Gaussian 16 GINC-EXP-5-48 TVU3 Title Card Required ES64L-G16RevC.01 27-Feb-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 35 35 (5D, 7F) def2SVP RwB97XD def2SVP FTS # opt=(tight,ts,modredundant,noeigen,recalc=25,gdiis) freq wb97xd scrf=(solvent=methanol) nosymm def2svp 318.19391919999987 0 1 AuxInfo=1/0/N:1;2;3;6;9;18;22;25;26;27;28;30;32;13;14;15;16;17;35;21;12;4;5;7;8;10;11;19;20;23;24;29;31;33;34/rA:35nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.02,1.1369,-.0214;2.1823,-.1844,-.4071;1.7419,.7646,.6853;.8861,1.4053,.4572;1.8109,.4074,1.7158;2.4998,.899,-1.4154;3.2222,.6609,-2.2008;1.6685,1.5435,-1.7128;4.007,.2035,.2797;4.1246,-.1758,1.2972;4.7635,-.0644,-.4622;3.1949,3.6855,.2052;4.7673,3.9191,.7983;2.5886,3.718,1.8036;3.7662,3.9062,-1.3916;3.0606,5.2991,.2507;1.5643,3.7171,-.3942;2.0989,-1.6745,-.5224;1.0537,-1.8849,-.8216;2.7573,-2.0306,-1.3335;2.4161,-2.2475,.7069;2.0653,-3.6113,.8176;2.4981,-4.1936,-.0153;2.5429,-3.9573,1.7456;.5691,-3.8286,.8846;-.2265,-2.984,1.6688;-.0412,-4.8711,.1824;-1.6021,-3.1758,1.7575;.2383,-2.1584,2.2125;-1.4169,-5.0846,.2671;.563,-5.5307,-.4455;-2.176,-4.23,1.0551;-2.2323,-2.5229,2.3635;-1.9033,-5.896,-.2766;-3.4969,-4.4215,1.1374; g16 Output=BCP_TS_Methanol.log nprocshared=32 mem=60GB # opt=(tight,ts,modredundant,noeigen,recalc=25,gdiis) freq wb97xd scrf 1/5=1,7=10,10=4,11=1,18=120,19=11,26=3,38=1,71=25/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=2,72=3,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=3/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,19=11,26=3,71=25/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=2,72=3,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=3/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,7=10,11=1,18=20,19=11,26=3,71=25/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 99/9=1/99 Title Card Required Add virtual bond connecting atoms S12 and C1 Dist= 4.85D+00. Add virtual bond connecting atoms F17 and H4 Dist= 4.83D+00. Add virtual bond connecting atoms F17 and H8 Dist= 4.81D+00. The following ModRedundant input section has been read: B 1 9 B 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 1 1 1 1 1 2 2 2 3 3 4 6 6 8 9 9 12 12 12 12 12 18 18 18 21 22 22 22 25 25 26 26 27 27 28 28 30 30 32 2 3 6 9 12 3 6 18 4 5 17 7 8 17 10 11 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 34 35 1.6113 1.5072 1.5068 1.3914 2.5646 1.5126 1.5137 1.4969 1.0931 1.0928 2.5552 1.0933 1.0931 2.5444 1.0922 1.093 1.6967 1.7098 1.7103 1.6198 1.7376 1.1074 1.1037 1.3929 1.4126 1.1046 1.0996 1.5134 1.4005 1.3972 1.3918 1.0923 1.3948 1.0929 1.3907 1.0912 1.3883 1.0911 1.3373 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 3 3 3 6 6 9 1 3 3 6 1 1 2 2 4 3 1 1 2 2 7 6 1 1 10 1 1 1 1 13 13 13 14 14 15 15 16 4 4 8 2 2 2 19 19 20 18 21 21 21 23 23 24 22 22 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 6 6 6 6 6 8 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 18 18 18 18 18 18 21 22 22 22 22 22 22 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32 9 12 6 9 12 9 12 12 18 6 18 18 4 5 4 5 5 17 7 8 7 8 8 17 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 8 12 12 19 20 21 20 21 21 22 23 24 25 24 25 25 26 27 27 28 29 29 30 31 31 32 33 33 32 34 34 30 35 35 82.556 150.6321 95.856 109.5304 105.1799 109.8267 105.2 126.8115 149.7366 95.3422 131.6053 132.2865 114.9183 117.9948 116.4236 117.2248 115.9602 113.077 118.0924 114.9088 117.464 116.3391 115.8141 113.1894 120.7299 120.5607 118.2113 103.3519 94.4367 93.9292 85.6184 89.9566 89.945 85.9772 85.7201 89.3898 85.7189 89.3716 85.0523 53.8929 96.7594 97.1699 105.2255 110.1553 109.1983 107.6493 112.0389 112.3296 114.1937 110.6406 105.196 112.811 107.476 110.1817 110.2998 119.9844 121.1148 118.8987 120.9332 119.5309 119.5343 120.9671 119.8387 119.1941 118.6941 121.5806 119.7252 118.6524 121.5514 119.7935 121.85 119.0188 119.1306 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A74 A75 A76 A77 A78 A79 1 13 14 1 13 14 12 12 12 12 12 12 16 17 15 16 17 15 13 1 1 13 1 1 -1 -1 -1 -2 -2 -2 189.3291 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 188.9703 188.3659 179.7376 180.0559 178.1122 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 9 12 6 6 9 9 12 12 3 3 9 9 12 12 2 2 3 3 6 6 12 12 2 2 2 2 3 3 3 3 6 6 6 6 9 9 9 9 6 6 18 18 3 3 18 18 1 1 1 3 3 3 6 6 6 1 2 5 3 3 1 2 7 6 6 1 1 14 14 15 15 16 16 2 19 20 18 18 18 21 21 23 23 24 24 22 22 27 27 22 22 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 6 6 6 8 8 12 12 12 12 12 12 12 12 18 18 18 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 2 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 6 6 6 6 18 18 18 18 18 18 18 18 18 4 4 4 17 17 8 8 8 17 17 17 17 17 17 17 17 17 17 21 21 21 22 22 22 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 32 18 18 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 10 11 13 14 15 17 13 14 15 17 13 14 15 17 13 14 15 17 4 5 4 5 7 8 7 8 19 20 21 19 20 21 19 20 21 17 17 17 8 12 17 17 17 4 12 4 8 4 8 4 8 4 8 22 22 22 23 24 25 26 27 26 27 26 27 28 29 28 29 30 31 30 31 32 33 32 33 32 34 32 34 30 35 30 35 28 35 28 35 0.4754 -179.2561 -62.7015 154.7747 -176.1641 41.3121 44.8115 -97.7123 -154.981 62.6368 -41.7639 