834 1.90313 1.95362 1.91737 1.89675 1.91287 1.91335 1.90997 1.91346 2.80439 -0.35486 -0.10588 3.01805 0.02894 -3.09346 2.93547 -0.18692 0.00853 -3.13201 -0.01122 3.12604 3.12922 -0.01672 1.09531 -3.09457 -1.00382 -2.04505 0.04826 2.13901 -0.00258 -3.11530 -3.12955 1.92302 -0.59463 -1.89414 -3.12476 0.64077 0.65057 -0.58005 -3.09771 -0.01020 -2.51836 2.48785 -0.02031 -0.03963 2.47263 -2.57145 -0.05918 2.48657 -0.02705 -0.03876 -2.55238 0.03101 -2.47480 2.54117 0.03537 0.06312 -2.44793 2.59158 0.08053 -1.24173 1.91450 -2.48205 0.67417 1.26726 -1.85970 -2.52227 0.00549 -0.00057 2.52719 -0.01082 -3.13518 3.11649 -0.00787 3.13549 -0.00671 0.00824 -3.13397 -3.12107 0.03371 0.00242 -3.12599 -0.00302 3.13950 3.13919 -0.00147 0.00296 -3.13964 3.13121 -0.01139 -0.00270 3.13991 3.13796 -0.00262 2.78410 -0.32106 -0.37564 2.80239 -3.11341 -0.00623 -0.00387 3.10331 3.12399 -0.01291 0.00873 -3.12817 -2.07105 2.16675 0.02782 1.10642 -0.93897 -3.07789 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000938 0.000109 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.702925e-10 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 1.3918 1.3715 1.2244 1.4119 1.3692 1.0093 1.3438 1.3513 1.4548 1.3321 1.4961 1.5268 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 1.49 1.4219 1.3848 1.4873 1.0775 1.0901 1.0908 1.089 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 127.8699 114.5023 116.3978 112.201 119.7229 128.0761 105.1979 120.8506 120.5658 114.0343 114.8814 116.3151 119.9286 119.7952 114.507 116.161 115.7681 121.4499 114.3936 121.318 115.2112 114.2505 116.705 118.9941 117.3265 118.3252 114.4465 118.369 117.5151 118.4495 117.7152 114.3297 117.4816 118.2266 117.6957 118.7755 114.2473 120.5652 120.9431 118.4865 117.4765 122.4083 120.1075 121.617 118.4924 119.8906 119.919 119.4934 120.5833 119.2261 120.1781 120.5958 120.6422 119.0931 120.2647 124.6605 119.5158 115.8147 135.3292 121.1696 103.4777 111.5713 116.8644 131.5378 107.5485 123.1522 129.2988 105.5451 110.591 107.8286 111.6315 109.0418 111.9344 109.8586 108.6748 109.5992 109.6268 109.4333 109.6333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 160.6816 -20.33 -6.0671 172.9212 1.6583 -177.2415 168.1928 -10.707 0.4896 -179.4495 -0.6438 179.1088 179.289 -0.9583 62.7828 -177.28 -57.4892 -117.1456 2.7917 122.5824 -0.1483 -178.4938 -179.3106 110.1801 -34.0707 -108.5275 -179.0368 36.7124 37.2739 -33.2354 -177.4862 -0.5852 -144.2918 142.5428 -1.1638 -2.2702 141.6716 -147.3328 -3.3911 142.4699 -1.5498 -2.221 -146.2407 1.7767 -141.7955 145.5981 2.0258 3.6166 -140.2559 148.487 4.6145 -71.1471 109.6918 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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 -0.0469627923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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4.935610 5.679969 2.549642 3.123183 1.820872 0.000000 5.934513 6.562553 6.271107 4.548898 9.026977 8.626151 3.760438 4.270884 2.702729 2.809854 5.641638 5.606798 2.136329 3.392331 1.084065 3.865575 2.149644 3.386551 5.815470 6.923286 7.341046 8.146600 6.887004 10.434778 4.701978 3.742083 3.345369 2.403850 3.433384 6.040461 6.149842 6.096035 5.980718 0.000000 5.746823 5.320072 2.247540 2.700325 6.256010 6.447136 5.383651 5.097920 4.674413 5.917432 6.335226 5.198378 3.412441 2.147512 3.859907 1.078434 3.397406 2.151402 2.756836 4.213758 5.337937 5.019062 5.770328 7.524083 6.056881 4.648208 5.048923 5.998444 6.853735 6.736509 7.181139 5.450436 4.820694 4.943953 0.000000 7.569718 7.708012 6.251310 5.294835 9.833850 9.687893 5.713121 5.774494 4.669485 5.123712 7.140663 6.843136 3.411749 3.883955 2.152573 3.402680 1.083919 2.155838 6.258507 7.646779 8.400994 8.729265 8.228628 11.209558 6.717123 4.947938 5.281894 4.617979 5.877258 7.338385 7.895156 7.442599 6.839090 2.478173 4.296348 0.000000 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4.525110 7.375367 0.000000 2.013497 2.011143 5.631953 4.418575 3.813236 2.502860 5.183650 5.902532 5.230204 6.191751 6.423408 5.481123 5.974401 5.639602 7.309165 6.761752 8.207558 7.959710 4.503524 3.514776 2.147420 4.300764 1.090052 4.877198 4.470296 6.716878 4.561845 7.187548 6.299224 7.465986 6.246693 4.507391 6.066972 7.780200 6.845326 9.236295 3.707531 8.842831 5.376407 0.000000 5.749616 6.127228 6.012824 6.491434 2.093953 2.743678 7.620594 7.294168 8.306583 9.095450 7.036617 5.938843 8.664395 7.847117 10.010655 8.573669 10.593055 9.933057 5.565954 4.188644 3.903730 3.201371 5.075188 1.090817 7.079410 8.023523 8.230240 9.783422 9.566007 7.651863 7.044049 5.086629 5.879801 10.711620 8.196822 11.663385 6.286005 10.575642 3.566419 5.027167 0.000000 6.387562 6.381066 5.222060 6.308061 2.077754 3.306287 8.063884 7.575821 8.573961 9.523056 7.496694 6.208860 8.623109 7.581654 9.892181 8.033227 10.247222 9.389958 5.124950 3.960145 4.196221 2.637566 5.600645 1.088994 7.735318 8.105282 8.580611 10.108993 10.144163 8.008924 7.751312 5.537129 5.866763 10.722622 7.460742 11.297855 6.382530 9.877312 2.521123 5.805885 1.781515 0.000000 6.057332 5.777855 5.937813 6.615139 2.090405 2.704284 8.344436 8.167119 8.739650 9.749489 8.196151 6.930113 8.951654 7.986706 10.286766 8.575587 10.754518 9.966706 5.584156 4.203112 3.887343 3.225980 5.032084 1.090399 7.853165 8.817464 8.524718 10.484432 10.224272 8.881015 8.288141 6.063692 6.827151 11.068333 8.068204 11.830706 6.523704 10.526703 3.605655 4.946985 1.780539 1.781245 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:-.944,1.4994,1.74;-1.4125,-.3406,2.8517;-.5869,-2.3859,-1.1701;.3835,-.8171,.2002;-4.1424,-.364,-.5463;-3.8534,.2918,.5905;1.6326,2.1941,.0084;1.4835,1.8852,-1.4478;2.2394,1.1726,.9673;2.996,2.4296,.6062;.8949,2.9168,-2.3803;.1076,1.6739,-2.0329;2.693,-.1731,.491;1.7513,-1.154,.1049;4.0494,-.4941,.4343;2.1858,-2.4118,-.3316;4.4865,-1.7437,.0005;3.5475,-2.6969,-.3824;-.6754,-1.4161,-.4279;-2.009,-.7986,-.1829;-2.566,.0398,.8215;-3.075,-1.033,-1.0352;-1.978,.6233,2.0567;-5.4859,-.2911,-1.0997;.8178,2.7811,.4217;2.2718,1.2628,-1.8591;1.7944,1.1686,1.9601;3.845,2.3255,-.0603;3.1121,3.1954,1.364;1.308,3.004,-3.3785;.5706,3.8567,-1.9472;-.7417,1.7847,-1.3676;-.0159,.9066,-2.788;4.7714,.2556,.7372;1.4594,-3.1478,-.6376;5.5464,-1.9676,-.0362;.2017,.0766,.6326;3.8691,-3.6743,-.7242;-3.1134,-1.6292,-1.9319;-2.7168,1.1752,2.6379;-5.7197,.7395,-1.3702;-5.5326,-.9216,-1.9863;-6.2056,-.6443,-.3605; 0.3678477 0.1712967 0.1568471 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 -1.32096929e+00 8.67074051e-01 -5.21133414e-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 -0.011484444 0.010447665 0.003208230 -0.007799686 -0.009363203 -0.008509734 -0.002420092 -0.014561129 0.009524666 -0.000008281 0.004056732 -0.003341260 0.008373584 -0.002996805 0.008857694 0.011028015 0.010811318 -0.013007257 0.006884754 0.003991161 0.001965393 -0.005731082 -0.002709082 -0.002040990 0.001010450 -0.004508961 -0.005817327 -0.008169407 0.006271376 -0.001906253 -0.000954148 0.008703968 0.005125824 0.008373577 -0.005677379 0.001760748 -0.000474765 0.002077469 -0.001991965 -0.002211961 -0.000711970 0.000209737 -0.003998629 0.003518339 -0.001629272 0.002479591 -0.005180005 0.001893170 -0.005030415 -0.000796332 -0.000025193 -0.001653400 -0.004983883 0.002115463 0.005508784 0.007247557 -0.004250769 -0.004475427 -0.000547171 -0.000255812 -0.010164249 0.000127598 -0.005076026 -0.002810898 -0.006433983 0.009889073 0.013987774 0.000864729 0.002521640 0.008037825 0.000244276 0.003049562 0.001099728 -0.000340594 -0.000112717 -0.000199844 -0.000410399 -0.000449329 0.000645624 -0.000275656 -0.000044942 -0.000311095 -0.000370751 0.000569107 -0.000025090 0.000860224 -0.000844913 -0.000462553 0.000013448 0.001242736 0.000290841 0.000757601 -0.000942602 0.000249968 -0.000070939 -0.000893166 0.000116524 -0.000822026 0.000911471 -0.000548026 0.000688624 -0.000252751 0.002089939 0.000457785 0.000094465 -0.001591022 -0.000291929 0.000058132 0.001510462 0.002020098 -0.001797692 -0.000509522 -0.001449096 0.000518938 -0.000498758 -0.000247006 -0.000163064 -0.000186850 -0.000131473 -0.000585985 