Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 41 41 101 102 425 (5D, 7F) def2SVP 117 117 C1[X(C9H17BF9NO3P)] C1[X(C9H17BF9NO3P)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 382.8715897999998 0 2 AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;28,32,33,29/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);(2,3)/CRV:7.4,20.4;1.3/rA:41nP4OOOCHHCHHCHHCCCFFFFFFFFFB4HC3NHHCCHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s26;;s28;s28;s28;s29;s29;s32;s32;s32;s33;s33;s33;s26;s26;/rC:-.5218,-.7903,.9736;.8505,-1.5617,.6268;-1.4371,-1.3055,-.2776;-.2911,.7246,.4489;-2.827,-1.4812,-.1848;-3.1164,-2.2655,-.8962;-3.1365,-1.7811,.8309;1.4468,-1.5118,-.6505;1.209,-2.4199,-1.223;1.1283,-.627,-1.2213;.6482,1.5711,1.0695;.178,2.1617,1.8697;1.501,1.0103,1.4826;1.1815,2.5197,.0127;-3.5748,-.2083,-.5459;2.9494,-1.4315,-.4626;2.1196,3.2986,.5505;.2252,3.2981,-.4818;1.7306,1.8517,-1.0062;-3.3116,.7701,.3215;-3.2582,.225,-1.7617;-4.8874,-.4485,-.5147;3.2921,-.3572,.2542;3.5391,-1.3399,-1.6544;3.4298,-2.5034,.159;-1.0877,-.9921,2.8077;-1.24,-2.039,2.805;-1.7806,-5.0814,2.8995;-1.2695,-5.6239,1.7263;-2.8667,-5.1657,3.0097;-1.2003,-5.3032,3.801;.1555,-5.5678,1.538;-2.0386,-5.4787,.5147;.6717,-5.7999,2.4808;.4693,-6.306,.783;.5005,-4.5682,1.1966;-1.754,-6.2596,-.2086;-3.1101,-5.5883,.7327;-1.8926,-4.4955,.0249;-.243,-.6569,3.5603;-2.1048,-.4294,3.0108; /usr/local/CompChem/Gaussian/g16/g16 Output=3fos_TMA_add2.log chk=3fos_TMA_add2.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 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=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 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=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 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 coments 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 31 16 16 16 12 1 1 12 1 1 12 1 1 12 12 12 19 19 19 19 19 19 19 19 19 11 1 12 14 1 1 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 11.0093053 1.0078250 12.0000000 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 1 1 0 1 1 0 1 1 0 0 0 1 1 1 1 1 1 1 1 1 3 1 0 2 1 1 0 0 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/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 1 1 1 1 2 3 4 5 5 5 6 8 8 8 11 11 11 14 14 14 15 15 15 16 16 16 26 26 26 28 28 28 29 29 32 32 32 33 33 33 2 3 4 26 8 5 11 6 7 15 39 9 10 16 12 13 14 17 18 19 20 21 22 23 24 25 27 40 41 29 30 31 32 33 34 35 36 37 38 39 1.6121 1.6336 1.6197 1.93 1.4105 1.404 1.4086 1.0977 1.1034 1.5199 2.7054 1.0995 1.1 1.5164 1.1001 1.101 1.5169 1.3327 1.3286 1.3364 1.3338 1.3289 1.3348 1.3362 1.3329 1.329 1.0579 1.18 1.18 1.3899 1.095 1.0948 1.4385 1.4424 1.0997 1.1015 1.1112 1.1018 1.0989 1.1081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 3 3 3 6 6 7 5 2 2 2 9 9 10 4 4 4 12 12 13 11 11 11 17 17 18 5 5 5 20 20 21 8 8 8 23 23 24 1 1 1 27 27 40 29 29 30 28 28 32 29 29 29 34 34 35 29 29 29 37 37 38 6 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 6 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 26 26 26 28 28 28 29 29 29 32 32 32 32 32 32 33 33 33 33 33 33 39 3 4 26 4 26 26 8 5 11 6 7 15 7 15 15 39 9 10 16 10 16 16 12 13 14 13 14 14 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 27 40 41 40 41 41 30 31 31 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 33 99.2792 104.8668 113.8322 97.2775 122.0459 116.5781 122.5349 122.9211 120.9558 107.9126 111.8735 111.5071 109.1748 108.3417 107.9559 104.4209 110.5393 112.0806 107.9695 109.3619 108.8222 107.9727 110.9786 112.0621 107.6573 109.3713 108.7419 107.9149 109.3789 111.8787 111.2892 108.3293 108.0992 107.7444 111.2668 111.9126 109.1243 107.9849 108.1121 108.324 111.3022 109.3419 111.9299 108.1143 107.7497 108.2797 98.2326 111.4964 111.4964 112.6968 110.3839 111.8286 114.8066 114.9028 115.2924 117.3568 118.2737 114.4724 110.152 110.2326 112.5123 108.2103 107.9052 107.6892 110.0217 110.0764 112.9789 108.1423 107.7323 107.735 145.3105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 26 2 4 26 2 3 26 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 3 7 15 3 3 3 6 6 6 7 7 7 5 2 2 2 9 9 9 10 10 10 4 4 4 12 12 12 13 13 13 30 30 31 31 28 28 28 33 33 33 28 28 28 32 32 32 29 37 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 33 33 33 2 2 2 3 3 3 4 4 4 26 26 26 26 26 26 26 26 26 8 8 8 5 5 5 11 11 11 6 6 6 15 15 15 15 15 15 15 15 15 39 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 29 29 29 29 32 32 32 32 32 32 33 33 33 33 33 33 39 39 39 8 8 8 5 5 5 11 11 11 27 40 41 27 40 41 27 40 41 9 10 16 6 7 15 12 13 14 39 39 39 20 21 22 20 21 22 20 21 22 33 23 24 25 23 24 25 23 24 25 17 18 19 17 18 19 17 18 19 32 33 32 33 34 35 36 34 35 36 37 38 39 37 38 39 6 6 6 50.2268 -49.9201 -178.4794 148.9119 -104.6517 23.0881 -67.4916 -169.1506 59.3967 -63.111 55.3136 -178.9107 55.8674 174.2919 -59.9324 174.5709 -67.0046 58.7711 -99.8022 22.4773 141.2693 -151.5486 -31.4342 89.5805 -91.5342 31.0612 149.5723 64.3599 -57.4389 -174.7711 -64.2132 56.697 176.5747 177.172 -61.9178 57.9599 59.0607 179.9709 -60.1513 108.7761 -58.6595 -178.0359 61.986 -178.6748 61.9488 -58.0293 62.7178 -56.6586 -176.6367 -177.2231 62.7448 -57.8495 62.4613 -57.5708 -178.1651 -56.0802 -176.1123 63.2934 -178.7402 37.3702 -41.5605 174.5499 41.2315 160.5744 -79.2064 -173.5371 -54.1942 66.025 -157.3355 -38.2556 82.2255 57.7711 176.8509 -62.668 -123.495 114.7676 -1.6868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 449 A 425 A 731 449 2731.7956754942 41 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 Berny optimization. local minimum Step number 55 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00146 0.00172 0.00227 0.00321 0.00479 0.00526 0.00569 0.00759 0.00797 0.00948 0.01562 0.01802 0.02065 0.02509 0.02993 0.03277 0.03737 0.05249 0.05467 0.05510 0.05743 0.05858 0.06111 0.06272 0.06312 0.06373 0.06632 0.07336 0.07486 0.07746 0.07979 0.08034 0.08536 0.08584 0.08714 0.08841 0.08997 0.09081 0.09563 0.10962 0.11103 0.11567 0.12504 0.13667 0.13747 0.14548 0.14728 0.14945 0.15473 0.15699 0.15965 0.16045 0.16227 0.16339 0.16655 0.17870 0.18467 0.19128 0.19858 0.21011 0.22236 0.22619 0.23202 0.23520 0.24431 0.24812 0.24970 0.24986 0.25160 0.25404 0.25825 0.25952 0.26192 0.26932 0.27133 0.29017 0.29489 0.30260 0.30754 0.32061 0.32406 0.32868 0.33459 0.33518 0.33523 0.33657 0.33703 0.33719 0.33823 0.33842 0.34055 0.34243 0.34287 0.34875 0.35077 0.35468 0.39905 0.41503 0.43171 0.44149 0.44493 0.45830 0.47948 0.48036 0.50163 0.51188 0.56842 0.58039 0.58380 0.58778 0.58930 0.59140 