175.8539 97.5234 -44.8589 -94.0624 94.179 -41.9976 146.2439 -146.0596 42.1819 85.7731 -85.9854 179.5564 88.546 -89.5662 -0.4995 129.3622 38.3518 -139.7605 -50.6937 -130.0778 138.9118 -39.2004 49.8663 -0.1111 -91.1215 90.7663 179.833 60.75 -155.6044 -109.929 33.7166 155.6579 -60.7376 -33.7641 109.8403 174.9446 -69.2945 54.5097 79.2297 -165.0095 -41.2052 -88.1797 27.5812 151.3855 -22.6589 -95.2445 120.6478 74.9012 -19.062 23.241 95.7721 -120.02 -75.1649 17.9923 27.4419 -26.883 -67.055 -121.3799 121.4311 67.1062 -152.8118 152.8633 165.5387 49.3733 -71.9508 53.8242 169.5997 -70.1191 -42.2456 138.286 -166.4414 14.0902 75.0623 -104.4061 -179.2108 1.2515 0.2694 -179.2684 178.7327 -1.3923 -0.7413 179.1336 0.2792 -179.8612 179.817 -0.3235 0.6477 -179.9636 -179.2281 0.1606 -0.3783 179.8992 179.7595 0.037 -0.0793 179.643 -179.479 0.2432 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 35 1.00e+00 60 F Berny optimization. saddle point Step number 4 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01397 0.00069 0.00122 0.00168 0.00226 0.00333 0.00585 0.00639 0.00649 0.00994 0.01095 0.01187 0.01487 0.01527 0.01632 0.01686 0.01853 0.01856 0.02009 0.02129 0.02262 0.02353 0.02467 0.02536 0.02589 0.02810 0.03045 0.03479 0.03592 0.04398 0.04464 0.04861 0.05222 0.05302 0.05952 0.06134 0.06248 0.06847 0.07514 0.08056 0.09395 0.10214 0.10379 0.10458 0.10471 0.10800 0.10898 0.11093 0.11656 0.11895 0.12024 0.12264 0.12357 0.13059 0.13348 0.14135 0.15146 0.15615 0.17315 0.17581 0.18920 0.19260 0.19846 0.21319 0.22389 0.23495 0.23711 0.23737 0.24216 0.24917 0.25505 0.30310 0.30614 0.31186 0.31768 0.32393 0.32814 0.33091 0.33350 0.33427 0.34379 0.35150 0.36291 0.36359 0.36492 0.36659 0.36680 0.36825 0.36879 0.37132 0.39229 0.40656 0.43159 0.45024 0.46588 0.49561 0.49916 0.53774 0.54200 R5 A1 D6 D11 D46 1 0.55442 0.25812 -0.18503 0.18074 0.17787 D41 D5 D12 D45 D42 1 2 0.00001080 0.00000000 0.00000000 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.04701 2.84858 2.84794 2.62889 4.84040 2.85728 2.85956 2.82815 2.06581 2.06510 4.82112 2.06609 2.06578 4.79684 2.06396 2.06547 3.20576 3.23069 3.23173 3.06026 3.28389 2.09282 2.08583 2.63207 2.66950 2.08743 2.07791 2.85973 2.64654 2.64029 2.63012 2.06417 2.63578 2.06531 2.62807 2.06197 2.62354 2.06182 2.52681 1.44573 2.62609 1.67245 1.91375 1.83489 1.91916 1.83520 2.21136 2.60936 1.66459 2.29704 2.30919 2.00499 2.05938 2.03201 2.04636 2.02367 1.97611 2.06125 2.00461 2.05057 2.03066 2.02104 1.97880 2.10719 2.10431 2.06317 1.80171 1.64772 1.63914 1.49545 1.57007 1.56995 1.50122 1.49648 1.56026 1.49650 1.55984 1.48480 0.94281 1.68680 1.69502 1.83625 1.92282 1.90632 1.87855 1.95529 1.96053 1.99320 1.93105 1.83595 1.96869 1.87584 1.92312 1.92527 2.09390 2.11409 2.07516 2.11070 2.08622 2.08624 2.11128 2.09158 2.08033 2.07162 2.12204 2.08952 2.07090 2.12153 2.09071 2.12664 2.07728 2.07926 3.30293 3.29716 3.28686 3.13718 3.14255 3.10900 0.00832 -3.12846 -1.09633 2.70083 -3.07948 0.71768 0.77886 -1.70717 -2.70439 1.09543 -0.72572 3.07411 1.70388 -0.77948 -1.64085 1.64313 -0.73143 2.55256 -2.54904 0.73494 1.49779 -1.50142 3.13273 1.54456 -1.56444 -0.00982 2.25724 0.66907 -2.43993 -0.88531 -2.27201 2.42301 -0.68598 0.86863 -0.00292 -1.59108 1.58310 3.13772 1.06056 -2.71529 -1.92456 0.58277 2.71641 -1.06004 -0.58338 1.92335 3.04994 -1.21320 0.94807 1.38371 -2.87943 -0.71816 -1.54653 0.47352 2.63479 -0.39154 -1.65929 2.10827 1.30408 -0.33633 0.40299 1.66973 -2.09593 -1.30926 0.31504 0.48068 -0.46951 -1.16806 -2.11825 2.12084 1.17066 -2.66518 2.66782 2.88456 0.85725 -1.25978 0.93905 2.95971 -1.22412 -0.74111 2.40947 -2.90865 0.24193 1.30618 -1.82642 -3.12807 0.02128 0.00473 -3.12909 3.11979 -0.02388 -0.01291 3.12661 0.00481 -3.13936 3.13864 -0.00553 0.01125 -3.14089 -3.12828 0.00276 -0.00656 3.13982 3.13756 0.00075 -0.00137 3.13544 -3.13260 0.00421 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -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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0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.04701 2.84858 2.84794 2.62889 4.84041 2.85728 2.85956 2.82815 2.06581 2.06510 4.82109 2.06609 2.06578 4.79681 2.06396 2.06547 3.20576 3.23069 3.23173 3.06026 3.28389 2.09282 2.08583 2.63207 2.66950 2.08743 2.07791 2.85973 2.64654 2.64029 2.63012 2.06417 2.63578 2.06531 2.62807 2.06197 2.62354 2.06182 2.52681 1.44573 2.62608 1.67245 1.91375 1.83488 1.91915 1.83520 2.21137 2.60936 1.66459 2.29704 2.30919 2.00499 2.05938 2.03201 2.04636 2.02367 1.97612 2.06125 2.00461 2.05057 2.03066 2.02105 1.97880 2.10719 2.10431 2.06317 1.80172 1.64772 1.63914 1.49545 1.57007 1.56995 1.50122 1.49648 1.56026 1.49650 1.55984 1.48480 0.94282 1.68680 1.69503 1.83625 1.92282 1.90632 1.87855 1.95529 1.96053 1.99320 1.93105 1.83595 1.96869 1.87584 1.92312 1.92527 2.09390 2.11409 2.07516 2.11070 2.08622 2.08624 2.11128 2.09158 2.08033 2.07162 2.12204 2.08952 2.07090 2.12153 2.09071 2.12664 2.07728 2.07926 3.30293 3.29716 3.28686 3.13718 3.14255 3.10900 0.00833 -3.12846 -1.09633 2.70083 -3.07948 0.71768 0.77886 -1.70717 -2.70439 1.09543 -0.72572 3.07410 1.70388 -0.77948 -1.64085 1.64313 -0.73143 2.55255 -2.54904 0.73494 