0.000487559 0.001146271 -0.001417895 -0.000664083 0.000821918 0.002011929 0.000208729 -0.002248382 -0.000171062 0.014561129 0.004589458 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1136.82207575727 -1136.82207607641 -0.000000319146 -1136.82207607910 -0.000000002687 -1136.82207607949 -0.000000000389 -1136.82207607959 -0.000000000097 -1136.82207607938 0.000000000202 -1136.82207607952 -0.000000000140 -1136.82207608 7 1.132256762238e+03 -6.930242427304e+03 2.523994017753e+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) PT493049S 2021-12-24T17:00:53.000 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 -0.073028 -0.069568 -0.288025 0.088810 0.148815 -0.127895 0.211666 -0.165243 -1.077203 -0.602758 -0.301535 -0.376350 1.075490 0.284075 -0.201231 -0.025516 -0.443278 -0.399943 -0.174688 0.266105 -0.535157 0.126192 -0.128858 -0.298566 0.152966 0.156873 0.199989 0.139704 0.144893 0.142749 0.140139 0.165965 0.160310 0.121280 0.162220 0.118934 0.279564 0.122497 0.146628 0.196043 0.190071 0.171937 0.174926 -0.00000 -24.70658 -24.70203 -19.09489 -14.42739 -14.36416 -14.35209 -10.35781 -10.28962 -10.24063 -10.23580 -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 -1.27102 -1.21322 -1.09097 -1.04890 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1.68472 1.70121 1.70899 1.71757 1.72770 1.73163 1.74132 1.74981 1.75647 1.76508 1.77075 1.77969 1.78533 1.79660 1.80512 1.81656 1.82180 1.82743 1.83889 1.85086 1.85624 1.86298 1.87078 1.88184 1.88833 1.89584 1.90497 1.90875 1.92074 1.92685 1.92740 1.93680 1.94112 1.95423 1.96551 1.97421 1.98955 1.99403 1.99869 2.01018 2.01471 2.02649 2.04534 2.05106 2.05239 2.05528 2.06439 2.07396 2.07694 2.08774 2.09439 2.10438 2.13449 2.13946 2.14967 2.16321 2.16940 2.17842 2.18090 2.20372 2.21803 2.21926 2.22872 2.23598 2.25306 2.26422 2.28500 2.29832 2.32289 2.33157 2.34063 2.36566 2.37242 2.39026 2.39669 2.39961 2.42430 2.42806 2.44235 2.44772 2.45289 2.45843 2.46729 2.47598 2.48422 2.50174 2.50805 2.51511 2.52095 2.54965 2.56604 2.57822 2.59653 2.60775 2.62094 2.63934 2.64942 2.66187 2.66718 2.67879 2.68229 2.70766 2.71024 2.71263 2.73019 2.73185 2.75087 2.75545 2.76937 2.77129 2.77752 2.78604 2.79211 2.79970 2.80402 2.81980 2.82567 2.83515 2.85194 2.85932 2.86551 2.87164 2.87862 2.89318 2.90562 2.92075 2.92705 2.93242 2.93886 2.94200 2.95059 2.95729 2.97163 2.97570 2.98892 2.99526 3.01181 3.01695 3.02760 3.03743 3.04386 3.05852 3.07738 3.10083 3.11127 3.15951 3.17225 3.17721 3.20753 3.22014 3.25210 3.28000 3.31834 3.33453 3.36632 3.37127 3.40165 3.40678 3.43441 3.43907 3.47449 3.50407 3.51306 3.54903 3.57116 3.58154 3.59835 3.61634 3.62909 3.63937 3.67840 3.69072 3.70704 3.72417 3.75554 3.77542 3.78354 3.79766 3.80049 3.83073 3.84826 3.85318 3.88026 3.89764 3.95751 3.96992 4.00109 4.01401 4.02812 4.04811 4.06799 4.07493 4.10292 4.13861 4.14939 4.20550 4.22391 4.29389 4.35591 4.37730 4.43719 4.53813 4.60555 4.65066 4.77976 4.86024 4.89661 4.92090 4.97988 5.13544 5.14215 5.31288 5.42988 5.83155 6.37954 6.40260 6.41419 6.48560 6.59669 6.70212 23.62996 23.67420 23.76715 23.86796 23.89067 23.90051 23.90900 23.91475 23.93270 23.94659 23.97659 23.98044 24.00830 24.01254 24.07714 24.11016 24.11581 24.20251 35.50101 35.57281 35.66871 50.06255 66.76962 66.83063 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 -0.079079 -0.075592 -0.290539 0.087746 0.046342 -0.049654 0.237657 -0.174717 -1.028993 -0.601333 -0.310681 -0.375955 1.035497 0.312699 -0.240363 -0.014766 -0.441508 -0.387614 -0.254719 0.735735 -0.880666 0.030904 -0.118636 -0.257605 0.153616 0.158523 0.199519 0.140162 0.145217 0.142694 0.140080 0.167930 0.163017 0.122331 0.160423 0.120497 0.275825 0.124271 0.149399 0.204005 0.187057 0.155968 0.185306 -0.00000 -1.45111280e+00 8.32858982e-01 -4.87218935e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6884 2.1169 -1.2384 4.4293 -112.2715 -146.1292 -142.1689 2.8218 8.1339 2.6908 21.2517 -12.6060 -8.6457 2.8218 8.1339 2.6908 -152.2426 11.3030 17.8062 -2.4195 -25.3530 -43.0460 -35.0230 14.9689 17.2768 -2.7171 -5592.8718 -2372.3485 -1449.7376 90.1287 240.2503 -55.7516 42.4701 -31.4562 54.6898 -1444.4010 -1291.2321 -655.0582 72.3034 -22.3746 26.0201 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1136.8220761 5.699E-9 1.829E-6 15.8803321,-9.2868057,-6.5935265,-2.9167894,5.527969,-2.0870066 C01 [X(C18H19F2N3O1)] 1.4907594 0.7905731 0.4351958 -0.000000379 0.000002945 0.000000986 -0.000000331 -0.000000217 -0.000001765 0.000000707 0.000000468 -0.000000441 0.000005407 -0.000001976 -0.000000170 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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:.9203,1.422,-1.7944;1.2971,-.4587,-2.8724;.4914,-2.3804,1.2139;-.4535,-.8091,-.1713;4.1016,-.5036,.464;3.8103,.1362,-.6813;-1.5894,2.2491,-.0232;-1.418,1.9683,1.4363;-2.2542,1.2286,-.944;-2.9569,2.5202,-.5961;-.7717,2.9988,2.3309;-.0375,1.7206,1.9957;-2.7446,-.0885,-.4262;-1.8299,-1.0939,-.0379;-4.1099,-.3588,-.3319;-2.299,-2.3248,.4378;-4.5814,-1.5814,.1409;-3.6685,-2.559,.5254;.5975,-1.4316,.4472;1.9463,-.8686,.1582;2.5097,-.0742,-.8777;3.0225,-1.122,.9921;1.9148,.502,-2.1131;5.4592,-.4668,.9857;-.7638,2.7965,-.4682;-2.2184,1.3845,1.8794;-1.8325,1.1858,-1.946;-3.7935,2.4621,.0913;-3.0629,3.2721,-1.369;-1.1585,3.1238,3.3356;-.4241,3.9163,1.8686;.7996,1.7853,1.3092;.0757,.9668,2.7658;-4.8114,.4096,-.6364;-1.5925,-3.0795,.7449;-5.6475,-1.7658,.2062;-.2498,.0674,-.6287;-4.0169,-3.5161,.8972;3.0601,-1.6986,1.9016;2.6593,1.0133,-2.7234;5.7359,.5605,1.2265;5.5037,-1.0782,1.8857;6.1487,-.8627,.2394; Gaussian 16 GINC-BELVIS16 APULGAR Optimization sedaxane_cis/ CONF5 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:.9203,1.422,-1.7944;1.2971,-.4587,-2.8724;.4914,-2.3804,1.2139;-.4535,-.8091,-.1713;4.1016,-.5036,.464;3.8103,.1362,-.6813;-1.5894,2.2491,-.0232;-1.418,1.9683,1.4363;-2.2542,1.2286,-.944;-2.9569,2.5202,-.5961;-.7717,2.9988,2.3309;-.0375,1.7206,1.9957;-2.7446,-.0885,-.4262;-1.8299,-1.0939,-.0379;-4.1099,-.3588,-.3319;-2.299,-2.3248,.4378;-4.5814,-1.5814,.1409;-3.6685,-2.559,.5254;.5975,-1.4316,.4472;1.9463,-.8686,.1582;2.5097,-.0742,-.8777;3.0225,-1.122,.9921;1.9148,.502,-2.1131;5.4592,-.4668,.9857;-.7638,2.7965,-.4682;-2.2184,1.3845,1.8794;-1.8325,1.1858,-1.946;-3.7935,2.4621,.0913;-3.0629,3.2721,-1.369;-1.1585,3.1238,3.3356;-.4241,3.9163,1.8686;.7996,1.7853,1.3092;.0757,.9668,2.7658;-4.8114,.4096,-.6364;-1.5925,-3.0795,.7449;-5.6475,-1.7658,.2062;-.2498,.0674,-.6287;-4.0169,-3.5161,.8972;3.0601,-1.6986,1.9016;2.6593,1.0133,-2.7234;5.7359,.5605,1.2265;5.5037,-1.0782,1.8857;6.1487,-.8627,.2394; Optimization sedaxane_cis/ CONF5 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/CONF5/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 1.3918 1.3715 1.2244 1.4119 1.3692 1.0093 1.3438 1.3513 1.4548 1.3321 1.4961 1.5268 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 1.49 1.4219 1.3848 1.4873 1.0775 1.0901 1.0908 1.089 1.0904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 43 127.8699 114.5023 116.3978 112.201 119.7229 128.0761 105.1979 120.8506 120.5658 114.0343 114.8814 116.3151 119.9286 119.7952 114.507 116.161 115.7681 121.4499 114.3936 121.318 115.2112 114.2505 116.705 118.9941 117.3265 118.3252 114.4465 118.369 117.5151 118.4495 117.7152 114.3297 117.4816 118.2266 117.6957 118.7755 114.2473 120.5652 120.9431 118.4865 117.4765 122.4083 120.1075 121.617 118.4924 119.8906 119.919 119.4934 120.5833 119.2261 120.1781 120.5958 120.6422 119.0931 120.2647 124.6605 119.5158 115.8147 135.3292 121.1696 103.4777 111.5713 116.8644 131.5378 107.5485 123.1522 129.2988 105.5451 110.591 107.8286 111.6315 109.0418 111.9344 109.8586 108.6748 109.5992 109.6268 109.4333 109.6333 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 40 160.6816 -20.33 -6.0671 172.9212 1.6583 -177.2415 168.1928 -10.707 0.4896 -179.4495 -0.6438 179.1088 179.289 -0.9583 62.7828 -177.28 -57.4892 -117.1456 2.7917 122.5824 -0.1483 -178.4938 -179.3106 110.1801 -34.0707 -108.5275 -179.0368 36.7124 37.2739 -33.2354 -177.4862 -0.5852 -144.2918 142.5428 -1.1638 -2.2702 