0.59737 0.59968 0.60610 1.11715 -2.97784501e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.04715 3.04411 3.06543 3.53949 2.66201 2.66575 2.66356 2.07258 2.07882 2.86968 5.86979 2.07836 2.07777 2.86452 2.07855 2.08050 2.86542 2.51775 2.50917 2.52853 2.52023 2.51444 2.52087 2.52324 2.51709 2.51505 2.29524 2.30984 2.30448 2.60736 2.06880 2.06418 2.73094 2.72074 2.07539 2.08176 2.08730 2.07921 2.07999 2.09513 1.77969 1.79409 1.98566 1.71779 2.11958 2.01880 2.16783 2.15370 2.11197 1.87704 1.95215 1.93050 1.89371 1.89704 1.91198 1.70703 1.92588 1.95520 1.88077 1.91288 1.89712 1.89055 1.93592 1.95764 1.87978 1.90666 1.90031 1.88180 1.90898 1.95422 1.94150 1.89207 1.88494 1.88015 1.94500 1.95190 1.90488 1.88194 1.88914 1.88914 1.94302 1.91142 1.94824 1.88885 1.88088 1.88963 1.86626 1.76763 1.80045 2.00132 2.01629 1.97641 2.02121 2.03335 2.05772 2.08387 2.05723 2.02766 1.91315 1.91778 1.96459 1.88758 1.89021 1.88873 1.92317 1.92139 1.95956 1.88436 1.89386 1.87940 1.85514 1.01527 -0.75859 -2.95474 2.53112 -1.91802 0.30103 -1.27811 -3.10014 0.89642 -1.00500 1.09580 -3.13879 1.13019 -3.05220 -1.00360 -3.07661 -0.97581 1.07279 -1.75133 0.38508 2.46294 -2.59460 -0.51702 1.61940 -1.53407 0.60328 2.67119 0.45106 -1.66357 2.54165 -1.08287 1.02506 3.11484 -3.13986 -1.03193 1.05786 1.07686 -3.09840 -1.00861 2.14064 -1.04417 -3.13228 1.05851 -3.13142 1.06365 -1.02875 1.07448 -1.01363 -3.10603 -3.10664 1.07890 -1.02591 1.07602 -1.02162 -3.12643 -0.99065 -3.08830 1.09009 -3.02854 0.62722 -0.49300 -3.12042 0.59079 2.66285 -1.51410 -3.05653 -0.98447 1.12176 -2.87975 -0.80328 1.29028 0.75959 2.83607 -1.35357 -1.22672 2.92655 0.89108 -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 0.00000 -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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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2.51505 2.29522 2.30985 2.30446 2.60736 2.06880 2.06417 2.73093 2.72074 2.07539 2.08176 2.08730 2.07921 2.07999 2.09512 1.77970 1.79410 1.98564 1.71777 2.11959 2.01882 2.16786 2.15367 2.11200 1.87704 1.95215 1.93049 1.89371 1.89703 1.91200 1.70711 1.92587 1.95520 1.88076 1.91289 1.89712 1.89056 1.93592 1.95765 1.87978 1.90666 1.90031 1.88180 1.90898 1.95422 1.94149 1.89207 1.88495 1.88014 1.94500 1.95189 1.90489 1.88194 1.88914 1.88914 1.94302 1.91142 1.94823 1.88886 1.88088 1.88962 1.86625 1.76759 1.80049 2.00127 2.01635 1.97641 2.02122 2.03335 2.05775 2.08386 2.05724 2.02768 1.91315 1.91777 1.96462 1.88756 1.89022 1.88872 1.92318 1.92138 1.95956 1.88436 1.89387 1.87938 1.85504 1.01535 -0.75850 -2.95466 2.53097 -1.91816 0.30089 -1.27827 -3.10030 0.89626 -1.00506 1.09567 -3.13893 1.13013 -3.05233 -1.00374 -3.07667 -0.97594 1.07265 -1.75150 0.38492 2.46279 -2.59452 -0.51695 1.61949 -1.53403 0.60332 2.67124 0.45095 -1.66367 2.54153 -1.08278 1.02515 3.11493 -3.13975 -1.03183 1.05796 1.07696 -3.09830 -1.00852 2.14076 -1.04415 -3.13227 1.05853 -3.13139 1.06367 -1.02871 1.07450 -1.01362 -3.10601 -3.10662 1.07892 -1.02588 1.07605 -1.02160 -3.12640 -0.99062 -3.08827 1.09012 -3.02846 0.62724 -0.49288 -3.12036 0.59123 2.66325 -1.51370 -3.05604 -0.98402 1.12222 -2.87965 -0.80318 1.29036 0.75964 2.83612 -1.35353 -1.22688 2.92637 0.89091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001779 0.000334 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.735025e-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 1 1 1 1 2 3 4 5 5 5 6 8 8 8 11 11 11 14 14 14 15 15 15 16 16 16 26 26 26 28 28 28 29 29 32 32 32 33 33 33 2 3 4 26 8 5 11 6 7 15 39 9 10 16 12 13 14 17 18 19 20 21 22 23 24 25 27 40 41 29 30 31 32 33 34 35 36 37 38 39 1.6125 1.6109 1.6222 1.873 1.4087 1.4107 1.4095 1.0968 1.1001 1.5186 3.1062 1.0998 1.0995 1.5158 1.0999 1.101 1.5163 1.3323 1.3278 1.338 1.3336 1.3306 1.334 1.3352 1.332 1.3309 1.2146 1.2223 1.2195 1.3798 1.0948 1.0923 1.4452 1.4398 1.0982 1.1016 1.1045 1.1003 1.1007 1.1087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 3 3 3 6 6 7 5 2 2 2 9 9 10 4 4 4 12 12 13 11 11 11 17 17 18 5 5 5 20 20 21 8 8 8 23 23 24 1 1 1 27 27 40 29 29 30 28 28 32 29 29 29 34 34 35 29 29 29 37 37 38 6 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 6 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 26 26 26 28 28 28 29 29 29 32 32 32 32 32 32 33 33 33 33 33 33 39 3 4 26 4 26 26 8 5 11 6 7 15 7 15 15 39 9 10 16 10 16 16 12 13 14 13 14 14 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 27 40 41 40 41 41 30 31 31 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 33 101.969 102.7939 113.7701 98.422 121.4432 115.669 124.2073 123.3982 121.007 107.5464 111.8499 110.6094 108.5017 108.6922 109.5486 97.8057 110.345 112.0248 107.76 109.5998 108.6971 108.3207 110.9202 112.1646 107.7037 109.2437 108.8796 107.8192 109.3764 111.9687 111.2397 108.4076 107.9994 107.7245 111.44 111.8357 109.1417 107.827 108.2398 108.2399 111.3267 109.5163 111.6259 108.2231 107.7664 108.2678 106.9289 101.2778 103.1583 114.6671 115.5248 113.2402 115.8069 116.5026 117.8987 119.397 117.8707 116.1761 109.6155 109.8806 112.5629 108.1501 108.3011 108.2161 110.1895 110.0877 112.2743 107.9656 108.5103 107.6815 106.2918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 26 2 4 26 2 3 26 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 3 7 15 3 3 3 6 6 6 7 7 7 5 2 2 2 9 9 9 10 10 10 4 4 4 12 12 12 13 13 13 30 30 31 31 28 28 28 33 33 33 28 28 28 32 32 32 29 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 33 33 2 2 2 3 3 3 4 4 4 26 26 26 26 26 26 26 26 26 8 8 8 5 5 5 11 11 11 6 6 6 15 15 15 15 15 15 15 15 15 39 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 29 29 29 29 32 32 32 32 32 32 33 33 33 33 33 33 39 39 8 8 8 5 5 5 11 11 11 27 40 41 27 40 41 27 40 41 9 10 16 6 7 15 12 13 14 39 39 39 20 21 22 20 21 22 20 21 22 33 23 24 25 23 24 25 23 24 25 17 18 19 17 18 19 17 18 19 32 33 32 33 34 35 36 34 35 36 37 38 39 37 38 39 6 6 58.1708 -43.4638 -169.2941 145.0224 -109.8944 17.2475 -73.2304 -177.6251 51.3613 -57.5822 62.7847 -179.8394 64.7551 -174.8779 -57.5021 -176.2766 -55.9096 61.4662 -100.3439 22.0633 141.1163 -148.6594 -29.6232 92.785 -87.8959 34.5652 153.0481 25.8437 -95.3155 145.6258 -62.0441 58.7315 178.4673 -179.9006 -59.125 60.6108 61.6993 -177.525 -57.7892 122.6497 -59.8264 -179.4665 60.6481 -179.4174 60.9425 -58.9429 61.5632 -58.0769 -177.9623 -177.9975 61.8163 -58.7801 61.6516 -58.5346 -179.131 -56.76 -176.9463 62.4573 -173.5223 35.9372 -28.2466 -178.7871 33.85 152.5702 -86.7516 -175.1261 -56.406 64.2722 -164.9978 -46.0244 73.9274 43.5212 162.4946 -77.5536 -70.2858 