1.49779 -1.50142 3.13272 1.54456 -1.56444 -0.00982 2.25724 0.66907 -2.43992 -0.88531 -2.27201 2.42301 -0.68599 0.86863 -0.00292 -1.59109 1.58310 3.13772 1.06056 -2.71529 -1.92456 0.58278 2.71641 -1.06004 -0.58339 1.92335 3.04994 -1.21320 0.94807 1.38371 -2.87943 -0.71816 -1.54652 0.47353 2.63479 -0.39153 -1.65929 2.10828 1.30407 -0.33634 0.40298 1.66973 -2.09593 -1.30926 0.31505 0.48068 -0.46951 -1.16806 -2.11825 2.12085 1.17066 -2.66517 2.66782 2.88456 0.85726 -1.25977 0.93905 2.95972 -1.22411 -0.74112 2.40946 -2.90865 0.24192 1.30618 -1.82643 -3.12807 0.02128 0.00473 -3.12909 3.11979 -0.02387 -0.01291 3.12661 0.00481 -3.13936 3.13864 -0.00553 0.01125 -3.14089 -3.12828 0.00276 -0.00656 3.13982 3.13756 0.00075 -0.00137 3.13544 -3.13260 0.00421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000038 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.804639e-12 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 1 1 1 1 1 2 2 2 3 3 4 6 6 8 9 9 12 12 12 12 12 18 18 18 21 22 22 22 25 25 26 26 27 27 28 28 30 30 32 2 3 6 9 12 3 6 18 4 5 17 7 8 17 10 11 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 34 35 1.6124 1.5074 1.5071 1.3911 2.5614 1.512 1.5132 1.4966 1.0932 1.0928 2.5512 1.0933 1.0932 2.5384 1.0922 1.093 1.6964 1.7096 1.7102 1.6194 1.7378 1.1075 1.1038 1.3928 1.4126 1.1046 1.0996 1.5133 1.4005 1.3972 1.3918 1.0923 1.3948 1.0929 1.3907 1.0912 1.3883 1.0911 1.3371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 3 3 3 6 6 9 1 3 3 6 1 1 2 2 4 3 1 1 2 2 7 6 1 1 10 1 1 1 1 13 13 13 14 14 15 15 16 4 4 8 2 2 2 19 19 20 18 21 21 21 23 23 24 22 22 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 6 6 6 6 6 8 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 18 18 18 18 18 18 21 22 22 22 22 22 22 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32 9 12 6 9 12 9 12 12 18 6 18 18 4 5 4 5 5 17 7 8 7 8 8 17 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 8 12 12 19 20 21 20 21 21 22 23 24 25 24 25 25 26 27 27 28 29 29 30 31 31 32 33 33 32 34 34 30 35 35 82.8343 150.4636 95.8245 109.6497 105.1312 109.9596 105.1495 126.7017 149.5052 95.3743 131.6106 132.3066 114.8776 117.9936 116.4254 117.2477 115.9478 113.2228 118.1011 114.8558 117.489 116.3484 115.7973 113.3766 120.733 120.5681 118.2108 103.2304 94.4073 93.9158 85.6831 89.9582 89.9518 86.0134 85.7423 89.3965 85.743 89.3721 85.0729 54.019 96.6464 97.1177 105.2091 110.1698 109.2238 107.6332 112.0299 112.33 114.2019 110.6411 105.1921 112.7977 107.4778 110.1867 110.3101 119.9717 121.1286 118.8978 120.9343 119.5316 119.5326 120.9672 119.8389 119.1939 118.6948 121.5842 119.7208 118.6538 121.5545 119.7889 121.8476 119.0192 119.1326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 A75 A76 A77 A78 1 13 14 1 13 12 12 12 12 12 16 17 15 16 17 13 1 1 13 1 -1 -1 -1 -2 -2 189.2438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 188.9135 188.323 179.7473 180.0548 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 9 12 6 6 9 9 12 12 3 3 9 9 12 12 2 2 3 3 6 6 12 12 2 2 2 2 3 3 3 3 6 6 6 6 9 9 9 9 6 6 18 18 3 3 18 18 1 1 1 3 3 3 6 6 6 1 2 5 3 3 1 2 7 6 6 1 1 14 14 15 15 16 16 2 19 20 18 18 18 21 21 23 23 24 24 22 22 27 27 22 22 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 6 6 6 8 8 12 12 12 12 12 12 12 12 18 18 18 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 2 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 6 6 6 6 18 18 18 18 18 18 18 18 18 4 4 4 17 17 8 8 8 17 17 17 17 17 17 17 17 17 17 21 21 21 22 22 22 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 18 18 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 10 11 13 14 15 17 13 14 15 17 13 14 15 17 13 14 15 17 4 5 4 5 7 8 7 8 19 20 21 19 20 21 19 20 21 17 17 17 8 12 17 17 17 4 12 4 8 4 8 4 8 4 8 22 22 22 23 24 25 26 27 26 27 26 27 28 29 28 29 30 31 30 31 32 33 32 33 32 34 32 34 30 35 30 35 28 35 28 0.477 -179.2476 -62.8149 154.7461 -176.4412 41.1198 44.6254 -97.8136 -154.9504 62.7637 -41.5808 176.1332 97.625 -44.6609 -94.0137 94.1446 -41.9076 146.2507 -146.0491 42.1092 85.8169 -86.0248 179.4919 88.4968 -89.6356 -0.5629 129.3301 38.335 -139.7974 -50.7247 -130.1765 138.8284 -39.304 49.7687 -0.1673 -91.1624 90.7052 179.7779 60.7656 -155.5746 -110.2693 33.3905 155.6391 -60.7356 -33.4254 110.2 174.7488 -69.5111 54.3205 79.2807 -164.9791 -41.1476 -88.6094 27.1307 150.9623 -22.4333 -95.0704 120.795 74.718 -19.2705 23.0895 95.6687 -120.0878 -75.0153 18.0504 27.5407 -26.9008 -66.9251 -121.3665 121.5154 67.0739 -152.7035 152.8551 165.273 49.1171 -72.1798 53.8033 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 318.19391919999987 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3.409099 4.975042 2.151591 0.000000 8.580783 7.015867 7.641859 7.839712 7.568002 8.171536 8.539381 8.372932 8.509481 8.454952 8.861445 10.849969 11.900692 10.794306 11.368313 12.242423 10.205582 5.819042 5.006427 6.147172 5.737573 4.708272 4.726264 5.257153 3.425631 3.882747 2.174548 3.409877 4.975025 1.091070 2.498971 2.150101 4.295986 0.000000 8.635359 7.245868 7.373995 7.313554 7.182328 8.411065 9.062157 8.390076 8.852162 8.719012 9.474896 10.538118 11.728019 10.162290 11.326360 11.742848 9.692815 6.450475 5.565593 7.140013 6.314130 5.629807 6.109045 6.088208 4.116667 3.611642 3.613200 2.350777 4.497553 2.350065 4.496415 1.337128 2.589824 2.590779 0.000000 0.6643711 0.0940478 0.0886811 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4672103579. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 102 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 9.81D-02 8.99D-02. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 1.54D-02 3.17D-02. 102 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 7.71D-04 6.65D-03. 102 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 2.14D-05 6.24D-04. 102 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 2.52D-07 5.56D-05. 102 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 1.51D-09 4.62D-06. 101 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 8.26D-12 3.33D-07. 42 vectors produced by pass 7 Test12= 2.41D-14 1.00D-09 XBig12= 4.06D-14 1.87D-08. 2 vectors produced by pass 8 Test12= 2.41D-14 1.00D-09 XBig12= 1.94D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 757 with 108 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 204.342 7.954 188.454 -1.229 21.725 160.995 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 6 6 6 1 1 6 1 1 6 1 1 16 9 9 9 9 9 6 1 1 8 6 1 1 6 6 6 6 1 6 1 6 1 1 9 -0.000015146 0.000366232 0.000018056 0.000051552 -0.000126023 0.000007718 0.000014397 -0.000013763 -0.000028726 0.000011560 0.000026945 0.000007412 0.000005099 0.000009820 -0.000000738 -0.000011654 -0.000015432 0.000040436 0.000016028 0.000013587 -0.000013938 0.000016833 0.000027845 -0.000000976 -0.000051546 -0.000087456 -0.000013345 0.000005989 0.000008608 0.000003006 0.000020198 0.000025494 0.000016569 0.000014437 0.000285381 0.000038669 -0.000128101 -0.000098584 -0.000045615 0.000045097 -0.000088996 -0.000131887 -0.000040871 -0.000100998 0.000108199 -0.000009571 -0.000117195 -0.000006266 0.000090780 -0.000092668 0.000010813 -0.000045867 0.000031222 0.000049134 -0.000006680 -0.000028138 -0.000000483 0.000005420 -0.000018643 -0.000017149 0.000012187 0.000006607 -0.000044402 -0.000030512 -0.000001381 0.000032677 0.000010944 -0.000009012 -0.000008102 0.000006172 0.000003113 0.000000851 -0.000000031 -0.000002541 -0.000012073 -0.000011463 -0.000004349 -0.000005771 -0.000012075 0.000012524 0.000008537 0.000023158 0.000006252 -0.000005942 0.000002184 -0.000000848 0.000003748 0.000023607 0.000001922 -0.000006612 0.000003004 -0.000006470 -0.000000255 -0.000096093 -0.000019012 0.000006170 -0.000003687 -0.000007723 -0.000004649 -0.000001660 0.000002648 0.000004887 0.000086313 0.000011028 -0.000009954 0.000366232 0.000061348 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -1574.68290518 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT8048.600S 2026-02-27T19:27:24.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 16 17 18 21 22 25 26 27 28 30 32 35 C C C C C S F F F F F C O C C C C C C C F -0.105897 -0.334182 0.266291 0.274110 0.345529 1.378192 -0.443326 -0.452489 -0.452983 -0.352499 -0.455023 0.501477 -0.420534 0.410825 -0.175829 0.020277 0.015949 -0.043610 -0.046289 0.288365 -0.218352 -0.00000 -24.76929 -24.76513 -19.29085 -10.41759 -10.41208 -10.39232 -10.39077 -10.38529 -10.36309 -10.35833 -10.35461 -10.31982 -10.31869 -10.31814 -10.31571 -10.31545 -8.27660 -6.23049 -6.23045 -6.22321 -1.34402 -1.32107 -1.23744 -1.22926 -1.22652 -1.19678 -1.16745 -1.10921 -0.97088 -0.89043 -0.86035 -0.85825 -0.84751 -0.83287 -0.83094 -0.76858 -0.72587 -0.69960 -0.69003 -0.67781 -0.64478 -0.63718 -0.63690 -0.63178 -0.62027 -0.61726 -0.60836 -0.59729 -0.58488 -0.57139 -0.56861 -0.55688 -0.53687 -0.53494 -0.53424 -0.52591 -0.52350 -0.51990 -0.51347 -0.50013 -0.49786 -0.49392 -0.49181 -0.47831 -0.47419 -0.46184 -0.46091 -0.46051 -0.45918 -0.45767 -0.45010 -0.44464 -0.43815 -0.43123 -0.42412 -0.42300 -0.37397 -0.35008 -0.33023 -0.32621 -0.01090 0.03870 0.04289 0.05503 0.12844 0.13676 0.14560 0.15160 0.15592 0.15782 0.16369 0.17388 0.17828 0.18145 0.19075 0.19423 0.20119 0.20447 0.20928 0.22465 0.22813 0.23811 0.24100 0.24866 0.25116 0.26777 0.27387 0.29048 0.30325 0.31509 0.33412 0.36147 0.37147 0.38464 0.38679 0.41082 0.42942 0.45087 0.46062 0.47207 0.47864 0.48282 0.48825 0.50680 0.52156 0.52722 0.53111 0.53864 0.54529 0.54738 0.56410 0.57003 0.58023 0.60224 0.60672 0.61633 0.62196 0.63138 0.63465 0.65430 0.65857 0.67045 0.67689 0.68021 0.68365 0.69296 0.69695 0.70211 0.70317 0.71005 0.71867 0.72252 0.72810 0.72987 0.73735 0.74151 0.74331 0.75396 0.76238 0.76669 0.77269 0.78128 0.78456 0.79086 0.80211 0.81202 0.81966 0.83122 0.83252 0.84765 0.85539 0.88516 0.89672 0.90126 0.90774 0.91450 0.93120 0.95020 0.96380 0.97135 1.00302 1.02688 1.04419 1.05859 1.09637 1.10203 1.14859 1.17910 1.18537 1.20907 1.21715 1.22634 1.23253 1.23877 1.25017 1.25246 1.25772 1.26832 1.27245 1.28293 1.29158 1.30609 1.31013 1.31348 1.32114 1.32712 1.34030 1.34779 1.35976 1.36884 1.37908 1.38526 1.43489 1.44126 1.47434 1.50055 1.50595 1.50958 1.53622 1.54983 1.55497 1.56089 1.56720 1.57318 1.58378 1.59237 1.59597 1.61719 1.63006 1.66572 1.67083 1.69650 1.69873 1.70046 1.72889 1.73423 1.74454 1.75480 1.76380 1.78886 1.79585 1.80636 1.80997 1.81182 1.81906 1.83024 1.83865 1.84801 1.86232 1.86735 1.88444 