141.6716 -147.3328 -3.3911 142.4699 -1.5498 -2.221 -146.2407 1.7767 -141.7955 145.5981 2.0258 3.6166 -140.2559 148.487 4.6145 -71.1471 109.6918 -142.213 38.6259 72.6071 -106.5541 -144.5153 0.3143 -0.0324 144.7972 -0.6194 -179.6321 178.562 -0.4507 179.6499 -0.385 0.4717 -179.5632 -178.8242 1.9316 0.1383 -179.1059 -0.1732 179.8805 179.8622 -0.0841 0.1693 -179.8886 179.4051 -0.6528 -0.1546 179.904 179.7916 -0.1498 159.5131 -18.3985 -21.5268 160.5615 -178.3843 -0.3563 -0.2216 177.8063 178.9912 -0.7412 0.5008 -179.2316 -118.6644 124.1443 1.5926 63.3914 -53.7999 -176.3516 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00174 0.00258 0.00432 0.00650 0.00805 0.00844 0.00861 0.00952 0.01434 0.01470 0.01665 0.01695 0.01707 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 0.04856 0.04990 0.05387 0.05802 0.05826 0.05996 0.06021 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 0.15202 0.15746 0.15973 0.16674 0.17616 0.18023 0.18330 0.19162 0.19237 0.19347 0.19486 0.19862 0.20725 0.21856 0.21886 0.22649 0.22774 0.23070 0.24607 0.24880 0.25484 0.25825 0.25924 0.26584 0.28619 0.30571 0.31285 0.31661 0.32764 0.32885 0.33738 0.33842 0.34114 0.34238 0.34362 0.34702 0.34812 0.34883 0.34919 0.35058 0.35160 0.35178 0.35409 0.35463 0.35474 0.35572 0.35708 0.36123 0.36643 0.37222 0.37475 0.39217 0.39705 0.41786 0.42103 0.42998 0.44762 0.46081 0.46455 0.47350 0.48028 0.50049 0.53627 0.56039 0.77721 0.80869 Angle between quadratic step and forces= 84.59 degrees. 1 2 0.00015874 0.00000004 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 2.63004 2.59173 2.31376 2.66803 2.58739 1.90736 2.53948 2.55354 2.74926 2.51723 2.82714 2.88532 2.84827 2.05221 2.85345 2.85348 2.05094 2.85525 2.83047 2.05595 2.04916 2.04758 2.85675 2.04806 2.04951 2.04946 2.04767 2.67130 2.63609 2.64667 2.63249 2.04859 2.63063 2.03794 2.63010 2.04831 2.04889 2.81561 2.68698 2.61690 2.81055 2.03620 2.05990 2.06134 2.05790 2.06055 2.23175 1.99844 2.03152 1.95828 2.08956 2.23535 1.83605 2.10924 2.10427 1.99027 2.00506 2.03008 2.09315 2.09082 1.99852 2.02739 2.02054 2.11970 1.99655 2.11740 2.01081 1.99405 2.03689 2.07684 2.04773 2.06516 1.99747 2.06593 2.05103 2.06733 2.05452 1.99543 2.05044 2.06344 2.05418 2.07302 1.99399 2.10426 2.11086 2.06798 2.05035 2.13643 2.09627 2.12262 2.06808 2.09249 2.09298 2.08555 2.10458 2.08089 2.09750 2.10479 2.10560 2.07857 2.09901 2.17574 2.08594 2.02135 2.36194 2.11481 1.80603 1.94729 2.03967 2.29577 1.87708 2.14941 2.25669 1.84211 1.93018 1.88196 1.94834 1.90314 1.95362 1.91739 1.89673 1.91287 1.91335 1.90997 1.91346 2.80442 -0.35483 -0.10589 3.01804 0.02894 -3.09345 2.93552 -0.18687 0.00855 -3.13198 -0.01124 3.12604 3.12918 -0.01673 1.09577 -3.09412 -1.00338 -2.04458 0.04872 2.13947 -0.00259 -3.11530 -3.12956 1.92301 -0.59465 -1.89416 -3.12478 0.64075 0.65055 -0.58007 -3.09772 -0.01021 -2.51837 2.48784 -0.02031 -0.03962 2.47264 -2.57144 -0.05919 2.48657 -0.02705 -0.03876 -2.55238 0.03101 -2.47480 2.54117 0.03536 0.06312 -2.44793 2.59159 0.08054 -1.24175 1.91448 -2.48208 0.67415 1.26723 -1.85972 -2.52227 0.00548 -0.00056 2.52719 -0.01081 -3.13517 3.11650 -0.00787 3.13548 -0.00672 0.00823 -3.13397 -3.12107 0.03371 0.00241 -3.12599 -0.00302 3.13951 3.13919 -0.00147 0.00295 -3.13965 3.13121 -0.01139 -0.00270 3.13992 3.13795 -0.00262 2.78403 -0.32112 -0.37571 2.80233 -3.11339 -0.00622 -0.00387 3.10331 3.12399 -0.01294 0.00874 -3.12818 -2.07108 2.16673 0.02780 1.10639 -0.93899 -3.07792 0.00000 0.00000 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0.00000 0.00008 0.00008 0.00007 0.00009 0.00009 0.00008 0.00008 0.00008 0.00007 0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00005 0.00005 0.00007 0.00006 0.00006 0.00006 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00010 0.00006 0.00012 0.00008 -0.00004 -0.00003 -0.00000 0.00001 0.00003 0.00006 -0.00001 0.00003 0.00011 0.00010 0.00010 0.00010 0.00009 0.00009 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00003 -0.00004 0.00003 0.00002 -0.00001 -0.00002 -0.00007 -0.00009 -0.00002 -0.00007 0.00001 -0.00002 0.00007 0.00004 -0.00060 -0.00060 -0.00058 -0.00066 -0.00066 -0.00065 0.00001 0.00000 0.00008 0.00008 0.00007 0.00009 0.00009 0.00008 0.00008 0.00008 0.00007 0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00005 0.00005 0.00007 0.00006 0.00006 0.00006 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00010 0.00006 0.00012 0.00008 -0.00004 -0.00003 -0.00000 0.00001 0.00003 0.00006 -0.00001 0.00003 0.00011 0.00010 0.00010 0.00010 0.00009 0.00009 2.63004 2.59173 2.31376 2.66803 2.58738 1.90736 2.53949 2.55353 2.74926 2.51722 2.82714 2.88533 2.84827 2.05221 2.85345 2.85348 2.05094 2.85525 2.83047 2.05595 2.04916 2.04758 2.85675 2.04806 2.04951 2.04946 2.04767 2.67129 2.63609 2.64668 2.63249 2.04859 2.63063 2.03794 2.63011 2.04831 2.04889 2.81561 2.68697 2.61691 2.81055 2.03620 2.05990 2.06134 2.05790 2.06056 2.23174 1.99844 2.03153 1.95827 2.08958 2.23534 1.83606 2.10925 2.10428 1.99027 2.00505 2.03008 2.09315 2.09082 1.99853 2.02739 2.02054 2.11969 1.99656 2.11738 2.01083 1.99405 2.03689 2.07683 2.04772 2.06516 1.99748 2.06593 2.05102 2.06734 2.05451 1.99543 2.05044 2.06344 2.05417 2.07302 1.99400 2.10427 2.11085 2.06798 2.05036 2.13642 2.09627 2.12262 2.06808 2.09249 2.09298 2.08556 2.10457 2.08088 2.09750 2.10480 2.10560 2.07856 2.09902 2.17574 2.08594 2.02135 2.36194 2.11481 1.80602 1.94728 2.03968 2.29575 1.87708 2.14942 2.25667 1.84211 1.93018 1.88196 1.94834 1.90314 1.95362 1.91738 1.89675 1.91288 1.91335 1.90996 1.91346 2.80439 -0.35486 -0.10586 3.01807 0.02894 -3.09347 2.93545 -0.18696 0.00853 -3.13205 -0.01122 3.12602 3.12926 -0.01669 1.09517 -3.09472 -1.00396 -2.04523 0.04806 2.13882 -0.00258 -3.11530 -3.12948 1.92308 -0.59458 -1.89408 -3.12470 0.64083 0.65063 -0.57999 -3.09765 -0.01019 -2.51835 2.48786 -0.02030 -0.03965 2.47263 -2.57146 -0.05919 2.48656 -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 3.13918 -0.00148 0.00296 -3.13964 3.13122 -0.01138 -0.00270 3.13991 3.13796 -0.00261 2.78413 -0.32106 -0.37559 2.80240 -3.11344 -0.00625 -0.00387 3.10332 3.12401 -0.01288 0.00873 -3.12815 -2.07097 2.16683 0.02790 1.10649 -0.93890 -3.07783 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001271 0.000159 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.340284e-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 1.3918 1.3715 1.2244 1.4119 1.3692 1.0093 1.3438 1.3513 1.4548 1.3321 1.4961 1.5268 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 1.49 1.4219 1.3848 1.4873 1.0775 1.0901 1.0908 1.089 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 127.8699 114.5023 116.3978 112.201 119.7229 128.0761 105.1979 120.8506 120.5658 114.0343 114.8814 116.3151 119.9286 119.7952 114.507 116.161 115.7681 121.4499 114.3936 121.318 115.2112 114.2505 116.705 118.9941 117.3265 118.3252 114.4465 118.369 117.5151 118.4495 117.7152 114.3297 117.4816 118.2266 117.6957 118.7755 114.2473 120.5652 120.9431 118.4865 117.4765 122.4083 120.1075 121.617 118.4924 119.8906 119.919 119.4934 120.5833 119.2261 120.1781 120.5958 120.6422 119.0931 120.2647 124.6605 119.5158 115.8147 135.3292 121.1696 103.4777 111.5713 116.8644 131.5378 107.5485 123.1522 129.2988 105.5451 110.591 107.8286 111.6315 109.0418 111.9344 109.8586 108.6748 109.5992 109.6268 109.4333 109.6333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 160.6816 -20.33 -6.0671 172.9212 1.6583 -177.2415 168.1928 -10.707 0.4896 -179.4495 -0.6438 179.1088 179.289 -0.9583 62.7828 -177.28 -57.4892 -117.1456 2.7917 122.5824 -0.1483 -178.4938 -179.3106 110.1801 -34.0707 -108.5275 -179.0368 36.7124 37.2739 -33.2354 -177.4862 -0.5852 -144.2918 142.5428 -1.1638 -2.2702 141.6716 -147.3328 -3.3911 142.4699 -1.5498 -2.221 -146.2407 1.7767 -141.7955 145.5981 2.0258 3.6166 -140.2559 148.487 4.6145 -71.1471 109.6918 -142.213 38.6259 72.6071 -106.5541 -144.5153 0.3143 -0.0324 144.7972 -0.6194 -179.6321 178.562 -0.4507 179.6499 -0.385 0.4717 -179.5632 -178.8242 1.9316 0.1383 -179.1059 -0.1732 179.8805 179.8622 -0.0841 0.1693 -179.8886 179.4051 -0.6528 -0.1546 179.904 179.7916 -0.1498 159.5131 -18.3985 -21.5268 160.5615 -178.3843 -0.3563 -0.2216 177.8063 178.9912 -0.7412 0.5008 -179.2316 -118.6644 124.1443 1.5926 63.3914 -53.7999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 642 A 642 1016 666 87 87 2137.2174444457 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 -0.0478732124 0.000000 2.200238 0.000000 4.867399 4.586836 0.000000 3.082108 3.237745 2.297953 0.000000 4.350730 4.358764 4.137432 4.609352 0.000000 3.353256 3.386887 4.576019 4.397019 1.343837 0.000000 3.181225 4.876697 5.224165 3.265652 6.340524 5.835626 0.000000 4.025389 5.641538 4.754632 3.350898 6.125520 5.930973 1.496057 0.000000 3.292115 4.379178 5.021900 2.826946 6.736408 6.167701 1.526847 2.629103 0.000000 4.204125 5.670226 6.259554 4.187016 7.751734 7.175351 1.507241 2.608321 1.510933 0.000000 4.729428 6.580924 5.637291 4.567533 6.284992 6.185692 2.602379 1.509982 4.007063 3.683982 0.000000 3.920611 5.498021 4.208188 3.356774 4.942181 4.947946 2.600638 1.509996 3.714479 3.984901 1.511725 0.000000 4.193476 4.738792 4.291159 2.415209 6.916308 6.563720 2.638402 3.075554 1.497821 2.622796 4.585349 4.057873 0.000000 4.120506 4.267980 2.934337 1.411860 5.981901 5.808525 3.351634 3.423431 2.528849 3.826622 4.845745 3.907576 1.413589 0.000000 5.532894 5.974900 5.258127 3.687485 8.251237 7.943327 3.639892 3.973361 2.517552 3.112446 5.432044 5.130796 1.394960 2.413534 0.000000 5.420832 5.231772 2.896879 2.464647 6.654771 6.680799 4.651516 4.494907 3.812908 4.997552 5.853028 4.889453 2.438451 1.400560 2.781525 0.000000 6.560042 6.700473 5.246205 4.211080 8.755589 8.605024 4.863243 4.927990 3.806427 4.472660 6.347292 5.915213 2.433922 2.800048 1.393056 2.418658 0.000000 6.502841 6.372813 4.220230 3.726091 8.037589 8.040677 5.267012 5.137231 4.301826 5.249990 6.522354 5.801781 2.804028 2.417505 2.402289 1.392071 1.391791 0.000000 3.643099 3.529252 1.224388 1.369186 3.625018 3.748880 4.307110 4.074307 4.140554 5.416499 5.005167 3.568928 3.706214 2.498272 4.890486 3.031090 5.190032 4.413068 0.000000 3.179980 3.126323 2.348748 2.423087 2.207271 2.277909 4.717464 4.582643 4.822614 6.007866 5.202442 3.743774 4.791122 3.788010 6.097352 4.496864 6.566520 5.875220 1.489957 0.000000 2.367479 2.365768 3.710394 3.133665 2.125754 1.332059 4.788612 4.995379 4.939278 6.057542 5.523267 4.238638 5.273709 4.536233 6.648161 5.469934 7.320719 6.805391 2.693509 1.421889 0.000000 4.319228 4.283814 2.835295 3.678848 1.351276 2.236994 5.802127 5.428222 6.092389 7.179196 5.759300 4.295474 6.028161 4.960551 7.294228 5.483827 7.665112 6.859397 2.504690 1.384805 2.203926 0.000000 1.391755 1.371486 4.626307 3.331403 3.526313 2.403513 4.438449 5.084896 4.390351 5.487051 5.762011 4.709409 4.990427 4.569021 6.341164 5.679274 7.184779 6.892334 3.468351 2.653002 1.487281 3.675152 0.000000 5.647804 5.675178 5.328551 6.034589 1.454844 2.420979 7.620822 7.309547 8.129864 9.069448 7.255652 6.001574 8.333014 7.387304 9.659984 7.996458 10.137544 9.375732 4.985765 3.631343 3.510829 2.523348 4.806630 0.000000 2.546450 4.541351 5.586137 3.631048 5.952458 5.295772 1.085985 2.177378 2.214930 2.214134 2.806410 2.784899 3.499794 4.056696 4.601132 5.422699 5.840431 6.173016 4.535196 4.601123 4.373158 5.641213 3.891726 7.175562 0.000000 4.832222 6.191609 4.686180 3.483127 6.746193 6.667939 2.182457 1.085313 2.827992 2.821978 2.214278 2.209724 2.786104 3.157433 3.392085 3.980419 4.171608 4.414448 4.232120 5.038286 5.664385 5.876818 5.814029 7.948117 3.101807 0.000000 2.767083 3.654714 5.301226 3.005111 6.623890 5.877287 2.210664 3.496299 1.087960 2.206123 4.764912 4.364029 2.183057 2.972869 3.190244 4.269036 4.423668 4.847946 4.299202 4.788316 4.645818 6.126126 3.812840 8.030871 2.433186 3.850014 0.000000 5.182485 6.574886 6.562833 4.682464 8.442019 7.989079 2.217345 2.774151 2.227785 1.084368 3.799403 4.276005 2.806029 4.064216 2.869939 5.026782 4.119850 5.041464 5.879520 6.636599 6.863159 7.753429 6.425468 9.746385 3.099044 2.615309 3.102463 0.000000 4.412469 5.932006 7.159252 4.989926 8.303365 7.586030 2.242555 3.503597 2.238421 1.083532 4.360463 4.783425 3.504859 4.728015 3.918561 5.930741 5.304906 6.161003 6.230722 6.676104 6.518666 7.868611 5.744973 9.599484 2.514650 3.850822 2.489875 1.822741 0.000000 5.790875 7.576462 6.125324 5.316256 7.005141 7.053354 3.497418 2.238257 4.807000 4.365433 1.083785 2.240737 5.194746 5.442412 5.855679 6.275784 6.637839 6.818490 5.672532 5.972836 6.436981 6.403053 6.782855 7.887222 3.838173 2.503812 5.666159 4.231645 5.077601 0.000000 4.631045 6.676822 6.396451 5.146940 6.479935 6.222617 2.777842 2.229224 4.299281 3.799919 1.084553 2.233070 5.166159 5.541913 6.058316 6.671888 7.105806 7.366149 5.627061 5.607089 5.663328 6.166957 5.742986 7.389434 2.613430 3.103213 4.898020 4.077599 4.226185 1.821912 0.000000 3.127161 4.771681 4.178166 3.239316 4.105652 3.968117 2.774515 2.228834 3.835739 4.275739 2.232827 1.084527 4.368570 4.125399 5.602990 5.220574 6.454060 6.281062 3.336555 3.111769 3.341401 3.673445 3.821385 5.185399 2.574123 3.097512 4.228971 4.799868 4.929778 3.119581 2.520188 0.000000 4.660019 5.942419 3.712759 3.472771 4.864944 5.149685 3.492160 2.236505 4.388579 4.786669 2.244221 1.083581 4.388204 3.967138 5.373228 4.679059 5.922131 5.609777 3.376409 3.696913 4.503679 4.023956 5.234665 5.848592 3.809371 2.494642 5.088250 4.935610 5.679969 2.549642 3.123183 1.820872 0.000000 5.934513 6.562553 6.271107 4.548898 9.026977 8.626151 3.760438 4.270884 2.702729 2.809854 5.641638 5.606798 2.136329 3.392331 1.084065 3.865575 2.149644 3.386551 5.815470 6.923286 7.341046 8.146600 6.887004 10.434778 4.701978 3.742083 3.345369 2.403850 3.433384 6.040461 6.149842 6.096035 5.980718 0.000000 5.746823 5.320072 2.247540 2.700325 6.256010 6.447136 5.383651 5.097920 4.674413 5.917432 6.335226 5.198378 3.412441 2.147512 3.859907 1.078434 3.397406 2.151402 2.756836 4.213758 5.337937 5.019062 5.770328 7.524083 6.056881 4.648208 5.048923 5.998444 6.853735 6.736509 7.181139 5.450436 4.820694 4.943953 0.000000 7.569718 7.708012 6.251310 5.294835 9.833850 9.687893 5.713121 5.774494 4.669485 5.123712 7.140663 6.843136 3.411749 3.883955 2.152573 3.402680 1.083919 2.155838 6.258507 7.646779 8.400994 8.729265 8.228628 11.209558 6.717123 4.947938 5.281894 4.617979 5.877258 7.338385 7.895156 7.442599 6.839090 2.478173 4.296348 0.000000 2.136166 2.775587 3.152083 1.009332 4.522698 4.061050 2.630804 3.040134 2.337840 3.653167 4.198204 3.108904 2.507835 2.047953 3.894834 3.325519 4.698182 4.462839 2.030336 2.513609 2.774367 3.840487 2.660456 5.956881 2.781764 3.449764 2.343348 4.337198 4.328055 5.087499 4.591401 2.794308 3.526625 4.574402 3.686771 5.761282 0.000000 7.483662 7.196903 4.659900 4.600793 8.670229 8.780421 6.322708 6.092869 5.386027 6.307903 7.418259 6.668166 3.888223 3.394756 3.389380 2.140366 2.152605 1.084227 5.083255 6.566203 7.589056 7.435917 7.771202 9.955049 7.231557 5.311727 5.912972 6.036418 7.219792 7.629140 8.312141 7.174486 6.351121 4.288808 2.468048 2.489931 5.418489 0.000000 5.289372 5.237963 2.745205 4.175403 2.139968 3.255863 6.395902 5.806646 6.701368 7.761544 6.077298 4.614702 6.458015 5.295252 7.628410 5.590669 7.842608 6.921579 2.872513 2.229093 3.265964 1.077511 4.719350 2.848189 6.359619 6.113057 6.860174 8.219620 8.537960 6.565737 6.608180 4.195081 4.093649 8.535034 4.989184 8.871380 4.525110 7.375367 0.000000 2.013497 2.011143 5.631953 4.418575 3.813236 2.502860 5.183650 5.902532 5.230204 6.191751 6.423408 5.481123 5.974401 5.639602 7.309165 6.761752 8.207558 7.959710 4.503524 3.514776 2.147420 4.300764 1.090052 4.877198 4.470296 6.716878 4.561845 7.187548 6.299224 7.465986 6.246693 4.507391 6.066972 7.780200 6.845326 9.236295 3.707531 8.842831 5.376407 0.000000 5.749616 6.127228 6.012824 6.491434 2.093953 2.743678 7.620594 7.294168 8.306583 9.095450 7.036617 5.938843 8.664395 7.847117 10.010655 8.573669 10.593055 9.933057 5.565954 4.188644 3.903730 3.201371 5.075188 1.090817 7.079410 8.023523 8.230240 9.783422 9.566007 7.651863 7.044049 5.086629 5.879801 10.711620 8.196822 11.663385 6.286005 