167.6792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0305050916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.8715897999998 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AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;28,32,33,29/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);(2,3)/CRV:7.4,20.4;1.3/rA:41nP4OOOCHHCHHCHHCCCFFFFFFFFFB4HC3NHHCCHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s26;;s28;s28;s28;s29;s29;s32;s32;s32;s33;s33;s33;s26;s26;/rC:-.3704,.1827,.7388;.24,-1.2493,.3183;-1.3698,.4925,-.486;.8192,1.2112,.3406;-2.5987,1.1683,-.3336;-3.2883,.7751,-1.0904;-3.0382,.9994,.6606;.9333,-1.4926,-.8835;.2702,-1.9745,-1.6167;1.3499,-.5703,-1.3132;1.9997,1.2876,1.107;1.8865,2.0061,1.932;2.2935,.3086,1.5161;3.113,1.7615,.193;-2.4213,2.6587,-.5642;2.0802,-2.4341,-.5733;4.2568,1.8041,.8749;2.8718,2.9716,-.2974;3.2788,.9285,-.841;-1.5877,3.1943,.3285;-1.9403,2.918,-1.7774;-3.6044,3.2635,-.4461;2.9141,-1.9041,.3248;2.7684,-2.6792,-1.687;1.6448,-3.5943,-.088;-.9508,.2631,2.5178;-1.7798,-.6132,2.6592;-3.8704,-1.7426,.6817;-3.1243,-2.7906,.1832;-4.6253,-1.3304,.0044;-4.1036,-1.7743,1.7484;-2.2052,-3.4852,1.0557;-2.7772,-2.7651,-1.2139;-2.6144,-3.514,2.0745;-2.072,-4.5227,.71;-1.2118,-3.004,1.0944;-2.4275,-3.7571,-1.5365;-3.6594,-2.5032,-1.8178;-1.9844,-2.0228,-1.4365;.0966,.0764,3.1196;-1.3689,1.4039,2.6221; 0.2119433 0.1790590 0.1130886 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= 441 441 441 441 441 MxSgAt= 41 MxSgA2= 41. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 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= 443 443 443 443 443 MxSgAt= 41 MxSgA2= 41. 1 0.7536 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 P O O O C H H C H H C H H C C C F F F F F F F F F B H C N H H C C H H H H H H H H 31 17 17 17 13 1 1 13 1 1 13 1 1 13 13 13 19 19 19 19 19 19 19 19 19 11 1 13 14 1 1 13 13 1 1 1 1 1 1 1 1 -0.00000 0.00110 0.00056 0.00070 0.00083 0.00001 0.00005 0.00005 0.00002 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00024 0.00000 0.00000 0.00000 0.00001 0.00009 0.00006 -0.00001 0.00002 -0.00000 0.00005 0.00619 0.00152 0.24568 0.07496 -0.00446 -0.00416 0.00156 -0.00048 0.00128 0.00043 0.00493 0.00083 0.00096 0.00478 -0.00003 -0.00004 -0.00822 -0.66410 -0.34039 -0.42218 0.92852 0.03745 0.22159 0.05134 0.07663 0.00188 0.01880 -0.00019 -0.00021 -0.00501 0.27397 0.00234 0.01309 0.01888 0.02725 0.37330 0.24708 -0.02365 0.07704 -0.00389 0.22139 8.87364 6.79801 276.18764 24.21864 -19.91789 -18.57460 1.74977 -0.53701 5.73736 1.93317 22.01815 3.71644 4.30062 21.37635 -0.12142 -0.18252 -0.00293 -0.23697 -0.12146 -0.15064 0.33132 0.01336 0.07907 0.01832 0.02734 0.00067 0.00671 -0.00007 -0.00008 -0.00179 0.09776 0.00084 0.00467 0.00674 0.00972 0.13320 0.08817 -0.00844 0.02749 -0.00139 0.07900 3.16633 2.42570 98.55062 8.64181 -7.10720 -6.62788 0.62436 -0.19162 2.04723 0.68980 7.85662 1.32612 1.53457 7.62761 -0.04333 -0.06513 -0.00274 -0.22152 -0.11354 -0.14082 0.30972 0.01249 0.07392 0.01712 0.02556 0.00063 0.00627 -0.00006 -0.00007 -0.00167 0.09139 0.00078 0.00437 0.00630 0.00909 0.12452 0.08242 -0.00789 0.02570 -0.00130 0.07385 2.95993 2.26757 92.12628 8.07847 -6.64389 -6.19582 0.58366 -0.17913 1.91378 0.64484 7.34446 1.23967 1.43453 7.13038 -0.04050 -0.06088 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 0.002475 0.003016 0.001537 0.001368 0.000658 -0.000575 -0.000264 0.001205 0.000943 0.000812 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-0.005540 0.015585 -0.006470 -0.001251 -0.002553 0.010761 0.004362 0.007989 -0.000740 -0.001556 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 0.001256 0.000150 0.001837 0.000822 0.001904 0.001392 0.003006 -0.000216 -0.000317 0.000038 0.000217 0.000286 0.000029 0.000124 0.000954 -0.000432 0.000051 0.000183 0.000049 0.000947 0.000663 0.000616 -0.000337 -0.000264 -0.000862 0.005209 0.007001 0.433810 0.364974 -0.032438 0.016327 -0.012011 -0.002964 -0.004945 -0.002917 -0.007686 0.000094 -0.003282 0.002177 0.000497 0.002251 0.000049 -0.001032 -0.001347 -0.000937 -0.001241 -0.001039 -0.001243 -0.000781 -0.001265 -0.000643 -0.000018 0.000118 0.000042 -0.000080 -0.000412 -0.000448 -0.000014 -0.000076 -0.000180 -0.000171 -0.000440 -0.000239 -0.000165 -0.000359 -0.000440 0.003332 0.004411 0.135345 0.138676 -0.000122 0.003621 -0.000836 0.005446 0.000791 -0.002205 -0.004407 0.002626 0.005158 -0.004436 0.002006 0.001074 0.000091 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-3.0E-4 7.0E-4 -0.169 -0.166 0.335 -0.06 -0.059 0.12 -0.056 -0.055 0.112 24 F 19 0.2397 0.7402 -0.6282 0.4922 0.4651 0.7358 0.8368 -0.4856 -0.2528 -7.0E-4 -7.0E-4 0.0014 -0.365 -0.346 0.711 -0.13 -0.124 0.254 -0.122 -0.116 0.237 25 F 19 0.0222 -0.5778 0.8159 -0.4269 0.7325 0.5303 0.904 0.3601 0.2304 -0.0054 -0.0053 0.0107 -0.92 -0.91 1.83 -0.328 -0.325 0.653 -0.307 -0.303 0.61 26 B 11 -0.1989 0.8575 -0.4745 -0.3379 0.3945 0.8545 0.9199 0.3303 0.2113 -0.0078 -0.0075 0.0153 -4.181 -4.007 8.188 -1.492 -1.43 2.922 -1.395 -1.336 2.731 27 H 1 -0.2423 0.3081 0.92 -0.3113 0.8734 -0.3745 0.9189 0.3771 0.1157 -0.424 -0.4127 0.8367 -56.898 -55.377 112.275 -20.303 -19.76 40.063 -18.979 -18.472 37.451 28 C 13 -0.3857 0.8953 -0.2229 -0.2396 0.1361 0.9613 0.891 0.4241 0.162 -0.3231 -0.3198 0.643 -12.462 -12.336 24.798 -4.447 -4.402 8.848 -4.157 -4.115 8.272 29 N 14 -0.0396 -0.0935 0.9948 0.7821 0.6167 0.0891 -0.6219 0.7816 0.0487 -0.0541 -0.0062 0.0602 -28.839 -3.287 32.126 -10.29 -1.173 11.463 -9.62 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0.000700913 -0.001802668 -0.000356794 -0.002021438 0.001604090 -0.000330332 0.000126921 -0.000554527 -0.000101738 -0.000473598 0.000319183 -0.000380918 -0.000359986 0.001290041 -0.000132007 0.000423314 -0.000143890 -0.000056225 -0.000653426 0.000260070 0.001246516 0.001994970 0.000182695 0.018164199 0.007360201 0.002682333 -0.014286057 0.013142208 -0.006513041 0.105582605 0.012333568 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7537 0.7537 0.7539 0.7537 0.7537 0.7538 0.7537 0.7537 0.7538 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 open 1 1 1 -1896.69250792643 -1896.69250939408 -0.000001467646 -1896.69250947298 -0.000000078906 -1896.69250947464 -0.000000001660 -1896.69250947551 -0.000000000861 -1896.69250947556 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NGot= 1572864000 LenX= 1572449714 LenY= 1572247664 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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1.16212 1.17014 1.17610 1.18038 1.18986 1.20324 1.20676 