1.89281 1.90096 1.91575 1.92497 1.93718 1.95307 1.96671 1.96855 1.97696 1.98862 2.00036 2.01119 2.01932 2.02640 2.04834 2.05248 2.05271 2.06663 2.08197 2.10721 2.11550 2.12568 2.15081 2.17000 2.18252 2.19308 2.20033 2.22928 2.24832 2.25795 2.26861 2.29022 2.31067 2.31930 2.32362 2.34072 2.34868 2.35934 2.38857 2.41172 2.42207 2.43371 2.44613 2.45269 2.47203 2.48729 2.50430 2.54725 2.58207 2.60978 2.62799 2.66955 2.68179 2.70089 2.70457 2.71447 2.75313 2.78641 2.80503 2.81643 2.82621 2.85715 2.87464 2.91648 2.92041 2.94198 2.95521 2.96790 2.97772 2.99935 3.01675 3.03441 3.07141 3.10585 3.13474 3.13592 3.13772 3.14384 3.14647 3.15200 3.16000 3.16430 3.16881 3.18495 3.18885 3.19204 3.19222 3.19434 3.20170 3.20317 3.20674 3.20735 3.21703 3.21927 3.25112 3.25297 3.25944 3.26370 3.26974 3.30777 3.36580 3.40420 3.42015 3.51572 3.51717 3.54716 3.58027 3.60050 3.65607 3.66879 3.72391 3.97758 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C H H C H H C H H S F F F F F C H H O C H H C C C C H C H C H H F -0.108908 -0.332979 0.063691 0.097568 0.105318 0.070883 0.103282 0.100306 0.070827 0.138067 0.136852 1.378632 -0.443208 -0.452415 -0.452934 -0.352185 -0.455026 0.355776 0.084019 0.061543 -0.420576 0.302377 0.038809 0.069478 -0.175753 -0.018146 -0.023367 -0.092604 0.038492 -0.094929 0.039420 0.288356 0.048957 0.048598 -0.218223 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 16 17 18 21 22 25 26 27 28 30 32 35 C C C C C S F F F F F C O C C C C C C C F -0.108908 -0.332979 0.266578 0.274471 0.345747 1.378632 -0.443208 -0.452415 -0.452934 -0.352185 -0.455026 0.501338 -0.420576 0.410664 -0.175753 0.020346 0.016053 -0.043647 -0.046330 0.288356 -0.218223 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 204.496 7.921 188.346 -1.131 21.747 161.199 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2908 -17.4290 -2.4571 17.6037 -137.9793 -177.8436 -124.3612 -59.9708 -5.6290 1.7294 8.7488 -31.1156 22.3668 -59.9708 -5.6290 1.7294 -606.8763 -241.1668 -143.2561 -358.8519 -136.8405 -71.4076 -199.4392 11.7662 -91.5130 -18.1058 -5543.4816 -9482.2475 -816.4507 -2712.9285 25.0022 -2891.0319 528.7447 59.4145 375.4487 -3134.0106 -1020.4501 -1721.6044 130.0556 45.6622 -712.9604 0 -1574.6829052 5.676E-9 1.62E-6 6.504491,-23.1336535,16.6291625,-44.5867949,-4.1849962,1.2857993 C01[X(C13H14F6O1S1)] -0.1144234 -6.8570887 -0.9667074 0.|0.|0.|0.|0.|0. -0.000000615 0.000000678 0.000000806 0.000000529 -0.000000052 0.000000306 -0.000001302 0.000000312 -0.000000562 -0.000001258 -0.000000148 -0.000001993 -0.000002341 0.000000874 -0.000000300 0.000001302 -0.000000441 0.000000331 0.000002354 -0.000000488 0.000001343 0.000001404 -0.000000897 -0.000001012 -0.000000479 0.000001089 0.000002521 -0.000001572 0.000001737 0.000002915 0.000000526 0.000001048 0.000003514 -0.000002124 0.000000706 -0.000000237 -0.000002859 0.000001771 0.000001548 -0.000004018 0.000001248 -0.000001048 -0.000000133 0.000000199 0.000000266 -0.000002811 0.000000724 -0.000001282 -0.000001265 -0.000000484 -0.000002304 0.000001343 -0.000000163 0.000001154 0.000001851 -0.000000806 -0.000000047 0.000002541 -0.000000221 0.000002111 0.000000192 0.000000597 0.000001767 0.000000569 0.000000521 0.000002073 0.000001904 0.000000288 0.000002907 -0.000000384 0.000001233 0.000002831 0.000000650 -0.000000106 0.000000343 -0.000000756 -0.000000103 -0.000001082 0.000001956 -0.000000774 0.000000066 -0.000000759 -0.000000700 -0.000002726 -0.000001825 0.000000364 -0.000000950 0.000001933 -0.000001391 -0.000001523 0.000003085 -0.000000846 0.000001153 0.000000594 -0.000001325 -0.000002899 -0.000001836 -0.000000677 -0.000003837 0.000003030 -0.000001883 -0.000001713 0.000000575 -0.000001887 -0.000004439 318.19391919999987 AuxInfo=1/0/N:1;2;3;6;9;18;22;25;26;27;28;30;32;13;14;15;16;17;35;21;12;4;5;7;8;10;11;19;20;23;24;29;31;33;34/rA:35nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0191,1.1348,-.021;2.1808,-.186,-.4116;1.7381,.7615,.6804;.8838,1.4038,.4504;1.803,.403,1.7106;2.5037,.8976,-1.4172;3.2287,.6596,-2.2002;1.6747,1.544,-1.717;4.0078,.2051,.2846;4.1221,-.1739,1.3025;4.7679,-.0611,-.4543;3.1886,3.6805,.2064;4.7579,3.913,.8072;2.5747,3.711,1.8017;3.7675,3.9019,-1.3875;3.0537,5.2936,.2525;1.5607,3.7115,-.401;2.1018,-1.6761,-.5267;1.0572,-1.8893,-.8265;2.7614,-2.0306,-1.3376;2.4197,-2.2486,.7026;2.0672,-3.6119,.815;2.498,-4.1954,-.0182;2.5459,-3.9577,1.7425;.5709,-3.8269,.8844;-.2214,-2.983,1.6728;-.0429,-4.866,.1803;-1.5972,-3.1724,1.7638;.2461,-2.1602,2.2183;-1.4189,-5.0769,.2671;.5587,-5.525,-.4507;-2.1747,-4.2232,1.0592;-2.2248,-2.5202,2.3731;-1.9081,-5.8857,-.278;-3.4957,-4.4124,1.1436; Gaussian 16 GINC-EXP-5-48 TVU3 Title Card Required ES64L-G16RevC.01 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/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 0 318.19391919999987 