10.575642 3.566419 5.027167 0.000000 6.387562 6.381066 5.222060 6.308061 2.077754 3.306287 8.063884 7.575821 8.573961 9.523056 7.496694 6.208860 8.623109 7.581654 9.892181 8.033227 10.247222 9.389958 5.124950 3.960145 4.196221 2.637566 5.600645 1.088994 7.735318 8.105282 8.580611 10.108993 10.144163 8.008924 7.751312 5.537129 5.866763 10.722622 7.460742 11.297855 6.382530 9.877312 2.521123 5.805885 1.781515 0.000000 6.057332 5.777855 5.937813 6.615139 2.090405 2.704284 8.344436 8.167119 8.739650 9.749489 8.196151 6.930113 8.951654 7.986706 10.286766 8.575587 10.754518 9.966706 5.584156 4.203112 3.887343 3.225980 5.032084 1.090399 7.853165 8.817464 8.524718 10.484432 10.224272 8.881015 8.288141 6.063692 6.827151 11.068333 8.068204 11.830706 6.523704 10.526703 3.605655 4.946985 1.780539 1.781245 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:-.944,1.4994,1.74;-1.4125,-.3406,2.8517;-.5869,-2.3859,-1.1701;.3835,-.8171,.2002;-4.1424,-.364,-.5463;-3.8534,.2918,.5905;1.6326,2.1941,.0084;1.4835,1.8852,-1.4478;2.2394,1.1726,.9673;2.996,2.4296,.6062;.8949,2.9168,-2.3803;.1076,1.6739,-2.0329;2.693,-.1731,.491;1.7513,-1.154,.1049;4.0494,-.4941,.4343;2.1858,-2.4118,-.3316;4.4865,-1.7437,.0005;3.5475,-2.6969,-.3824;-.6754,-1.4161,-.4279;-2.009,-.7986,-.1829;-2.566,.0398,.8215;-3.075,-1.033,-1.0352;-1.978,.6233,2.0567;-5.4859,-.2911,-1.0997;.8178,2.7811,.4217;2.2718,1.2628,-1.8591;1.7944,1.1686,1.9601;3.845,2.3255,-.0603;3.1121,3.1954,1.364;1.308,3.004,-3.3785;.5706,3.8567,-1.9472;-.7417,1.7847,-1.3676;-.0159,.9066,-2.788;4.7714,.2556,.7372;1.4594,-3.1478,-.6376;5.5464,-1.9676,-.0362;.2017,.0766,.6326;3.8691,-3.6743,-.7242;-3.1134,-1.6292,-1.9319;-2.7168,1.1752,2.6379;-5.7197,.7395,-1.3702;-5.5326,-.9216,-1.9863;-6.2056,-.6443,-.3605; 0.3678477 0.1712967 0.1568471 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 -1136.82207607952 -1136.82207607963 -0.000000000110 -1136.82207608 2 1.132256762046e+03 -6.930242424808e+03 2.523994015448e+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= 6.86D-01 1.21D-01. 129 vectors produced by pass 3 Test12= 4.80D-14 1.00D-09 XBig12= 3.85D-03 8.16D-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= 1.55D-08 7.63D-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= 2.26D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-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. 305.620 -12.539 220.361 19.550 17.384 182.373 422.400 -12.285 343.379 25.537 48.903 291.191 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT119569S 2021-12-24T18:24:01.000 -24.70658 -24.70203 -19.09489 -14.42739 -14.36416 -14.35209 -10.35781 -10.28962 -10.24063 -10.23580 -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 -1.27102 -1.21322 -1.09097 -1.04890 -0.94763 -0.88667 -0.88130 -0.85326 -0.83766 -0.82447 -0.77190 -0.75324 -0.74742 -0.71162 -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 -0.51558 -0.51100 -0.50536 -0.49800 -0.48957 -0.46885 -0.46112 -0.45382 -0.45132 -0.45082 -0.44290 -0.43674 -0.43124 -0.42715 -0.42325 -0.42096 -0.41764 -0.41636 -0.38717 -0.37999 -0.37136 -0.36726 -0.36126 -0.35485 -0.34326 -0.33803 -0.33638 -0.31406 -0.30969 -0.29295 -0.28470 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2.21926 2.22872 2.23598 2.25306 2.26422 2.28500 2.29832 2.32289 2.33157 2.34063 2.36566 2.37242 2.39026 2.39669 2.39961 2.42430 2.42806 2.44235 2.44772 2.45289 2.45843 2.46729 2.47598 2.48422 2.50174 2.50805 2.51511 2.52095 2.54965 2.56604 2.57822 2.59653 2.60775 2.62094 2.63934 2.64942 2.66187 2.66718 2.67879 2.68229 2.70766 2.71024 2.71263 2.73019 2.73185 2.75087 2.75545 2.76937 2.77129 2.77752 2.78604 2.79211 2.79970 2.80402 2.81980 2.82567 2.83515 2.85194 2.85932 2.86551 2.87164 2.87862 2.89318 2.90562 2.92075 2.92705 2.93242 2.93886 2.94200 2.95059 2.95729 2.97163 2.97570 2.98892 2.99526 3.01181 3.01695 3.02760 3.03743 3.04386 3.05852 3.07738 3.10083 3.11127 3.15951 3.17225 3.17721 3.20753 3.22014 3.25210 3.28000 3.31834 3.33453 3.36632 3.37127 3.40165 3.40678 3.43441 3.43907 3.47449 3.50407 3.51306 3.54903 3.57116 3.58154 3.59835 3.61634 3.62909 3.63937 3.67840 3.69072 3.70704 3.72417 3.75554 3.77542 3.78354 3.79766 3.80049 3.83073 3.84826 3.85318 3.88026 3.89764 3.95751 3.96992 4.00109 4.01401 4.02812 4.04811 4.06799 4.07493 4.10292 4.13861 4.14939 4.20550 4.22391 4.29389 4.35591 4.37730 4.43719 4.53813 4.60555 4.65066 4.77976 4.86024 4.89661 4.92090 4.97988 5.13544 5.14215 5.31288 5.42988 5.83155 6.37954 6.40260 6.41419 6.48560 6.59669 6.70212 23.62996 23.67420 23.76715 23.86796 23.89067 23.90051 23.90900 23.91475 23.93270 23.94659 23.97659 23.98044 24.00830 24.01254 24.07714 24.11016 24.11581 24.20251 35.50101 35.57281 35.66871 50.06255 66.76962 66.83063 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 -0.079079 -0.075592 -0.290539 0.087746 0.046342 -0.049654 0.237657 -0.174717 -1.028993 -0.601333 -0.310681 -0.375955 1.035497 0.312699 -0.240363 -0.014766 -0.441508 -0.387614 -0.254719 0.735735 -0.880666 0.030904 -0.118636 -0.257605 0.153616 0.158523 0.199519 0.140162 0.145217 0.142694 0.140080 0.167930 0.163017 0.122331 0.160423 0.120497 0.275825 0.124271 0.149399 0.204005 0.187057 0.155968 0.185306 -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 -0.079079 -0.075592 -0.290539 0.363571 0.046342 -0.049654 0.391274 -0.016194 -0.829474 -0.315954 -0.027908 -0.045008 1.035497 0.312699 -0.118032 0.145657 -0.321011 -0.263343 -0.254719 0.735735 -0.880666 0.180303 0.085369 0.270725 -0.00000 -1.45111290e+00 8.32858770e-01 -4.87218714e-01 3.05620284e+02 -1.25392348e+01 2.20361236e+02 1.95498282e+01 1.73842342e+01 1.82372715e+02 -3.2689 -1.7023 -0.0010 -0.0008 -0.0007 2.7972 17.2101 30.1405 36.4434 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 17.2088 30.1383 36.4381 46.8266 50.9693 54.1909 76.5493 82.7176 95.1330 117.9372 125.0099 161.1244 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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/ CONF5 gas Redundant internal coordinates found in file. 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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:-.944,1.4994,1.74;-1.4125,-.3406,2.8517;-.5869,-2.3859,-1.1701;.3835,-.8171,.2002;-4.1424,-.364,-.5463;-3.8534,.2918,.5905;1.6326,2.1941,.0084;1.4835,1.8852,-1.4478;2.2394,1.1726,.9673;2.996,2.4296,.6062;.8949,2.9168,-2.3803;.1076,1.6739,-2.0329;2.693,-.1731,.491;1.7513,-1.154,.1049;4.0494,-.4941,.4343;2.1858,-2.4118,-.3316;4.4865,-1.7437,.0005;3.5475,-2.6969,-.3824;-.6754,-1.4161,-.4279;-2.009,-.7986,-.1829;-2.566,.0398,.8215;-3.075,-1.033,-1.0352;-1.978,.6233,2.0567;-5.4859,-.2911,-1.0997;.8178,2.7811,.4217;2.2718,1.2628,-1.8591;1.7944,1.1686,1.9601;3.845,2.3255,-.0603;3.1121,3.1954,1.364;1.308,3.004,-3.3785;.5706,3.8567,-1.9472;-.7417,1.7847,-1.3676;-.0159,.9066,-2.788;4.7714,.2556,.7372;1.4594,-3.1478,-.6376;5.5464,-1.9676,-.0362;.2017,.0766,.6326;3.8691,-3.6743,-.7242;-3.1134,-1.6292,-1.9319;-2.7168,1.1752,2.6379;-5.7197,.7395,-1.3702;-5.5326,-.9216,-1.9863;-6.2056,-.6443,-.3605; 0.3678477 0.1712967 0.1568471 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 -1136.82207607945 -1136.82207608 1 1.132256761947e+03 -6.930242422345e+03 2.523994013085e+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. 