1.21975 1.23578 1.24009 1.25000 1.26181 1.26479 1.29721 1.32070 1.33377 1.35025 1.35747 1.37493 1.37663 1.37955 1.39529 1.39812 1.40591 1.41132 1.42417 1.43592 1.44212 1.46421 1.48157 1.49339 1.51073 1.51373 1.52267 1.52836 1.53392 1.53970 1.54697 1.55183 1.55592 1.56760 1.57272 1.57779 1.58139 1.59725 1.59989 1.61016 1.61356 1.61724 1.62642 1.64024 1.64619 1.65600 1.66395 1.69036 1.71271 1.72954 1.73709 1.75657 1.76982 1.77584 1.78291 1.79436 1.81144 1.83008 1.83546 1.84157 1.84922 1.86731 1.87318 1.88504 1.89069 1.89252 1.89920 1.90136 1.90553 1.91274 1.92100 1.92534 1.93437 1.94235 1.94526 1.96043 1.97220 1.99412 1.99626 2.00003 2.00621 2.01202 2.01350 2.02669 2.02975 2.03585 2.04191 2.06402 2.07155 2.07593 2.08009 2.09087 2.09973 2.10614 2.12645 2.13340 2.20177 2.21346 2.22394 2.23315 2.24123 2.24283 2.26265 2.27611 2.32248 2.32846 2.35579 2.36053 2.37258 2.38126 2.39720 2.40628 2.41623 2.47247 2.48225 2.48468 2.50256 2.50421 2.52718 2.59070 2.65635 2.66198 2.68170 2.69960 2.70685 2.72808 2.74219 2.75901 2.77626 2.79473 2.81336 2.85171 2.86125 2.88273 2.89502 2.89870 2.90871 2.93981 2.95467 2.97593 2.98464 2.99690 3.00623 3.03257 3.04254 3.05538 3.06853 3.07166 3.07602 3.10921 3.11080 3.11297 3.11420 3.11653 3.11678 3.11723 3.11777 3.11866 3.12020 3.12191 3.12385 3.12571 3.12636 3.12783 3.13592 3.14172 3.14701 3.17432 3.18642 3.18955 3.23769 3.25233 3.25977 3.26645 3.26965 3.27520 3.28905 3.29332 3.33532 3.34905 3.42356 3.43579 3.45289 3.49558 3.49954 3.50103 3.64165 3.64313 3.64831 3.65726 3.65992 3.66477 3.75897 3.76333 3.76593 3.93292 3.93615 3.94007 3.94347 3.94801 3.95057 2-A. -3.75152088e-01 -7.43209899e-01 -8.26759599e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9535 -1.8891 -2.1014 2.9822 -148.5023 -150.3228 -149.0818 4.3541 7.8764 4.9693 0.8000 -1.0205 0.2205 4.3541 7.8764 4.9693 45.8453 13.8557 -68.1053 21.9065 17.1509 -17.5936 31.0420 5.0831 -7.9832 0.4495 -5290.2210 -4208.5915 -1168.0730 -195.1602 74.3838 -60.6792 2.7420 62.0109 -19.4325 -1660.4476 -1012.3476 -858.5514 1.2419 18.9660 -1.6434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -1896.6925095 0.753729 0. 0.750009 5.275E-9 2.519E-6 -2.3757068,4.6329896,-2.2572828,2.7163284,2.4102857,5.4413602 C01 [X(C9H17B1F9N1O3P1)] 0.0461028 -0.9396758 -0.7010816 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Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 117 C1[X(C9H17BF9NO3P)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP 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 0 382.8715897999998 AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;28,32,33,29/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);(2,3)/CRV:7.4,20.4;1.3/rA:41nP4OOOCHHCHHCHHCCCFFFFFFFFFB4HC3NHHCCHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s26;;s28;s28;s28;s29;s29;s32;s32;s32;s33;s33;s33;s26;s26;/rC:-.6046,-.9806,1.1201;.6816,-1.8472,.6789;-1.7243,-1.4919,.081;-.3069,.4685,.4547;-3.0881,-1.6297,.4145;-3.4921,-2.4573,-.181;-3.2272,-1.8657,1.4799;1.2436,-1.829,-.6127;.9157,-2.7093,-1.1848;.9828,-.9135,-1.163;.6774,1.3243,.9888;.2556,1.9638,1.7781;1.5367,.7676,1.3934;1.1835,2.2045,-.1375;-3.853,-.3638,.0705;2.751,-1.8813,-.4619;2.149,2.9992,.3223;.2205,2.965,-.6446;1.6914,1.4713,-1.1348;-3.4028,.6819,.7652;-3.759,-.0647,-1.2226;-5.1422,-.5377,.3661;3.2054,-.8391,.2382;3.3199,-1.8541,-1.666;3.1435,-2.9906,.16;-.9149,-.9769,2.9673;-1.0434,-2.136,3.3066;-2.2694,-4.5464,1.8088;-1.1104,-5.038,1.2442;-3.1924,-4.7513,1.2569;-2.3165,-4.5426,2.9001;.1327,-4.9364,1.9742;-1.006,-5.032,-.1917;-.0621,-5.0385,3.0501;.8131,-5.7477,1.6701;.6463,-3.9733,1.8045;-.1769,-5.679,-.5149;-1.9336,-5.4196,-.6398;-.8364,-4.0138,-.5965;.1001,-.4343,3.379;-1.9112,-.2828,3.08; coments 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 31 16 16 16 12 1 1 12 1 1 12 1 1 12 12 12 19 19 19 19 19 19 19 19 19 11 1 12 14 1 1 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 11.0093053 1.0078250 12.0000000 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 1 1 0 1 1 0 1 1 0 0 0 1 1 1 1 1 1 1 1 1 3 1 0 2 1 1 0 0 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 2.7500000 1.0000000 3.6000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "3fos_TMA_add2.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 1 1 1 1 2 3 4 5 5 5 6 8 8 8 11 11 11 14 14 14 15 15 15 16 16 16 26 26 26 28 28 28 29 29 32 32 32 33 33 33 2 3 4 26 8 5 11 6 7 15 39 9 10 16 12 13 14 17 18 19 20 21 22 23 24 25 27 40 41 29 30 31 32 33 34 35 36 37 38 39 1.6125 1.6109 1.6222 1.873 1.4087 1.4107 1.4095 1.0968 1.1001 1.5186 3.1062 1.0998 1.0995 1.5158 1.0999 1.101 1.5163 1.3323 1.3278 1.338 1.3336 1.3306 1.334 1.3352 1.332 1.3309 1.2146 1.2223 1.2195 1.3798 1.0948 1.0923 1.4452 1.4398 1.0982 1.1016 1.1045 1.1003 1.1007 1.1087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 3 3 3 6 6 7 5 2 2 2 9 9 10 4 4 4 12 12 13 11 11 11 17 17 18 5 5 5 20 20 21 8 8 8 23 23 24 1 1 1 27 27 40 29 29 30 28 28 32 29 29 29 34 34 35 29 29 29 37 37 38 6 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 6 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 26 26 26 28 28 28 29 29 29 32 32 32 32 32 32 33 33 33 33 33 33 39 3 4 26 4 26 26 8 5 11 6 7 15 7 15 15 39 9 10 16 10 16 16 12 13 14 13 14 14 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 27 40 41 40 41 41 30 31 31 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 33 101.969 102.7939 113.7701 98.422 121.4432 115.669 124.2073 123.3982 121.007 107.5464 111.8499 110.6094 108.5017 108.6922 109.5486 97.8057 110.345 112.0248 107.76 109.5998 108.6971 108.3207 110.9202 112.1646 107.7037 109.2437 108.8796 107.8192 109.3764 111.9687 111.2397 108.4076 107.9994 107.7245 111.44 111.8357 109.1417 107.827 108.2398 108.2399 111.3267 109.5163 111.6259 108.2231 107.7664 108.2678 106.9289 101.2778 103.1583 114.6671 115.5248 113.2402 115.8069 116.5026 117.8987 119.397 117.8707 116.1761 109.6155 109.8806 112.5629 108.1501 108.3011 108.2161 110.1895 110.0877 112.2743 107.9656 108.5103 107.6815 106.2918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 4 26 2 4 26 2 3 26 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 3 7 15 3 3 3 6 6 6 7 7 7 5 2 2 2 9 9 9 10 10 10 4 4 4 12 12 12 13 13 13 30 30 31 31 28 28 28 33 33 33 28 28 28 32 32 32 29 37 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 33 33 33 2 2 2 3 3 3 4 4 4 26 26 26 26 26 26 26 26 26 8 8 8 5 5 5 11 11 11 6 6 6 15 15 15 15 15 15 15 15 15 39 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 29 29 29 29 32 32 32 32 32 32 33 33 33 33 33 33 39 39 39 8 8 8 5 5 5 11 11 11 27 