AuxInfo=1/0/N:1;2;3;6;9;18;22;25;26;27;28;30;32;13;14;15;16;17;35;21;12;4;5;7;8;10;11;19;20;23;24;29;31;33;34/rA:35nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0191,1.1348,-.021;2.1808,-.186,-.4116;1.7381,.7615,.6804;.8838,1.4038,.4504;1.803,.403,1.7106;2.5037,.8976,-1.4172;3.2287,.6596,-2.2002;1.6747,1.544,-1.717;4.0078,.2051,.2846;4.1221,-.1739,1.3025;4.7679,-.0611,-.4543;3.1886,3.6805,.2064;4.7579,3.913,.8072;2.5747,3.711,1.8017;3.7675,3.9019,-1.3875;3.0537,5.2936,.2525;1.5607,3.7115,-.401;2.1018,-1.6761,-.5267;1.0572,-1.8893,-.8265;2.7614,-2.0306,-1.3376;2.4197,-2.2486,.7026;2.0672,-3.6119,.815;2.498,-4.1954,-.0182;2.5459,-3.9577,1.7425;.5709,-3.8269,.8844;-.2214,-2.983,1.6728;-.0429,-4.866,.1803;-1.5972,-3.1724,1.7638;.2461,-2.1602,2.2183;-1.4189,-5.0769,.2671;.5587,-5.525,-.4507;-2.1747,-4.2232,1.0592;-2.2248,-2.5202,2.3731;-1.9081,-5.8857,-.278;-3.4957,-4.4124,1.1436; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 1 1 1 1 1 2 2 2 3 3 4 6 6 8 9 9 12 12 12 12 12 18 18 18 21 22 22 22 25 25 26 26 27 27 28 28 30 30 32 2 3 6 9 12 3 6 18 4 5 17 7 8 17 10 11 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 34 35 1.6124 1.5074 1.5071 1.3911 2.5614 1.512 1.5132 1.4966 1.0932 1.0928 2.5512 1.0933 1.0932 2.5384 1.0922 1.093 1.6964 1.7096 1.7102 1.6194 1.7378 1.1075 1.1038 1.3928 1.4126 1.1046 1.0996 1.5133 1.4005 1.3972 1.3918 1.0923 1.3948 1.0929 1.3907 1.0912 1.3883 1.0911 1.3371 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 3 3 3 6 6 9 1 3 3 6 1 1 2 2 4 3 1 1 2 2 7 6 1 1 10 1 1 1 1 13 13 13 14 14 15 15 16 4 4 8 2 2 2 19 19 20 18 21 21 21 23 23 24 22 22 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 6 6 6 6 6 8 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 18 18 18 18 18 18 21 22 22 22 22 22 22 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32 9 12 6 9 12 9 12 12 18 6 18 18 4 5 4 5 5 17 7 8 7 8 8 17 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 8 12 12 19 20 21 20 21 21 22 23 24 25 24 25 25 26 27 27 28 29 29 30 31 31 32 33 33 32 34 34 30 35 35 82.8343 150.4636 95.8245 109.6497 105.1312 109.9596 105.1495 126.7017 149.5052 95.3743 131.6106 132.3066 114.8776 117.9936 116.4254 117.2477 115.9478 113.2228 118.1011 114.8558 117.489 116.3484 115.7973 113.3766 120.733 120.5681 118.2108 103.2304 94.4073 93.9158 85.6831 89.9582 89.9518 86.0134 85.7423 89.3965 85.743 89.3721 85.0729 54.019 96.6464 97.1177 105.2091 110.1698 109.2238 107.6332 112.0299 112.33 114.2019 110.6411 105.1921 112.7977 107.4778 110.1867 110.3101 119.9717 121.1286 118.8978 120.9343 119.5316 119.5326 120.9672 119.8389 119.1939 118.6948 121.5842 119.7208 118.6538 121.5545 119.7889 121.8476 119.0192 119.1326 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A74 A75 A76 A77 A78 A79 1 13 14 1 13 14 12 12 12 12 12 12 16 17 15 16 17 15 13 1 1 13 1 1 -1 -1 -1 -2 -2 -2 189.2438 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 188.9135 188.323 179.7473 180.0548 178.1324 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 9 12 6 6 9 9 12 12 3 3 9 9 12 12 2 2 3 3 6 6 12 12 2 2 2 2 3 3 3 3 6 6 6 6 9 9 9 9 6 6 18 18 3 3 18 18 1 1 1 3 3 3 6 6 6 1 2 5 3 3 1 2 7 6 6 1 1 14 14 15 15 16 16 2 19 20 18 18 18 21 21 23 23 24 24 22 22 27 27 22 22 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 6 6 6 8 8 12 12 12 12 12 12 12 12 18 18 18 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 2 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 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27.1307 150.9623 -22.4333 -95.0704 120.795 74.718 -19.2705 23.0895 95.6687 -120.0878 -75.0153 18.0504 27.5407 -26.9008 -66.9251 -121.3665 121.5154 67.0739 -152.7035 152.8551 165.273 49.1171 -72.1798 53.8033 169.5792 -70.137 -42.4627 138.0522 -166.6532 13.8617 74.8387 -104.6464 -179.2253 1.2195 0.2713 -179.2839 178.7507 -1.368 -0.7398 179.1415 0.2754 -179.8722 179.8306 -0.317 0.6447 -179.9598 -179.2373 0.1581 -0.3758 179.8982 179.769 0.043 -0.0783 179.6474 -179.4847 0.241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.01396 0.00076 0.00130 0.00179 0.00237 0.00344 0.00583 0.00642 0.00656 0.01010 0.01094 0.01199 0.01492 0.01531 0.01627 0.01689 0.01853 0.01856 0.02013 0.02131 0.02260 0.02354 0.02473 0.02542 0.02589 0.02811 0.03045 0.03474 0.03592 0.04398 0.04466 0.04860 0.05222 0.05298 0.05952 0.06135 0.06237 0.06857 0.07540 0.08061 0.09392 0.10213 0.10378 0.10462 0.10472 0.10800 0.10900 0.11095 0.11661 0.11909 0.12021 0.12287 0.12366 0.13071 0.13370 0.14151 0.15103 0.15604 0.17350 0.17589 0.18922 0.19318 0.19849 0.21342 0.22397 0.23536 0.23719 0.23739 0.24213 0.24919 0.25530 0.30283 0.30616 0.31189 0.31777 0.32412 0.32811 0.33089 0.33338 0.33423 0.34381 0.35119 0.36293 0.36357 0.36495 0.36665 0.36689 0.36825 0.36879 0.37134 0.39232 0.40666 0.43170 0.45033 0.46603 0.49565 0.49921 0.53779 0.54198 R5 A1 D6 D11 D46 1 0.55489 0.25787 -0.18451 0.18077 0.17811 D41 D5 D12 D45 D42 Angle between quadratic step and forces= 66.81 degrees. 