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1.40352 1.41344 1.42188 1.43609 1.45268 1.46218 1.46704 1.48880 1.49298 1.49526 1.50267 1.51590 1.51992 1.52381 1.52766 1.53047 1.53357 1.53731 1.54737 1.55060 1.55618 1.56960 1.57862 1.58283 1.58975 1.59421 1.60116 1.60669 1.61234 1.61902 1.62452 1.63130 1.63869 1.64783 1.65278 1.65671 1.67156 1.67518 1.67867 1.68472 1.70121 1.70899 1.71757 1.72770 1.73163 1.74132 1.74981 1.75647 1.76508 1.77075 1.77969 1.78533 1.79660 1.80512 1.81656 1.82180 1.82743 1.83889 1.85086 1.85624 1.86298 1.87078 1.88184 1.88833 1.89584 1.90497 1.90875 1.92074 1.92685 1.92740 1.93680 1.94112 1.95423 1.96551 1.97421 1.98955 1.99403 1.99869 2.01018 2.01471 2.02649 2.04534 2.05106 2.05239 2.05528 2.06439 2.07396 2.07694 2.08774 2.09439 2.10438 2.13449 2.13946 2.14967 2.16321 2.16940 2.17842 2.18090 2.20372 2.21803 2.21926 2.22872 2.23598 2.25306 2.26422 2.28500 2.29832 2.32289 2.33157 2.34063 2.36566 2.37242 2.39026 2.39669 2.39961 2.42430 2.42806 2.44235 2.44772 2.45289 2.45843 2.46729 2.47598 2.48422 2.50174 2.50805 2.51511 2.52095 2.54965 2.56604 2.57822 2.59653 2.60775 2.62094 2.63934 2.64942 2.66187 2.66718 2.67879 2.68229 2.70766 2.71024 2.71263 2.73019 2.73185 2.75087 2.75545 2.76937 2.77129 2.77752 2.78604 2.79211 2.79970 2.80402 2.81980 2.82567 2.83515 2.85194 2.85932 2.86551 2.87164 2.87862 2.89318 2.90562 2.92075 2.92705 2.93242 2.93886 2.94200 2.95059 2.95729 2.97163 2.97570 2.98892 2.99526 3.01181 3.01695 3.02760 3.03743 3.04386 3.05852 3.07738 3.10083 3.11127 3.15951 3.17225 3.17721 3.20753 3.22014 3.25210 3.28000 3.31834 3.33453 3.36632 3.37127 3.40165 3.40678 3.43441 3.43907 3.47449 3.50407 3.51306 3.54903 3.57116 3.58154 3.59835 3.61634 3.62909 3.63937 3.67840 3.69072 3.70704 3.72417 3.75554 3.77542 3.78354 3.79766 3.80049 3.83073 3.84826 3.85318 3.88026 3.89764 3.95751 3.96992 4.00109 4.01401 4.02812 4.04811 4.06799 4.07493 4.10292 4.13861 4.14939 4.20550 4.22391 4.29389 4.35591 4.37730 4.43719 4.53813 4.60555 4.65066 4.77976 4.86024 4.89661 4.92090 4.97988 5.13544 5.14215 5.31288 5.42988 5.83155 6.37954 6.40260 6.41419 6.48560 6.59669 6.70212 23.62996 23.67420 23.76715 23.86796 23.89067 23.90051 23.90900 23.91475 23.93270 23.94659 23.97659 23.98044 24.00830 24.01254 24.07714 24.11016 24.11581 24.20251 35.50101 35.57281 35.66871 50.06255 66.76962 66.83063 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 -0.079079 -0.075592 -0.290539 0.087746 0.046342 -0.049654 0.237657 -0.174717 -1.028993 -0.601333 -0.310681 -0.375955 1.035497 0.312699 -0.240363 -0.014766 -0.441508 -0.387614 -0.254719 0.735735 -0.880666 0.030904 -0.118636 -0.257605 0.153616 0.158523 0.199519 0.140162 0.145217 0.142694 0.140080 0.167930 0.163017 0.122331 0.160423 0.120497 0.275825 0.124271 0.149399 0.204005 0.187057 0.155968 0.185306 -0.00000 -3.6884 2.1169 -1.2384 4.4293 -112.2715 -146.1292 -142.1689 2.8218 8.1339 2.6908 21.2517 -12.6060 -8.6457 2.8218 8.1339 2.6908 -152.2426 11.3030 17.8062 -2.4195 -25.3530 -43.0460 -35.0230 14.9689 17.2768 -2.7171 -5592.8716 -2372.3485 -1449.7376 90.1286 240.2503 -55.7516 42.4701 -31.4563 54.6898 -1444.4010 -1291.2321 -655.0582 72.3034 -22.3746 26.0201 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 APULGAR 2021-12-24T00:00:00.000 0 Wavefunction sedaxane_cis/ CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.8220761 RMSD=3.368e-09 Dipole=1.4907595,0.7905729,0.4351959 Quadrupole=15.8803379,-9.2868075,-6.5935304,-2.9167886,5.5279677,-2.087007 PG=C01 [X(C18H19F2N3O1)] 0 0.920335501 1.4219885532 -1.794393226 0 1.297110447 -0.4587265649 -2.8723531669 0 0.4914033611 -2.3803767136 1.2138630142 0 -0.4534995031 -0.8090591505 -0.1713116993 0 4.1016216191 -0.5035621761 0.4640413414 0 3.8103254422 0.1361986595 -0.6812757143 0 -1.5894078417 2.2490849614 -0.0231533739 0 -1.4180294275 1.9683146824 1.4362933866 0 -2.2541713965 1.228617645 -0.9440208314 0 -2.9568857657 2.5201594888 -0.5961257139 0 -0.7716922056 2.9988290501 2.3309077817 0 -0.0375149232 1.7205840939 1.9956662499 0 -2.7445851196 -0.0885004618 -0.4261762983 0 -1.8298809398 -1.0938791153 -0.0378943462 0 -4.1098627467 -0.3587520274 -0.3318663387 0 -2.2990280351 -2.3248177812 0.4377724368 0 -4.5813632161 -1.5813755859 0.1408750768 0 -3.6684536296 -2.5590427771 0.5253801793 0 0.5974544218 -1.4316184402 0.4472228836 0 1.9463365004 -0.868619269 0.1582223479 0 2.5097365381 -0.0741710794 -0.8777320305 0 3.0224722393 -1.1220349829 0.9921274715 0 1.9148133359 0.5019751783 -2.1130975721 0 5.4592417926 -0.4667524523 0.985657564 0 -0.7637935454 2.7965053196 -0.4681880493 0 -2.2184325428 1.3844704025 1.8794466897 0 -1.8324781043 1.1858150038 -1.9460185772 0 -3.793525248 2.4621395372 0.0912760563 0 -3.0628719298 3.2721220917 -1.3690175477 0 -1.1584721886 3.1237857691 3.3355853421 0 -0.4240554526 3.9162727815 1.8686298 0 0.7996428333 1.7853116393 1.3092441665 0 0.0757279144 0.9667625698 2.7657807266 0 -4.8113756963 0.4095849382 -0.6363889177 0 -1.5925290988 -3.0794918861 0.7449305344 0 -5.6474774279 -1.765787853 0.206241578 0 -0.2498003175 0.0673529199 -0.628652389 0 -4.0168796314 -3.5160646876 0.8972102748 0 3.0601429596 -1.6986467773 1.9015937602 0 2.6593324549 1.0132978917 -2.7233879557 0 5.7359221904 0.5605258533 1.2265485814 0 5.5036718661 -1.0781831053 1.8857050439 0 6.1486603866 -0.8626641826 0.2393834963 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=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 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:.9203,1.422,-1.7944;1.2971,-.4587,-2.8724;.4914,-2.3804,1.2139;-.4535,-.8091,-.1713;4.1016,-.5036,.464;3.8103,.1362,-.6813;-1.5894,2.2491,-.0232;-1.418,1.9683,1.4363;-2.2542,1.2286,-.944;-2.9569,2.5202,-.5961;-.7717,2.9988,2.3309;-.0375,1.7206,1.9957;-2.7446,-.0885,-.4262;-1.8299,-1.0939,-.0379;-4.1099,-.3588,-.3319;-2.299,-2.3248,.4378;-4.5814,-1.5814,.1409;-3.6685,-2.559,.5254;.5975,-1.4316,.4472;1.9463,-.8686,.1582;2.5097,-.0742,-.8777;3.0225,-1.122,.9921;1.9148,.502,-2.1131;5.4592,-.4668,.9857;-.7638,2.7965,-.4682;-2.2184,1.3845,1.8794;-1.8325,1.1858,-1.946;-3.7935,2.4621,.0913;-3.0629,3.2721,-1.369;-1.1585,3.1238,3.3356;-.4241,3.9163,1.8686;.7996,1.7853,1.3092;.0757,.9668,2.7658;-4.8114,.4096,-.6364;-1.5925,-3.0795,.7449;-5.6475,-1.7658,.2062;-.2498,.0674,-.6287;-4.0169,-3.5161,.8972;3.0601,-1.6986,1.9016;2.6593,1.0133,-2.7234;5.7359,.5605,1.2265;5.5037,-1.0782,1.8857;6.1487,-.8627,.2394; 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/ CONF5 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 2137.2174444457 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 -0.0478732124 0.000000 2.200238 0.000000 4.867399 4.586836 0.000000 3.082108 3.237745 2.297953 0.000000 4.350730 4.358764 4.137432 4.609352 0.000000 3.353256 3.386887 4.576019 4.397019 1.343837 0.000000 3.181225 4.876697 5.224165 3.265652 6.340524 5.835626 0.000000 4.025389 5.641538 4.754632 3.350898 6.125520 5.930973 1.496057 0.000000 3.292115 4.379178 5.021900 2.826946 6.736408 6.167701 1.526847 2.629103 0.000000 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10.224272 8.881015 8.288141 6.063692 6.827151 11.068333 8.068204 11.830706 6.523704 10.526703 3.605655 4.946985 1.780539 1.781245 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:-.944,1.4994,1.74;-1.4125,-.3406,2.8517;-.5869,-2.3859,-1.1701;.3835,-.8171,.2002;-4.1424,-.364,-.5463;-3.8534,.2918,.5905;1.6326,2.1941,.0084;1.4835,1.8852,-1.4478;2.2394,1.1726,.9673;2.996,2.4296,.6062;.8949,2.9168,-2.3803;.1076,1.6739,-2.0329;2.693,-.1731,.491;1.7513,-1.154,.1049;4.0494,-.4941,.4343;2.1858,-2.4118,-.3316;4.4865,-1.7437,.0005;3.5475,-2.6969,-.3824;-.6754,-1.4161,-.4279;-2.009,-.7986,-.1829;-2.566,.0398,.8215;-3.075,-1.033,-1.0352;-1.978,.6233,2.0567;-5.4859,-.2911,-1.0997;.8178,2.7811,.4217;2.2718,1.2628,-1.8591;1.7944,1.1686,1.9601;3.845,2.3255,-.0603;3.1121,3.1954,1.364;1.308,3.004,-3.3785;.5706,3.8567,-1.9472;-.7417,1.7847,-1.3676;-.0159,.9066,-2.788;4.7714,.2556,.7372;1.4594,-3.1478,-.6376;5.5464,-1.9676,-.0362;.2017,.0766,.6326;3.8691,-3.6743,-.7242;-3.1134,-1.6292,-1.9319;-2.7168,1.1752,2.6379;-5.7197,.7395,-1.3702;-5.5326,-.9216,-1.9863;-6.2056,-.6443,-.3605; 0.3678477 0.1712967 0.1568471 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 -1136.82207607945 -1136.82207607951 -0.000000000061 -1136.82207608 2 1.132256762069e+03 -6.930242423119e+03 2.523994013738e+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 4.3158 287.28 0.2857 0.000 87 88 0.69757 -1136.66347253 2 Singlet-A 4.6061 269.17 0.0141 0.000 83 88 0.12758 84 88 0.13657 85 88 0.39288 86 88 0.48743 87 90 -0.23527 3 Singlet-A 4.6877 264.49 0.0075 0.000 87 89 0.69653 4 Singlet-A 4.7462 261.23 0.0079 0.000 83 88 0.15432 84 88 0.24485 85 88 0.43930 86 88 -0.30222 87 90 0.30561 5 Singlet-A 5.1296 241.70 0.0745 0.000 84 88 0.17212 85 88 -0.20433 86 88 0.38611 86 92 0.15647 87 90 0.47944 6 Singlet-A 5.3384 232.25 0.0026 0.000 86 89 0.58205 87 91 