40 41 27 40 41 27 40 41 9 10 16 6 7 15 12 13 14 39 39 39 20 21 22 20 21 22 20 21 22 33 23 24 25 23 24 25 23 24 25 17 18 19 17 18 19 17 18 19 32 33 32 33 34 35 36 34 35 36 37 38 39 37 38 39 6 6 6 58.1708 -43.4638 -169.2941 145.0224 -109.8944 17.2475 -73.2304 -177.6251 51.3613 -57.5822 62.7847 -179.8394 64.7551 -174.8779 -57.5021 -176.2766 -55.9096 61.4662 -100.3439 22.0633 141.1163 -148.6594 -29.6232 92.785 -87.8959 34.5652 153.0481 25.8437 -95.3155 145.6258 -62.0441 58.7315 178.4673 -179.9006 -59.125 60.6108 61.6993 -177.525 -57.7892 122.6497 -59.8264 -179.4665 60.6481 -179.4174 60.9425 -58.9429 61.5632 -58.0769 -177.9623 -177.9975 61.8163 -58.7801 61.6516 -58.5346 -179.131 -56.76 -176.9463 62.4573 -173.5223 35.9372 -28.2466 -178.7871 33.85 152.5702 -86.7516 -175.1261 -56.406 64.2722 -164.9978 -46.0244 73.9274 43.5212 162.4946 -77.5536 -70.2858 167.6792 51.0554 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00128 0.00154 0.00185 0.00246 0.00275 0.00322 0.00352 0.00419 0.00608 0.00677 0.00777 0.00971 0.01448 0.01599 0.02176 0.02392 0.02450 0.02643 0.03278 0.04057 0.04465 0.04724 0.04742 0.04804 0.04880 0.05582 0.05877 0.06022 0.06310 0.06426 0.06523 0.06726 0.07051 0.09306 0.09573 0.09794 0.10047 0.10180 0.10314 0.10494 0.10708 0.10765 0.10816 0.11021 0.11162 0.11738 0.11955 0.12825 0.13287 0.13624 0.13868 0.14532 0.14722 0.15192 0.15719 0.15934 0.16474 0.16847 0.17260 0.17992 0.18299 0.19156 0.20031 0.20585 0.21319 0.21987 0.22543 0.22979 0.23361 0.23947 0.24385 0.24973 0.25182 0.25635 0.26113 0.26617 0.27562 0.28178 0.28595 0.29654 0.32307 0.32543 0.33306 0.33650 0.33954 0.34269 0.34429 0.34537 0.34626 0.34850 0.35037 0.35123 0.35364 0.35796 0.36098 0.36658 0.38668 0.39225 0.39457 0.39719 0.39738 0.39964 0.40086 0.40256 0.40580 0.40708 0.41161 0.42099 0.44015 0.45909 0.47793 0.49215 0.56542 0.56551 0.56679 0.81428 Angle between quadratic step and forces= 67.83 degrees. 1 2 0.00072852 0.00000035 0.00000019 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 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 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 3.04715 3.04411 3.06543 3.53949 2.66201 2.66575 2.66356 2.07258 2.07882 2.86968 5.86979 2.07836 2.07777 2.86452 2.07855 2.08050 2.86542 2.51775 2.50917 2.52853 2.52023 2.51444 2.52087 2.52324 2.51709 2.51505 2.29524 2.30984 2.30448 2.60736 2.06880 2.06418 2.73094 2.72074 2.07539 2.08176 2.08730 2.07921 2.07999 2.09513 1.77969 1.79409 1.98566 1.71779 2.11958 2.01880 2.16783 2.15370 2.11197 1.87704 1.95215 1.93050 1.89371 1.89704 1.91198 1.70703 1.92588 1.95520 1.88077 1.91288 1.89712 1.89055 1.93592 1.95764 1.87978 1.90666 1.90031 1.88180 1.90898 1.95422 1.94150 1.89207 1.88494 1.88015 1.94500 1.95190 1.90488 1.88194 1.88914 1.88914 1.94302 1.91142 1.94824 1.88885 1.88088 1.88963 1.86626 1.76763 1.80045 2.00132 2.01629 1.97641 2.02121 2.03335 2.05772 2.08387 2.05723 2.02766 1.91315 1.91778 1.96459 1.88758 1.89021 1.88873 1.92317 1.92139 1.95956 1.88436 1.89386 1.87940 1.85514 1.01527 -0.75859 -2.95474 2.53112 -1.91802 0.30103 -1.27811 -3.10014 0.89642 -1.00500 1.09580 -3.13879 1.13019 -3.05220 -1.00360 -3.07661 -0.97581 1.07279 -1.75133 0.38508 2.46294 -2.59460 -0.51702 1.61940 -1.53407 0.60328 2.67119 0.45106 -1.66357 2.54165 -1.08287 1.02506 3.11484 -3.13986 -1.03193 1.05786 1.07686 -3.09840 -1.00861 2.14064 -1.04417 -3.13228 1.05851 -3.13142 1.06365 -1.02875 1.07448 -1.01363 -3.10603 -3.10664 1.07890 -1.02591 1.07602 -1.02162 -3.12643 -0.99065 -3.08830 1.09009 -3.02854 0.62722 -0.49300 -3.12042 0.59079 2.66285 -1.51410 -3.05653 -0.98447 1.12176 -2.87975 -0.80328 1.29028 0.75959 2.83607 -1.35357 -1.22672 2.92655 0.89108 -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 0.00000 -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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00085 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00011 -0.00002 0.00008 0.00007 0.00002 -0.00006 0.00005 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00005 0.00000 0.00004 -0.00001 0.00001 0.00000 -0.00002 -0.00001 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0.62726 -0.49294 -3.12037 0.59184 2.66384 -1.51308 -3.05550 -0.98350 1.12275 -2.87984 -0.80339 1.29014 0.75954 2.83599 -1.35367 -1.22708 2.92616 0.89070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.003596 0.000729 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.605270e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 449 A 425 A 425 731 449 102 101 2799.7445401906 41 41 41 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0359667955 0.000000 1.612483 0.000000 1.610876 2.504471 0.000000 1.622155 2.527836 2.447805 0.000000 2.662058 3.785197 1.410653 3.484037 0.000000 3.494427 4.304836 2.031180 4.371470 1.096763 0.000000 2.791148 3.990063 2.086907 3.876514 1.100066 1.782908 0.000000 2.671786 1.408674 3.066500 2.970204 4.456229 4.796638 4.936388 0.000000 3.257672 2.066700 3.170849 3.779049 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5.747422 6.255315 5.517645 7.161855 7.735960 6.303040 3.831867 2.752761 1.092316 2.107596 1.873697 0.000000 4.113522 3.394420 4.347106 5.631588 4.872404 4.891808 4.578435 4.193035 3.943575 5.171819 6.361144 6.903995 5.902819 7.520310 6.357603 4.703510 8.352675 8.324507 7.290649 6.747342 7.007021 7.053986 5.407601 5.736620 4.017728 4.214415 3.316773 2.439198 1.445150 3.406685 2.647834 0.000000 4.277335 3.707961 3.622522 5.582277 4.034621 3.579047 4.213439 3.936589 3.173959 4.675522 6.680593 7.376454 6.527841 7.560654 5.474159 4.910665 8.643967 8.103139 7.103389 6.269643 5.771955 6.133307 5.958263 5.566453 4.637850 5.141147 4.541677 2.415349 1.439752 2.637776 3.393525 2.448885 0.000000 4.526100 4.044808 4.915002 6.092889 5.265256 5.372838 4.748634 5.042038 4.931112 5.988141 6.729168 7.123922 6.245902 8.010819 6.715840 5.496895 8.771230 8.819697 7.935130 7.007429 7.527432 7.298490 6.018159 6.619674 4.777352 4.150985 3.074607 2.579781 2.088117 3.618987 2.313136 1.098249 3.376514 0.000000 5.003734 4.026623 5.203440 6.432164 5.809791 5.726067 5.606204 4.555496 4.170452 5.605748 7.106063 7.732310 6.561141 8.163436 7.301934 4.821792 8.950372 9.034382 7.794410 7.741594 7.846557 8.019325 5.645112 5.707303 3.913174 5.237275 4.378267 3.311210 2.093990 4.148245 3.572021 1.101622 2.699621 1.781426 0.000000 3.315022 2.405975 3.840311 4.739238 4.622794 4.833930 4.421644 3.286010 3.256736 4.275719 5.360167 5.949943 4.841240 6.498085 6.023264 3.734021 7.284972 7.370193 6.275017 6.256710 6.621755 6.883219 4.338824 4.866577 3.147448 