1 2 0.00001098 0.00000000 0.00000000 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.04701 2.84858 2.84794 2.62889 4.84040 2.85728 2.85956 2.82815 2.06581 2.06510 4.82112 2.06609 2.06578 4.79684 2.06396 2.06547 3.20576 3.23069 3.23173 3.06026 3.28389 2.09282 2.08583 2.63207 2.66950 2.08743 2.07791 2.85973 2.64654 2.64029 2.63012 2.06417 2.63578 2.06531 2.62807 2.06197 2.62354 2.06182 2.52681 1.44573 2.62609 1.67245 1.91375 1.83489 1.91916 1.83520 2.21136 2.60936 1.66459 2.29704 2.30919 2.00499 2.05938 2.03201 2.04636 2.02367 1.97611 2.06125 2.00461 2.05057 2.03066 2.02104 1.97880 2.10719 2.10431 2.06317 1.80171 1.64772 1.63914 1.49545 1.57007 1.56995 1.50122 1.49648 1.56026 1.49650 1.55984 1.48480 0.94281 1.68680 1.69502 1.83625 1.92282 1.90632 1.87855 1.95529 1.96053 1.99320 1.93105 1.83595 1.96869 1.87584 1.92312 1.92527 2.09390 2.11409 2.07516 2.11070 2.08622 2.08624 2.11128 2.09158 2.08033 2.07162 2.12204 2.08952 2.07090 2.12153 2.09071 2.12664 2.07728 2.07926 3.30293 3.29716 3.28686 3.13718 3.14255 3.10900 0.00832 -3.12846 -1.09633 2.70083 -3.07948 0.71768 0.77886 -1.70717 -2.70439 1.09543 -0.72572 3.07411 1.70388 -0.77948 -1.64085 1.64313 -0.73143 2.55256 -2.54904 0.73494 1.49779 -1.50142 3.13273 1.54456 -1.56444 -0.00982 2.25724 0.66907 -2.43993 -0.88531 -2.27201 2.42301 -0.68598 0.86863 -0.00292 -1.59108 1.58310 3.13772 1.06056 -2.71529 -1.92456 0.58277 2.71641 -1.06004 -0.58338 1.92335 3.04994 -1.21320 0.94807 1.38371 -2.87943 -0.71816 -1.54653 0.47352 2.63479 -0.39154 -1.65929 2.10827 1.30408 -0.33633 0.40299 1.66973 -2.09593 -1.30926 0.31504 0.48068 -0.46951 -1.16806 -2.11825 2.12084 1.17066 -2.66518 2.66782 2.88456 0.85725 -1.25978 0.93905 2.95971 -1.22412 -0.74111 2.40947 -2.90865 0.24193 1.30618 -1.82642 -3.12807 0.02128 0.00473 -3.12909 3.11979 -0.02388 -0.01291 3.12661 0.00481 -3.13936 3.13864 -0.00553 0.01125 -3.14089 -3.12828 0.00276 -0.00656 3.13982 3.13756 0.00075 -0.00137 3.13544 -3.13260 0.00421 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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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0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.04701 2.84858 2.84794 2.62889 4.84041 2.85728 2.85957 2.82815 2.06581 2.06510 4.82109 2.06609 2.06578 4.79681 2.06396 2.06547 3.20576 3.23069 3.23173 3.06026 3.28389 2.09282 2.08583 2.63207 2.66950 2.08743 2.07791 2.85973 2.64654 2.64029 2.63012 2.06417 2.63578 2.06531 2.62807 2.06197 2.62354 2.06182 2.52681 1.44573 2.62608 1.67245 1.91375 1.83488 1.91915 1.83520 2.21137 2.60936 1.66459 2.29704 2.30919 2.00499 2.05938 2.03201 2.04636 2.02367 1.97612 2.06125 2.00461 2.05057 2.03066 2.02105 1.97880 2.10719 2.10431 2.06317 1.80172 1.64772 1.63914 1.49545 1.57007 1.56995 1.50122 1.49648 1.56026 1.49650 1.55984 1.48480 0.94282 1.68680 1.69503 1.83625 1.92282 1.90632 1.87855 1.95529 1.96053 1.99320 1.93105 1.83595 1.96869 1.87584 1.92312 1.92527 2.09390 2.11409 2.07516 2.11070 2.08622 2.08624 2.11128 2.09158 2.08033 2.07162 2.12204 2.08952 2.07090 2.12153 2.09071 2.12664 2.07728 2.07926 3.30294 3.29716 3.28686 3.13719 3.14255 3.10900 0.00833 -3.12846 -1.09633 2.70083 -3.07947 0.71768 0.77886 -1.70717 -2.70439 1.09543 -0.72573 3.07410 1.70388 -0.77948 -1.64085 1.64313 -0.73143 2.55255 -2.54904 0.73494 1.49779 -1.50142 3.13272 1.54456 -1.56444 -0.00982 2.25724 0.66907 -2.43992 -0.88531 -2.27201 2.42301 -0.68598 0.86863 -0.00292 -1.59109 1.58310 3.13772 1.06056 -2.71529 -1.92456 0.58278 2.71641 -1.06003 -0.58339 1.92335 3.04994 -1.21320 0.94807 1.38371 -2.87943 -0.71816 -1.54652 0.47353 2.63480 -0.39153 -1.65929 2.10827 1.30407 -0.33634 0.40298 1.66973 -2.09593 -1.30926 0.31505 0.48068 -0.46951 -1.16806 -2.11825 2.12085 1.17066 -2.66517 2.66782 2.88456 0.85726 -1.25977 0.93905 2.95972 -1.22411 -0.74112 2.40946 -2.90865 0.24192 1.30617 -1.82643 -3.12807 0.02128 0.00473 -3.12909 3.11979 -0.02387 -0.01291 3.12661 0.00481 -3.13936 3.13864 -0.00553 0.01125 -3.14089 -3.12828 0.00276 -0.00656 3.13982 3.13756 0.00075 -0.00137 3.13544 -3.13260 0.00421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000043 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.404805e-12 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 1 1 1 1 1 2 2 2 3 3 4 6 6 8 9 9 12 12 12 12 12 18 18 18 21 22 22 22 25 25 26 26 27 27 28 28 30 30 32 2 3 6 9 12 3 6 18 4 5 17 7 8 17 10 11 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 34 35 1.6124 1.5074 1.5071 1.3911 2.5614 1.512 1.5132 1.4966 1.0932 1.0928 2.5512 1.0933 1.0932 2.5384 1.0922 1.093 1.6964 1.7096 1.7102 1.6194 1.7378 1.1075 1.1038 1.3928 1.4126 1.1046 1.0996 1.5133 1.4005 1.3972 1.3918 1.0923 1.3948 1.0929 1.3907 1.0912 1.3883 1.0911 1.3371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 3 3 3 6 6 9 1 3 3 6 1 1 2 2 4 3 1 1 2 2 7 6 1 1 10 1 1 1 1 13 13 13 14 14 15 15 16 4 4 8 2 2 2 19 19 20 18 21 21 21 23 23 24 22 22 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 6 6 6 6 6 8 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 18 18 18 18 18 18 21 22 22 22 22 22 22 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32 9 12 6 9 12 9 12 12 18 6 18 18 4 5 4 5 5 17 7 8 7 8 8 17 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 8 12 12 19 20 21 20 21 21 22 23 24 25 24 25 25 26 27 27 28 29 29 30 31 31 32 33 33 32 34 34 30 35 35 82.8343 150.4636 95.8245 109.6497 105.1312 109.9596 105.1495 126.7017 149.5052 95.3743 131.6106 132.3066 114.8776 117.9936 116.4254 117.2477 115.9478 113.2228 118.1011 114.8558 117.489 116.3484 115.7973 113.3766 120.733 120.5681 118.2108 103.2304 94.4073 93.9158 85.6831 89.9582 89.9518 86.0134 85.7423 89.3965 85.743 89.3721 85.0729 54.019 96.6464 97.1177 105.2091 110.1698 109.2238 107.6332 112.0299 112.33 114.2019 110.6411 105.1921 112.7977 107.4778 110.1867 110.3101 119.9717 121.1286 118.8978 