0.36832 7 Singlet-A 5.3428 232.06 0.0058 0.000 86 89 -0.38094 87 91 0.57983 8 Singlet-A 5.5049 225.22 0.0205 0.000 83 88 0.10799 86 90 -0.29885 87 90 0.10540 87 91 -0.11347 87 92 0.59343 9 Singlet-A 5.5137 224.87 0.0172 0.000 84 88 0.59042 85 88 -0.23476 86 92 -0.11371 87 90 -0.18006 87 93 0.16798 10 Singlet-A 5.5978 221.49 0.0076 0.000 84 88 -0.11683 86 90 -0.11259 87 93 0.50963 87 94 -0.40233 87 96 0.14109 PT44621.400S 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2.51511 2.52095 2.54965 2.56604 2.57822 2.59653 2.60775 2.62094 2.63934 2.64942 2.66187 2.66718 2.67879 2.68229 2.70766 2.71024 2.71263 2.73019 2.73185 2.75087 2.75545 2.76937 2.77129 2.77752 2.78604 2.79211 2.79970 2.80402 2.81980 2.82567 2.83515 2.85194 2.85932 2.86551 2.87164 2.87862 2.89318 2.90562 2.92075 2.92705 2.93242 2.93886 2.94200 2.95059 2.95729 2.97163 2.97570 2.98892 2.99526 3.01181 3.01695 3.02760 3.03743 3.04386 3.05852 3.07738 3.10083 3.11127 3.15951 3.17225 3.17721 3.20753 3.22014 3.25210 3.28000 3.31834 3.33453 3.36632 3.37127 3.40165 3.40678 3.43441 3.43907 3.47449 3.50407 3.51306 3.54903 3.57116 3.58154 3.59835 3.61634 3.62909 3.63937 3.67840 3.69072 3.70704 3.72417 3.75554 3.77542 3.78354 3.79766 3.80049 3.83073 3.84826 3.85318 3.88026 3.89764 3.95751 3.96992 4.00109 4.01401 4.02812 4.04811 4.06799 4.07493 4.10292 4.13861 4.14939 4.20550 4.22391 4.29389 4.35591 4.37730 4.43719 4.53813 4.60555 4.65066 4.77976 4.86024 4.89661 4.92090 4.97988 5.13544 5.14215 5.31288 5.42988 5.83155 6.37954 6.40260 6.41419 6.48560 6.59669 6.70212 23.62996 23.67420 23.76715 23.86796 23.89067 23.90051 23.90900 23.91475 23.93270 23.94659 23.97659 23.98044 24.00830 24.01254 24.07714 24.11016 24.11581 24.20251 35.50101 35.57281 35.66871 50.06255 66.76962 66.83063 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 -0.079079 -0.075592 -0.290539 0.087746 0.046342 -0.049654 0.237657 -0.174717 -1.028993 -0.601333 -0.310681 -0.375955 1.035497 0.312699 -0.240363 -0.014766 -0.441508 -0.387614 -0.254719 0.735735 -0.880666 0.030904 -0.118636 -0.257605 0.153616 0.158523 0.199519 0.140162 0.145217 0.142694 0.140080 0.167930 0.163017 0.122331 0.160423 0.120497 0.275825 0.124271 0.149399 0.204005 0.187057 0.155968 0.185306 -0.00000 -3.6884 2.1169 -1.2384 4.4293 -112.2715 -146.1292 -142.1689 2.8218 8.1339 2.6908 21.2517 -12.6060 -8.6457 2.8218 8.1339 2.6908 -152.2426 11.3030 17.8062 -2.4195 -25.3530 -43.0460 -35.0230 14.9689 17.2768 -2.7171 -5592.8716 -2372.3485 -1449.7376 90.1287 240.2503 -55.7516 42.4701 -31.4563 54.6898 -1444.4010 -1291.2321 -655.0582 72.3034 -22.3746 26.0201 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 APULGAR 2021-12-24T00:00:00.000 0 Electronic spectrum sedaxane_cis/CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.8220761 RMSD=4.863e-10 PG=C01 [X(C18H19F2N3O1)] 0 0.920335501 1.4219885532 -1.794393226 0 1.297110447 -0.4587265649 -2.8723531669 0 0.4914033611 -2.3803767136 1.2138630142 0 -0.4534995031 -0.8090591505 -0.1713116993 0 4.1016216191 -0.5035621761 0.4640413414 0 3.8103254422 0.1361986595 -0.6812757143 0 -1.5894078417 2.2490849614 -0.0231533739 0 -1.4180294275 1.9683146824 1.4362933866 0 -2.2541713965 1.228617645 -0.9440208314 0 -2.9568857657 2.5201594888 -0.5961257139 0 -0.7716922056 2.9988290501 2.3309077817 0 -0.0375149232 1.7205840939 1.9956662499 0 -2.7445851196 -0.0885004618 -0.4261762983 0 -1.8298809398 -1.0938791153 -0.0378943462 0 -4.1098627467 -0.3587520274 -0.3318663387 0 -2.2990280351 -2.3248177812 0.4377724368 0 -4.5813632161 -1.5813755859 0.1408750768 0 -3.6684536296 -2.5590427771 0.5253801793 0 0.5974544218 -1.4316184402 0.4472228836 0 1.9463365004 -0.868619269 0.1582223479 0 2.5097365381 -0.0741710794 -0.8777320305 0 3.0224722393 -1.1220349829 0.9921274715 0 1.9148133359 0.5019751783 -2.1130975721 0 5.4592417926 -0.4667524523 0.985657564 0 -0.7637935454 2.7965053196 -0.4681880493 0 -2.2184325428 1.3844704025 1.8794466897 0 -1.8324781043 1.1858150038 -1.9460185772 0 -3.793525248 2.4621395372 0.0912760563 0 -3.0628719298 3.2721220917 -1.3690175477 0 -1.1584721886 3.1237857691 3.3355853421 0 -0.4240554526 3.9162727815 1.8686298 0 0.7996428333 1.7853116393 1.3092441665 0 0.0757279144 0.9667625698 2.7657807266 0 -4.8113756963 0.4095849382 -0.6363889177 0 -1.5925290988 -3.0794918861 0.7449305344 0 -5.6474774279 -1.765787853 0.206241578 0 -0.2498003175 0.0673529199 -0.628652389 0 -4.0168796314 -3.5160646876 0.8972102748 0 3.0601429596 -1.6986467773 1.9015937602 0 2.6593324549 1.0132978917 -2.7233879557 0 5.7359221904 0.5605258533 1.2265485814 0 5.5036718661 -1.0781831053 1.8857050439 0 6.1486603866 -0.8626641826 0.2393834963 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=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 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:.9203,1.422,-1.7944;1.2971,-.4587,-2.8724;.4914,-2.3804,1.2139;-.4535,-.8091,-.1713;4.1016,-.5036,.464;3.8103,.1362,-.6813;-1.5894,2.2491,-.0232;-1.418,1.9683,1.4363;-2.2542,1.2286,-.944;-2.9569,2.5202,-.5961;-.7717,2.9988,2.3309;-.0375,1.7206,1.9957;-2.7446,-.0885,-.4262;-1.8299,-1.0939,-.0379;-4.1099,-.3588,-.3319;-2.299,-2.3248,.4378;-4.5814,-1.5814,.1409;-3.6685,-2.559,.5254;.5975,-1.4316,.4472;1.9463,-.8686,.1582;2.5097,-.0742,-.8777;3.0225,-1.122,.9921;1.9148,.502,-2.1131;5.4592,-.4668,.9857;-.7638,2.7965,-.4682;-2.2184,1.3845,1.8794;-1.8325,1.1858,-1.946;-3.7935,2.4621,.0913;-3.0629,3.2721,-1.369;-1.1585,3.1238,3.3356;-.4241,3.9163,1.8686;.7996,1.7853,1.3092;.0757,.9668,2.7658;-4.8114,.4096,-.6364;-1.5925,-3.0795,.7449;-5.6475,-1.7658,.2062;-.2498,.0674,-.6287;-4.0169,-3.5161,.8972;3.0601,-1.6986,1.9016;2.6593,1.0133,-2.7234;5.7359,.5605,1.2265;5.5037,-1.0782,1.8857;6.1487,-.8627,.2394; 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/ CONF5 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 2137.2174444457 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 -0.0478732124 0.000000 2.200238 0.000000 4.867399 4.586836 0.000000 3.082108 3.237745 2.297953 0.000000 4.350730 4.358764 4.137432 4.609352 0.000000 3.353256 3.386887 4.576019 4.397019 1.343837 0.000000 3.181225 4.876697 5.224165 3.265652 6.340524 5.835626 0.000000 4.025389 5.641538 4.754632 3.350898 6.125520 5.930973 1.496057 0.000000 3.292115 4.379178 5.021900 2.826946 6.736408 6.167701 1.526847 2.629103 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10.484432 10.224272 8.881015 8.288141 6.063692 6.827151 11.068333 8.068204 11.830706 6.523704 10.526703 3.605655 4.946985 1.780539 1.781245 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:-.944,1.4994,1.74;-1.4125,-.3406,2.8517;-.5869,-2.3859,-1.1701;.3835,-.8171,.2002;-4.1424,-.364,-.5463;-3.8534,.2918,.5905;1.6326,2.1941,.0084;1.4835,1.8852,-1.4478;2.2394,1.1726,.9673;2.996,2.4296,.6062;.8949,2.9168,-2.3803;.1076,1.6739,-2.0329;2.693,-.1731,.491;1.7513,-1.154,.1049;4.0494,-.4941,.4343;2.1858,-2.4118,-.3316;4.4865,-1.7437,.0005;3.5475,-2.6969,-.3824;-.6754,-1.4161,-.4279;-2.009,-.7986,-.1829;-2.566,.0398,.8215;-3.075,-1.033,-1.0352;-1.978,.6233,2.0567;-5.4859,-.2911,-1.0997;.8178,2.7811,.4217;2.2718,1.2628,-1.8591;1.7944,1.1686,1.9601;3.845,2.3255,-.0603;3.1121,3.1954,1.364;1.308,3.004,-3.3785;.5706,3.8567,-1.9472;-.7417,1.7847,-1.3676;-.0159,.9066,-2.788;4.7714,.2556,.7372;1.4594,-3.1478,-.6376;5.5464,-1.9676,-.0362;.2017,.0766,.6326;3.8691,-3.6743,-.7242;-3.1134,-1.6292,-1.9319;-2.7168,1.1752,2.6379;-5.7197,.7395,-1.3702;-5.5326,-.9216,-1.9863;-6.2056,-.6443,-.3605; 0.3678477 0.1712967 0.1568471 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 -1136.82746218515 -1136.89878499720 -0.071322812050 -1136.89877512577 0.000009871431 -1136.89914770704 -0.000372581272 -1136.89920002986 -0.000052322819 -1136.89920881880 -0.000008788943 -1136.89920982563 -0.000001006824 -1136.89920986722 -0.000000041596 -1136.89920987027 -0.000000003046 -1136.89920987080 -0.000000000530 -1136.89920987085 -0.000000000053 -1136.89920987 11 1.131897307934e+03 -6.930306654869e+03 2.524340565831e+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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0.94921 