3.573189 2.913267 2.971493 2.129186 3.954883 3.209719 1.104549 2.799308 1.785500 1.787273 0.000000 4.993100 4.104243 4.503522 6.224842 5.073066 4.634816 5.274919 4.104790 3.234408 4.947166 7.213699 7.991018 6.938004 8.008890 6.489109 4.795542 9.023384 8.654073 7.416278 7.246107 6.697221 7.201626 5.952399 5.308622 4.325259 5.897469 5.282821 3.325814 2.092108 3.618548 4.187073 2.615897 1.100269 3.623981 2.399828 2.994486 0.000000 4.956630 4.619594 3.998795 6.205947 4.099745 3.378524 4.335491 4.794534 3.970082 5.392981 7.412869 8.071731 7.379577 8.252016 5.454358 5.873387 9.405838 8.656878 7.801957 6.431206 5.687405 5.927860 6.939842 6.431555 5.684832 5.812623 5.210479 2.621202 2.091159 2.372515 3.666930 3.366938 1.100681 4.154955 3.603886 3.837026 1.780218 0.000000 3.492986 2.936891 2.758217 4.634296 3.431686 3.106158 3.826446 3.016603 2.262254 3.639019 5.770693 6.524012 5.696758 6.554268 4.782052 4.175520 7.677208 7.058567 6.063527 5.521817 4.952714 5.616929 5.206886 4.804439 4.178398 4.682914 4.336325 2.849984 2.124187 3.087065 3.833551 2.898028 1.108693 3.866192 3.296146 2.822241 1.792859 1.783811 0.000000 2.428521 3.102459 3.914581 3.087490 4.514574 5.447014 4.089747 4.380296 5.164224 4.651766 3.023169 2.887541 2.729702 4.528016 5.155444 4.886108 5.032956 5.268767 5.151588 4.510947 6.017018 6.047260 4.435279 6.151045 5.114618 1.222317 2.051458 4.998939 5.216934 5.829252 4.790297 4.716266 5.925561 4.618741 5.626775 3.911737 6.538053 6.718636 5.430909 0.000000 2.456669 3.864650 3.238973 3.167069 3.209994 4.226360 2.607275 5.097032 5.662856 5.174580 3.695520 3.381810 3.979429 5.110347 3.582557 6.069300 5.904329 5.381910 5.815537 2.917900 4.687739 4.227229 5.879184 7.235862 6.434969 1.219476 2.058840 4.463527 5.159815 4.993297 4.282840 5.201593 5.837698 5.102626 6.266967 4.667712 6.711985 6.342294 5.347229 2.038998 0.000000 C9H17BF9NO3P(2) 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 0 382.8715897999998 AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;28,32,33,29/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);(2,3)/CRV:7.4,20.4;1.3/rA:41nP4OOOCHHCHHCHHCCCFFFFFFFFFB4HC3NHHCCHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s26;;s28;s28;s28;s29;s29;s32;s32;s32;s33;s33;s33;s26;s26;/rC:-.3704,.1827,.7388;.24,-1.2493,.3183;-1.3698,.4925,-.486;.8192,1.2112,.3406;-2.5987,1.1683,-.3336;-3.2883,.7751,-1.0904;-3.0382,.9994,.6606;.9333,-1.4926,-.8835;.2702,-1.9745,-1.6167;1.3499,-.5703,-1.3132;1.9997,1.2876,1.107;1.8865,2.0061,1.932;2.2935,.3086,1.5161;3.113,1.7615,.193;-2.4213,2.6587,-.5642;2.0802,-2.4341,-.5733;4.2568,1.8041,.8749;2.8718,2.9716,-.2974;3.2788,.9285,-.841;-1.5877,3.1943,.3285;-1.9403,2.918,-1.7774;-3.6044,3.2635,-.4461;2.9141,-1.9041,.3248;2.7684,-2.6792,-1.687;1.6448,-3.5943,-.088;-.9508,.2631,2.5178;-1.7798,-.6132,2.6592;-3.8704,-1.7426,.6817;-3.1243,-2.7906,.1832;-4.6253,-1.3304,.0044;-4.1036,-1.7743,1.7484;-2.2052,-3.4852,1.0557;-2.7772,-2.7651,-1.2139;-2.6144,-3.514,2.0745;-2.072,-4.5227,.71;-1.2118,-3.004,1.0944;-2.4275,-3.7571,-1.5365;-3.6594,-2.5032,-1.8178;-1.9844,-2.0228,-1.4365;.0966,.0764,3.1196;-1.3689,1.4039,2.6221; 0.2119433 0.1790590 0.1130886 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 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= 443 443 443 443 443 MxSgAt= 41 MxSgA2= 41. 1 open 1 1 1 -1896.69250947558 -1896.69250948 1 0.7537 1.884612598294e+03 -1.007911237992e+04 3.498098698751e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572449714 LenY= 1572247664 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7537 Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12450 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 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=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 6.57D-14 1.00D-09 XBig12= 1.06D+02 2.43D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 6.57D-14 1.00D-09 XBig12= 9.32D+00 3.79D-01. 123 vectors produced by pass 2 Test12= 6.57D-14 1.00D-09 XBig12= 3.14D-01 1.23D-01. 123 vectors produced by pass 3 Test12= 6.57D-14 1.00D-09 XBig12= 4.54D-03 6.94D-03. 123 vectors produced by pass 4 Test12= 6.57D-14 1.00D-09 XBig12= 4.86D-05 5.01D-04. 123 vectors produced by pass 5 Test12= 6.57D-14 1.00D-09 XBig12= 4.58D-07 4.29D-05. 123 vectors produced by pass 6 Test12= 6.57D-14 1.00D-09 XBig12= 3.79D-09 4.26D-06. 52 vectors produced by pass 7 Test12= 6.57D-14 1.00D-09 XBig12= 2.72D-11 2.60D-07. 4 vectors produced by pass 8 Test12= 6.57D-14 1.00D-09 XBig12= 2.37D-13 2.84D-08. 3 vectors produced by pass 9 Test12= 6.57D-14 1.00D-09 XBig12= 2.29D-15 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 920 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.51 Bohr**3. 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Gaussian 16 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 117 C1[X(C9H17BF9NO3P)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.8715897999998 AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;28,32,33,29/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);(2,3)/CRV:7.4,20.4;1.3/rA:41nP4OOOCHHCHHCHHCCCFFFFFFFFFB4HC3NHHCCHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s26;;s28;s28;s28;s29;s29;s32;s32;s32;s33;s33;s33;s26;s26;/rC:-.6046,-.9806,1.1201;.6816,-1.8472,.6789;-1.7243,-1.4919,.081;-.3069,.4685,.4547;-3.0881,-1.6297,.4145;-3.4921,-2.4573,-.181;-3.2272,-1.8657,1.4799;1.2436,-1.829,-.6127;.9157,-2.7093,-1.1848;.9828,-.9135,-1.163;.6774,1.3243,.9888;.2556,1.9638,1.7781;1.5367,.7676,1.3934;1.1835,2.2045,-.1375;-3.853,-.3638,.0705;2.751,-1.8813,-.4619;2.149,2.9992,.3223;.2205,2.965,-.6446;1.6914,1.4713,-1.1348;-3.4028,.6819,.7652;-3.759,-.0647,-1.2226;-5.1422,-.5377,.3661;3.2054,-.8391,.2382;3.3199,-1.8541,-1.666;3.1435,-2.9906,.16;-.9149,-.9769,2.9673;-1.0434,-2.136,3.3066;-2.2694,-4.5464,1.8088;-1.1104,-5.038,1.2442;-3.1924,-4.7513,1.2569;-2.3165,-4.5426,2.9001;.1327,-4.9364,1.9742;-1.006,-5.032,-.1917;-.0621,-5.0385,3.0501;.8131,-5.7477,1.6701;.6463,-3.9733,1.8045;-.1769,-5.679,-.5149;-1.9336,-5.4196,-.6398;-.8364,-4.0138,-.5965;.1001,-.4343,3.379;-1.9112,-.2828,3.08; chk=3fos_TMA_add2.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 31 16 16 16 12 1 1 12 1 1 12 1 1 12 12 12 19 19 19 19 19 19 19 19 19 11 1 12 14 1 1 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 11.0093053 1.0078250 12.0000000 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 1 1 0 1 1 0 1 1 0 0 0 1 1 1 1 1 1 1 1 1 3 1 0 2 1 1 0 0 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 2.7500000 1.0000000 3.6000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "3fos_TMA_add2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1131 A 993 A 993 1531 1131 102 101 2799.7445401906 41 41 41 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0359667955 0.000000 1.612483 0.000000 1.610876 2.504471 0.000000 1.622155 2.527836 2.447805 0.000000 2.662058 3.785197 1.410653 3.484037 0.000000 3.494427 4.304836 2.031180 4.371470 1.096763 0.000000 2.791148 3.990063 2.086907 3.876514 1.100066 1.782908 0.000000 2.671786 1.408674 3.066500 2.970204 4.456229 4.796638 4.936388 0.000000 3.257672 2.066700 3.170849 3.779049 4.444509 4.527699 4.997571 1.099819 0.000000 2.781581 2.086850 3.034933 2.488051 4.424202 4.834534 5.061195 1.099509 1.797168 0.000000 2.640784 3.186636 3.810983 1.409498 4.820241 5.749278 5.065909 3.581773 4.588184 3.119525 0.000000 3.137229 3.989116 4.329162 2.074525 5.094306 6.117930 5.184909 4.591010 5.572422 4.178236 1.099919 0.000000 2.777798 2.842290 4.178744 2.090377 5.300320 6.177984 5.443910 3.294346 4.372772 3.109324 1.100955 1.794480 0.000000 3.863149 4.163466 4.708130 2.363418 5.766430 6.602708 6.215830 4.061875 5.031307 3.288472 1.516315 2.142052 2.129091 0.000000 3.469060 4.809760 2.409162 3.662651 1.518569 2.139270 2.152703 5.346874 5.460608 5.020880 4.921172 5.021363 5.663863 5.657373 0.000000 3.817626 2.363221 4.524924 3.963929 5.909809 6.275889 6.285628 1.515840 2.139213 2.134123 4.084172 5.101889 3.454443 4.388187 6.797011 0.000000 4.904886 5.076200 5.935549 3.528962 6.990105 7.864407 7.342376 5.000595 6.031532 4.344597 2.326983 2.603159 2.549958 1.332336 6.884562 4.979657 0.000000 4.400350 5.012133 4.916558 2.778337 5.760124 6.587840 6.303626 4.902080 5.742192 3.986572 2.359797 2.621736 3.273350 1.327795 5.308990 5.470252 2.157641 0.000000 4.045817 3.914280 4.682534 2.743293 5.904229 6.573647 6.493467 3.371245 4.252247 2.488020 2.357874 3.284725 2.628897 1.338039 5.963321 3.579875 2.160372 2.152940 0.000000 3.274115 4.804832 2.830300 3.118729 2.359073 3.279889 2.651788 5.458229 5.826860 5.049469 4.136574 4.006664 4.980079 4.916057 1.333647 6.778284 6.032320 4.508715 5.494059 0.000000 4.034537 5.148992 2.806446 3.874836 2.362116 2.623158 3.290959 5.339515 5.371064 4.817564 5.147965 5.407030 5.964961 5.545729 1.330582 6.801361 6.832175 5.034793 5.663390 2.153041 0.000000 4.621025 5.977379 3.559950 4.939593 2.326817 2.589785 2.582912 6.588111 6.619605 6.324158 6.141852 6.114458 6.882319 6.912829 1.333985 8.049388 8.103850 6.484458 7.279203 2.161436 2.158955 0.000000 3.913335 2.753151 4.975263 3.754117 6.345373 6.902966 6.631262 2.356446 3.281023 2.628457 3.410968 4.350729 2.588515 3.673274 7.076417 1.335239 3.981953 4.915357 3.084723 6.801473 7.157984 8.353989 0.000000 4.891546 3.529706 5.350444 4.800590 6.740950 6.998000 7.263639 2.328308 2.596685 2.568942 4.912543 5.985640 4.405991 4.834558 7.529070 1.331989 5.373944 5.820082 3.740637 7.585283 7.314966 8.801610 2.160881 0.000000 4.360100 2.763607 5.093960 4.894672 6.383530 6.665742 6.602506 2.357142 2.617358 3.276128 5.038563 5.958511 4.269278 5.560486 7.473947 1.330906 6.073961 6.682855 4.867594 7.530467 7.623457 8.643590 2.153760 2.157979 0.000000 1.873015 2.922839 3.041540 2.961722 3.415456 4.329575 2.889441 4.266314 4.857145 4.545809 3.427164 3.381035 3.395660 4.915660 4.171337 5.100575 5.673824 5.465651 5.441845 3.713580 5.145525 4.982844 4.944032 6.337968 5.329768 0.000000 2.511628 3.156635 3.359065 3.931852 3.577893 4.273505 2.859845 4.548191 4.933538 5.057449 4.506402 4.564173 4.329924 5.971671 4.637622 5.353913 6.742984 6.574965 6.341818 4.468375 5.672663 5.291591 5.399036 6.621550 5.306811 1.214590 0.000000 3.995061 4.155834 3.551391 5.552843 3.334892 3.133424 2.865574 5.058528 4.741437 5.710182 6.619801 6.982736 6.549602 7.828475 4.798337 6.120691 8.869492 8.284912 7.782392 5.450567 5.611956 5.138459 6.795880 7.110710 5.868453 3.989781 3.091408 0.000000 4.090654 3.702982 3.782190 5.620528 4.026956 3.789949 3.820952 4.391663 3.927827 5.214152 6.613675 7.153687 6.382299 7.721693 5.545114 5.271191 8.721801 8.329868 7.475342 6.180758 6.150959 6.105663 6.104781 6.183308 4.843861 4.415851 3.560861 1.379756 0.000000 4.575304 4.876096 3.763223 6.017963 3.234976 2.723901 2.894376 5.631463 5.196982 6.165821 7.208394 7.566520 7.269196 8.335234 4.592863 6.820218 9.459093 8.648981 8.263969 5.459423 5.332296 4.727506 7.568037 7.703709 6.666915 4.728496 3.957202 1.094764 2.101762 0.000000 4.334299 4.602980 4.195769 5.926976 3.906187 3.901686 3.164126 5.690078 5.522129 6.368980 6.858365 7.085663 6.731625 8.185320 5.275417 6.638098 9.135844 8.681284 8.277100 5.747422 6.255315 5.517645 7.161855 7.735960 6.303040 3.831867 2.752761 1.092316 2.107596 1.873697 0.000000 4.113522 3.394420 4.347106 5.631588 4.872404 4.891808 4.578435 4.193035 3.943575 5.171819 6.361144 6.903995 5.902819 7.520310 6.357603 4.703510 8.352675 8.324507 7.290649 6.747342 7.007021 7.053986 5.407601 5.736620 4.017728 4.214415 3.316773 2.439198 1.445150 3.406685 2.647834 0.000000 4.277335 3.707961 3.622522 5.582277 4.034621 3.579047 4.213439 3.936589 3.173959 4.675522 6.680593 7.376454 6.527841 7.560654 5.474159 4.910665 8.643967 8.103139 7.103389 6.269643 5.771955 6.133307 5.958263 5.566453 4.637850 5.141147 4.541677 2.415349 1.439752 2.637776 3.393525 2.448885 0.000000 4.526100 4.044808 4.915002 6.092889 5.265256 5.372838 4.748634 5.042038 4.931112 5.988141 6.729168 7.123922 6.245902 8.010819 6.715840 5.496895 8.771230 8.819697 7.935130 7.007429 7.527432 7.298490 6.018159 6.619674 4.777352 4.150985 3.074607 2.579781 2.088117 3.618987 2.313136 1.098249 3.376514 0.000000 5.003734 4.026623 5.203440 6.432164 5.809791 5.726067 5.606204 4.555496 4.170452 5.605748 7.106063 7.732310 6.561141 8.163436 7.301934 4.821792 8.950372 9.034382 7.794410 7.741594 7.846557 8.019325 5.645112 5.707303 3.913174 5.237275 4.378267 3.311210 2.093990 4.148245 3.572021 1.101622 2.699621 1.781426 0.000000 3.315022 2.405975 3.840311 4.739238 4.622794 4.833930 4.421644 3.286010 3.256736 4.275719 5.360167 5.949943 4.841240 6.498085 6.023264 3.734021 7.284972 7.370193 6.275017 6.256710 6.621755 6.883219 4.338824 4.866577 3.147448 3.573189 2.913267 2.971493 2.129186 3.954883 3.209719 1.104549 2.799308 1.785500 1.787273 0.000000 4.993100 4.104243 4.503522 6.224842 5.073066 4.634816 5.274919 4.104790 3.234408 4.947166 7.213699 7.991018 6.938004 8.008890 6.489109 4.795542 9.023384 8.654073 7.416278 7.246107 6.697221 7.201626 5.952399 5.308622 4.325259 5.897469 5.282821 3.325814 2.092108 3.618548 4.187073 2.615897 1.100269 3.623981 