0.96342 0.96758 0.97281 0.98364 0.98642 0.99079 0.99702 1.00708 1.01017 1.01414 1.01831 1.01949 1.02513 1.03043 1.03793 1.04366 1.05115 1.05388 1.05692 1.07133 1.07633 1.07998 1.08943 1.09069 1.09657 1.09845 1.10149 1.11337 1.11769 1.12163 1.12302 1.13028 1.13590 1.13943 1.14172 1.14612 1.14977 1.15768 1.16337 1.16412 1.17211 1.17894 1.18246 1.18825 1.19488 1.19885 1.20211 1.20800 1.21153 1.21368 1.21549 1.22179 1.22947 1.23195 1.23325 1.23732 1.24387 1.24511 1.24796 1.25386 1.25708 1.26181 1.26497 1.26652 1.27347 1.27670 1.28145 1.28846 1.29130 1.29422 1.29998 1.30126 1.30645 1.31489 1.31863 1.32567 1.32830 1.33059 1.33856 1.34148 1.34488 1.34751 1.34984 1.35559 1.36249 1.36506 1.36642 1.37249 1.37416 1.38170 1.38774 1.38908 1.39157 1.40014 1.40120 1.40774 1.41070 1.41590 1.41940 1.42193 1.42899 1.43464 1.44132 1.44602 1.45049 1.45526 1.45665 1.46012 1.46556 1.47155 1.47514 1.47793 1.48563 1.48827 1.49152 1.49511 1.50044 1.50519 1.51426 1.51720 1.52286 1.53170 1.53588 1.54059 1.54956 1.55142 1.55750 1.56615 1.57195 1.57557 1.58051 1.59035 1.59188 1.59476 1.60007 1.60679 1.61029 1.61542 1.62241 1.62908 1.63809 1.64208 1.65342 1.66128 1.66326 1.67487 1.68058 1.68441 1.68966 1.69204 1.69809 1.71233 1.73028 1.73469 1.74367 1.74853 1.75588 1.76298 1.77074 1.77484 1.78550 1.79568 1.79816 1.80989 1.81788 1.82079 1.82186 1.83009 1.84337 1.85232 1.85463 1.86985 1.87615 1.88394 1.89231 1.90350 1.90436 1.91875 1.92336 1.93493 1.93728 1.94956 1.95208 1.96479 1.97418 1.97649 1.98429 1.99473 1.99861 2.01374 2.01752 2.02660 2.02992 2.04058 2.06110 2.06482 2.07498 2.07785 2.08400 2.08768 2.09823 2.10020 2.11378 2.12199 2.12331 2.13713 2.14621 2.15418 2.16578 2.18047 2.19525 2.19748 2.20569 2.22125 2.22964 2.23303 2.24012 2.24637 2.25147 2.25846 2.27119 2.27860 2.29139 2.29911 2.30327 2.31786 2.32022 2.32786 2.33144 2.35387 2.35793 2.36918 2.37352 2.37718 2.39827 2.40582 2.42360 2.42836 2.43984 2.45175 2.45508 2.47733 2.48109 2.49139 2.50284 2.52277 2.53176 2.53528 2.53642 2.55924 2.56365 2.57984 2.59037 2.59729 2.61620 2.64127 2.66015 2.67547 2.68571 2.70033 2.70974 2.71600 2.72359 2.72503 2.73602 2.75604 2.77143 2.77317 2.77777 2.79957 2.80942 2.81260 2.81553 2.82687 2.83140 2.83396 2.84400 2.85954 2.86250 2.88145 2.88570 2.88774 2.89309 2.90683 2.90865 2.91366 2.92238 2.92723 2.93107 2.93914 2.94220 2.94791 2.96142 2.96317 2.97639 2.97713 2.98463 2.99193 3.00165 3.00823 3.01158 3.02013 3.02403 3.03272 3.03780 3.03981 3.06374 3.06467 3.07048 3.07971 3.08639 3.09370 3.10263 3.10537 3.11780 3.12487 3.13212 3.13978 3.15162 3.15726 3.16202 3.17912 3.18358 3.19084 3.19627 3.19833 3.20227 3.21179 3.22165 3.22598 3.23296 3.24775 3.25221 3.25743 3.26662 3.26973 3.27701 3.27984 3.28617 3.29274 3.29691 3.30599 3.31371 3.32574 3.33504 3.34564 3.34857 3.35325 3.36871 3.37509 3.38218 3.38378 3.39883 3.41008 3.41601 3.42142 3.42718 3.43105 3.43935 3.44011 3.45073 3.46034 3.46892 3.47335 3.48280 3.49397 3.50733 3.51001 3.52081 3.52511 3.52973 3.54235 3.54880 3.55372 3.56447 3.57156 3.58230 3.58579 3.59844 3.60084 3.60980 3.62137 3.62306 3.63310 3.64211 3.66092 3.66528 3.67338 3.67980 3.69144 3.70482 3.71191 3.72096 3.72675 3.72966 3.73913 3.76340 3.76948 3.77927 3.79183 3.79718 3.80709 3.81944 3.81985 3.82321 3.82929 3.84349 3.86184 3.87726 3.88692 3.90528 3.91264 3.92964 3.94125 3.95241 3.95463 3.96948 3.97020 3.98389 3.99371 4.00321 4.01125 4.02119 4.03043 4.04175 4.05372 4.06619 4.07778 4.08252 4.09314 4.10676 4.11449 4.12570 4.13690 4.15372 4.16454 4.17148 4.17792 4.19185 4.19495 4.21324 4.22136 4.22625 4.22903 4.24200 4.24869 4.26190 4.26586 4.27593 4.28544 4.29245 4.30244 4.31065 4.32594 4.32868 4.34163 4.34859 4.35777 4.36589 4.37451 4.38584 4.39228 4.40341 4.41393 4.41603 4.42199 4.42572 4.44066 4.44983 4.46003 4.46423 4.47009 4.47835 4.48602 4.49406 4.49561 4.50690 4.51704 4.52699 4.52986 4.53476 4.54838 4.55637 4.57068 4.57590 4.58104 4.59656 4.61155 4.61465 4.62027 4.65475 4.66358 4.67531 4.67785 4.69159 4.71241 4.71340 4.72176 4.73325 4.73939 4.75218 4.75795 4.76781 4.77488 4.79045 4.80584 4.81323 4.82674 4.84000 4.84799 4.85811 4.87077 4.87177 4.88761 4.90240 4.92412 4.93019 4.94090 4.95301 4.96535 4.97590 4.97669 4.99781 5.00705 5.06739 5.07730 5.09079 5.10995 5.14968 5.16721 5.18614 5.18862 5.20275 5.22697 5.24148 5.26275 5.26448 5.28902 5.33852 5.35100 5.38659 5.39762 5.41668 5.42789 5.44524 5.45964 5.48331 5.55508 5.59841 5.62958 5.65333 5.66739 5.68393 5.72097 5.73018 5.73959 5.74525 5.75814 5.76811 5.78477 5.80529 5.80899 5.82133 5.83304 5.87206 5.89608 5.94990 5.99108 5.99969 6.05722 6.12767 6.19314 6.20743 6.28053 6.33718 6.40716 6.46148 6.52413 6.53042 6.57625 6.60892 6.62043 6.62602 6.63344 6.63959 6.64640 6.68846 6.71517 6.73744 6.75515 6.78544 6.84792 6.87760 6.90084 6.91342 6.94407 7.03457 7.10663 7.11009 7.14941 7.17128 7.18884 7.19358 7.20393 7.20588 7.21994 7.23743 7.27674 7.29676 7.30925 7.31055 7.32273 7.33492 7.34113 7.34365 7.36036 7.37458 7.38075 7.38844 7.40435 7.41784 7.42977 7.43291 7.46034 7.46895 7.47043 7.47457 7.48721 7.49368 7.55997 7.56119 7.57238 7.57981 7.59036 7.59987 7.61868 7.64223 7.65378 7.66318 7.68210 7.68517 7.70051 7.71131 7.73014 7.74182 7.75051 7.77430 7.81061 7.81927 7.87223 7.88344 7.89343 7.90805 7.92940 7.93444 7.93916 7.95322 7.96675 7.98374 7.99861 8.00731 8.01495 8.04453 8.05146 8.06964 8.08556 8.09807 8.13614 8.16538 8.20608 8.22467 8.29246 8.29974 8.34791 8.35327 8.35905 8.40672 8.45001 8.46588 8.49887 8.51029 8.53542 8.54721 8.64528 8.71193 8.84947 8.93000 8.94393 8.99979 9.08010 9.39828 10.15713 10.44563 10.47474 10.50310 10.56920 10.66874 10.76751 10.79343 10.87474 10.95582 11.01992 11.26838 11.42353 11.45089 12.18439 14.44386 14.52444 14.70420 14.88059 15.13644 19.32657 19.34541 19.37864 19.39719 19.41839 19.43313 19.46062 19.47593 19.69485 19.79731 24.14526 24.35570 24.36521 24.38759 24.45588 24.61874 24.66307 24.66934 24.69349 24.81401 24.97054 25.01473 25.16195 25.23828 25.37019 25.42387 25.47399 25.79643 36.12594 36.18620 36.23605 50.49244 67.01835 67.02784 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 -0.430463 -0.406929 -0.764751 -0.664661 -0.464770 -0.636020 0.067966 0.005612 -0.394070 -0.437395 -0.312260 -0.490979 0.722155 0.216585 -0.238292 -0.035551 -0.354854 -0.211308 0.691785 0.072251 -0.020008 0.094269 0.974856 -0.057610 0.120823 0.126128 0.150169 0.154193 0.146651 0.146221 0.140000 0.190729 0.153304 0.134687 0.164925 0.131559 0.355245 0.129644 0.205542 0.171507 0.149082 0.153381 0.150651 -0.00000 -3.5971 2.1130 -1.1577 4.3294 -113.0235 -145.7042 -141.6549 2.9573 8.0181 2.3804 20.4374 -12.2433 -8.1940 2.9573 8.0181 2.3804 -151.4475 11.6814 18.9533 -3.2759 -24.3823 -41.7393 -34.4245 14.2163 17.4367 -2.5793 -5623.3730 -2370.6230 -1446.1001 92.3819 233.1252 -51.4595 40.9723 -31.0442 52.9364 -1444.9934 -1290.8110 -653.1349 69.5564 -22.2375 25.4276 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 APULGAR 2021-12-24T00:00:00.000 0 Single Point sedaxane_cis/ CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.8992099 RMSD=5.817e-09 Dipole=1.4540948,0.7896235,0.4042842 Quadrupole=15.2657385,-9.0002797,-6.2654588,-2.9818751,5.473498,-1.8505709 PG=C01 [X(C18H19F2N3O1)] 0 0.920335501 1.4219885532 -1.794393226 0 1.297110447 -0.4587265649 -2.8723531669 0 0.4914033611 -2.3803767136 1.2138630142 0 -0.4534995031 -0.8090591505 -0.1713116993 0 4.1016216191 -0.5035621761 0.4640413414 0 3.8103254422 0.1361986595 -0.6812757143 0 -1.5894078417 2.2490849614 -0.0231533739 0 -1.4180294275 1.9683146824 1.4362933866 0 -2.2541713965 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0.0757279144 0.9667625698 2.7657807266 0 -4.8113756963 0.4095849382 -0.6363889177 0 -1.5925290988 -3.0794918861 0.7449305344 0 -5.6474774279 -1.765787853 0.206241578 0 -0.2498003175 0.0673529199 -0.628652389 0 -4.0168796314 -3.5160646876 0.8972102748 0 3.0601429596 -1.6986467773 1.9015937602 0 2.6593324549 1.0132978917 -2.7233879557 0 5.7359221904 0.5605258533 1.2265485814 0 5.5036718661 -1.0781831053 1.8857050439 0 6.1486603866 -0.8626641826 0.2393834963