2.399828 2.994486 0.000000 4.956630 4.619594 3.998795 6.205947 4.099745 3.378524 4.335491 4.794534 3.970082 5.392981 7.412869 8.071731 7.379577 8.252016 5.454358 5.873387 9.405838 8.656878 7.801957 6.431206 5.687405 5.927860 6.939842 6.431555 5.684832 5.812623 5.210479 2.621202 2.091159 2.372515 3.666930 3.366938 1.100681 4.154955 3.603886 3.837026 1.780218 0.000000 3.492986 2.936891 2.758217 4.634296 3.431686 3.106158 3.826446 3.016603 2.262254 3.639019 5.770693 6.524012 5.696758 6.554268 4.782052 4.175520 7.677208 7.058567 6.063527 5.521817 4.952714 5.616929 5.206886 4.804439 4.178398 4.682914 4.336325 2.849984 2.124187 3.087065 3.833551 2.898028 1.108693 3.866192 3.296146 2.822241 1.792859 1.783811 0.000000 2.428521 3.102459 3.914581 3.087490 4.514574 5.447014 4.089747 4.380296 5.164224 4.651766 3.023169 2.887541 2.729702 4.528016 5.155444 4.886108 5.032956 5.268767 5.151588 4.510947 6.017018 6.047260 4.435279 6.151045 5.114618 1.222317 2.051458 4.998939 5.216934 5.829252 4.790297 4.716266 5.925561 4.618741 5.626775 3.911737 6.538053 6.718636 5.430909 0.000000 2.456669 3.864650 3.238973 3.167069 3.209994 4.226360 2.607275 5.097032 5.662856 5.174580 3.695520 3.381810 3.979429 5.110347 3.582557 6.069300 5.904329 5.381910 5.815537 2.917900 4.687739 4.227229 5.879184 7.235862 6.434969 1.219476 2.058840 4.463527 5.159815 4.993297 4.282840 5.201593 5.837698 5.102626 6.266967 4.667712 6.711985 6.342294 5.347229 2.038998 0.000000 C9H17BF9NO3P(2) 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 0 382.8715897999998 AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;28,32,33,29/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);(2,3)/CRV:7.4,20.4;1.3/rA:41nP4OOOCHHCHHCHHCCCFFFFFFFFFB4HC3NHHCCHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s26;;s28;s28;s28;s29;s29;s32;s32;s32;s33;s33;s33;s26;s26;/rC:-.3704,.1827,.7388;.24,-1.2493,.3183;-1.3698,.4925,-.486;.8192,1.2112,.3406;-2.5987,1.1683,-.3336;-3.2883,.7751,-1.0904;-3.0382,.9994,.6606;.9333,-1.4926,-.8835;.2702,-1.9745,-1.6167;1.3499,-.5703,-1.3132;1.9997,1.2876,1.107;1.8865,2.0061,1.932;2.2935,.3086,1.5161;3.113,1.7615,.193;-2.4213,2.6587,-.5642;2.0802,-2.4341,-.5733;4.2568,1.8041,.8749;2.8718,2.9716,-.2974;3.2788,.9285,-.841;-1.5877,3.1943,.3285;-1.9403,2.918,-1.7774;-3.6044,3.2635,-.4461;2.9141,-1.9041,.3248;2.7684,-2.6792,-1.687;1.6448,-3.5943,-.088;-.9508,.2631,2.5178;-1.7798,-.6132,2.6592;-3.8704,-1.7426,.6817;-3.1243,-2.7906,.1832;-4.6253,-1.3304,.0044;-4.1036,-1.7743,1.7484;-2.2052,-3.4852,1.0557;-2.7772,-2.7651,-1.2139;-2.6144,-3.514,2.0745;-2.072,-4.5227,.71;-1.2118,-3.004,1.0944;-2.4275,-3.7571,-1.5365;-3.6594,-2.5032,-1.8178;-1.9844,-2.0228,-1.4365;.0966,.0764,3.1196;-1.3689,1.4039,2.6221; 0.2119433 0.1790590 0.1130886 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 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= 1101 1099 1099 1101 1101 MxSgAt= 41 MxSgA2= 41. 1 open 1 1 1 -1897.83372970029 -1898.03749243528 -0.203762734989 -1898.66345205458 -0.625959619299 -1898.66576111011 -0.002309055533 -1898.66579647936 -0.000035369249 -1898.66581862501 -0.000022145651 -1898.66581914796 -0.000000522949 -1898.66581926477 -0.000000116808 -1898.66581928681 -0.000000022043 -1898.66581929407 -0.000000007256 -1898.66581929637 -0.000000002303 -1898.66581929683 -0.000000000457 -1898.66581929688 -0.000000000055 -1898.66581929689 -0.000000000005 -1898.66581930 14 0.7546 1.891782547208e+03 -1.008993825463e+04 3.499781314728e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570281578 LenY= 1569001286 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7546 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 P O O O C H H C H H C H H C C C F F F F F F F F F B H C N H H C C H H H H H H H H 31 17 17 17 13 1 1 13 1 1 13 1 1 13 13 13 19 19 19 19 19 19 19 19 19 11 1 13 14 1 1 13 13 1 1 1 1 1 1 1 1 -0.00034 0.00218 0.00606 0.00023 0.00980 0.00010 0.00012 0.00028 -0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00242 0.00002 0.00000 0.00000 0.00000 0.00021 0.00074 -0.00004 0.00007 -0.00000 0.00009 0.00289 0.00104 0.09614 0.04039 -0.00389 -0.00611 -0.00615 -0.00016 0.00080 0.00198 0.00653 0.00024 0.00229 0.00622 0.00038 -0.00001 -0.61504 -1.32018 -3.67304 -0.14076 11.02254 0.43254 0.54674 0.31999 -0.12954 -0.00328 0.00152 0.00537 0.00437 0.00276 2.72610 0.02558 0.00240 0.00699 0.00368 0.86614 3.09602 -0.16654 0.28967 -0.01933 0.37621 4.14362 4.67084 108.07940 13.05134 -17.38089 -27.31687 -6.90952 -0.18368 3.58404 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 CECILIA 2025-06-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1898.6658193 S2=0.754623 S2-1=0. S2A=0.750013 RMSD=3.000e-09 Dipole=0.0326735,-0.9865527,-0.6532689 Quadrupole=-2.8286301,4.6219639,-1.7933337,2.5188629,2.4774587,5.3837341 PG=C01 [X(C9H17B1F9N1O3P1)] 0 -0.6046320177 -0.9806123589 1.1201330943 0 0.681623598 -1.8471804402 0.6788764119 0 -1.7243449692 -1.4918712338 0.0810096971 0 -0.3069474144 0.468509978 0.4546895041 0 -3.0880605546 -1.6296581083 0.4145311915 0 -3.4921060245 -2.457315535 -0.1809674751 0 -3.2271576336 -1.8657179674 1.4799290071 0 1.2435625053 -1.8290183203 -0.6127335724 0 0.9157200403 -2.7092947286 -1.1847777262 0 0.9828259791 -0.9135123102 -1.162993147 0 0.6774149603 1.3243476882 0.9887837627 0 0.2555883565 1.963753003 1.7781160506 0 1.5367139404 0.7675676283 1.393386152 0 1.1834967798 2.2045077016 -0.137453946 0 -3.853033467 -0.3637590535 0.0704861526 0 2.7509750429 -1.8813115152 -0.461926838 0 2.1489812776 2.9992145885 0.3223272786 0 0.2204563067 2.9650012135 -0.6446444756 0 1.6914176246 1.4713039715 -1.1348386338 0 -3.4028392055 0.68187589 0.7651712348 0 -3.7589955235 -0.0646901113 -1.2226355665 0 -5.142162603 -0.5376877891 0.3661398287 0 3.2054066014 -0.839123739 0.2382154946 0 3.319852647 -1.8541159705 -1.6660168089 0 3.1435180847 -2.9905718143 0.1599759664 0 -0.9148757442 -0.9768796666 2.967271897 0 -1.0434097272 -2.1359866482 3.306650269 0 -2.2693943379 -4.5464026005 1.8087657192 0 -1.1103628357 -5.0379874883 1.2442143713 0 -3.1924386599 -4.7512820343 1.256930916 0 -2.3164750589 -4.5425783573 2.9000596424 0 0.132742903 -4.9363646901 1.9741599648 0 -1.0060187657 -5.0319670051 -0.1917388463 0 -0.0621115461 -5.0384799677 3.0501498986 0 0.8131099985 -5.7476752102 1.6701108369 0 0.6463035052 -3.9732887052 1.804546902 0 -0.1768522149 -5.6789735383 -0.5149363531 0 -1.9336398493 -5.4195907003 -0.6398074209 0 -0.8363934293 -4.0138323089 -0.5964961561 0 0.1000795859 -0.4343198234 3.3790395489 0 -1.9111719857 -0.2827594729 3.0800250327