120.9343 119.5316 119.5326 120.9672 119.8389 119.1939 118.6948 121.5842 119.7208 118.6538 121.5545 119.7889 121.8476 119.0192 119.1326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 A75 A76 A77 A78 1 13 14 1 13 12 12 12 12 12 16 17 15 16 17 13 1 1 13 1 -1 -1 -1 -2 -2 189.2438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 188.9135 188.323 179.7473 180.0548 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 9 12 6 6 9 9 12 12 3 3 9 9 12 12 2 2 3 3 6 6 12 12 2 2 2 2 3 3 3 3 6 6 6 6 9 9 9 9 6 6 18 18 3 3 18 18 1 1 1 3 3 3 6 6 6 1 2 5 3 3 1 2 7 6 6 1 1 14 14 15 15 16 16 2 19 20 18 18 18 21 21 23 23 24 24 22 22 27 27 22 22 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 6 6 6 8 8 12 12 12 12 12 12 12 12 18 18 18 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 2 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 6 6 6 6 18 18 18 18 18 18 18 18 18 4 4 4 17 17 8 8 8 17 17 17 17 17 17 17 17 17 17 21 21 21 22 22 22 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 18 18 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 10 11 13 14 15 17 13 14 15 17 13 14 15 17 13 14 15 17 4 5 4 5 7 8 7 8 19 20 21 19 20 21 19 20 21 17 17 17 8 12 17 17 17 4 12 4 8 4 8 4 8 4 8 22 22 22 23 24 25 26 27 26 27 26 27 28 29 28 29 30 31 30 31 32 33 32 33 32 34 32 34 30 35 30 35 28 35 28 0.477 -179.2476 -62.8149 154.7461 -176.4412 41.1198 44.6254 -97.8136 -154.9504 62.7637 -41.5808 176.1332 97.625 -44.6609 -94.0137 94.1446 -41.9076 146.2507 -146.0491 42.1092 85.8169 -86.0248 179.4919 88.4968 -89.6356 -0.5629 129.3301 38.335 -139.7974 -50.7247 -130.1765 138.8284 -39.304 49.7687 -0.1673 -91.1624 90.7052 179.7779 60.7656 -155.5746 -110.2693 33.3905 155.6391 -60.7356 -33.4254 110.2 174.7488 -69.5111 54.3205 79.2807 -164.9791 -41.1476 -88.6094 27.1307 150.9623 -22.4333 -95.0704 120.795 74.718 -19.2705 23.0895 95.6687 -120.0878 -75.0153 18.0504 27.5407 -26.9008 -66.9251 -121.3665 121.5154 67.0739 -152.7035 152.8551 165.273 49.1171 -72.1798 53.8033 169.5792 -70.137 -42.4627 138.0522 -166.6532 13.8617 74.8387 -104.6464 -179.2253 1.2195 0.2713 -179.2839 178.7507 -1.368 -0.7398 179.1415 0.2754 -179.8722 179.8306 -0.317 0.6447 -179.9598 -179.2373 0.1581 -0.3758 179.8982 179.769 0.043 -0.0783 179.6474 -179.4847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 35 35 35 1.00e+00 60 F 0.000000 1.612410 0.000000 1.507404 1.512009 0.000000 2.203126 2.225400 1.093181 0.000000 2.238946 2.234589 1.092803 1.853291 0.000000 1.507063 1.513216 2.237093 2.523514 3.243302 0.000000 2.240279 2.238863 3.245041 3.616343 4.170527 1.093330 0.000000 2.202549 2.225575 2.522624 2.311415 3.614833 1.093163 1.852199 0.000000 1.391149 1.993880 2.370209 3.350116 2.633183 2.374421 2.643473 3.352963 0.000000 2.163598 2.589816 2.635501 3.701570 2.424359 3.341302 3.709763 4.249548 1.092201 0.000000 2.162524 2.590520 3.338314 4.248588 3.700391 2.640650 2.436611 3.706626 1.093000 1.875150 0.000000 2.561431 4.043202 3.293772 3.248822 3.863184 3.293907 3.862603 3.249048 3.571479 4.114480 4.114677 0.000000 3.380493 4.992878 4.366609 4.629477 4.676254 4.372878 4.687004 4.635770 3.818911 4.165543 4.169517 1.696417 0.000000 3.186957 4.498974 3.264491 3.163641 3.398037 4.275752 5.074927 4.229389 4.080052 4.211413 4.912120 1.709606 2.407561 0.000000 3.175509 4.492308 4.272728 4.234818 5.069441 3.259404 3.385769 3.169899 4.064410 4.896251 4.192479 1.710159 2.407819 3.410295 0.000000 4.167938 5.588330 4.738542 4.458521 5.254363 4.734506 5.246054 4.454278 5.177288 5.668996 5.666702 1.619420 2.262381 2.265873 2.266276 0.000000 2.985069 3.946586 3.146939 2.551228 3.932412 3.136933 3.915876 2.538378 4.330487 4.955704 4.951972 1.737761 3.423796 2.424867 2.424732 2.271328 0.000000 2.999716 1.496590 2.744325 3.453047 3.068821 2.752869 3.086396 3.459465 2.798205 3.112024 3.117966 5.514662 6.330244 5.887801 5.884635 7.077435 5.416178 0.000000 3.693681 2.082285 3.124335 3.536256 3.499779 3.195031 3.619290 3.600243 3.785130 4.107265 4.153362 6.052502 7.073278 6.369823 6.418591 7.532940 5.639545 1.107473 0.000000 3.437998 2.144120 3.593825 4.303156 4.016563 2.940617 2.863515 3.755359 3.030426 3.502780 2.947096 5.931563 6.626667 6.546509 6.017411 7.500572 5.940663 1.103772 1.784767 0.000000 3.511410 2.356361 3.086384 3.970127 2.902978 3.794569 4.187837 4.559898 2.952483 2.750014 3.411355 5.999240 6.591101 6.062069 6.634182 7.582146 6.121954 1.392830 2.079337 2.080024 0.000000 4.912847 3.640591 4.387859 5.166250 4.122066 5.050605 5.355924 5.757427 4.314681 4.034888 4.638179 7.403141 7.991454 7.406493 8.012369 8.977616 7.440944 2.355577 2.584956 2.759675 1.412638 0.000000 5.355646 4.041121 5.063280 5.846007 4.961581 5.281674 5.372737 6.041890 4.662171 4.533774 4.736594 7.909319 8.457814 8.113549 8.309789 9.509154 7.971508 2.600514 2.836775 2.548834 2.077469 1.104621 0.000000 5.409989 4.358815 4.904315 5.760018 4.423685 5.793089 6.109918 6.557147 4.646702 4.122586 4.994683 7.817609 8.228956 7.669032 8.547645 9.384326 8.023892 3.248494 3.618660 3.639678 2.004677 1.099580 1.777317 0.000000 5.606410 4.186540 4.738943 5.257954 4.482530 5.599444 6.058626 6.068904 5.331881 5.111833 5.795524 7.979518 8.800156 7.853472 8.666784 9.473510 7.711018 2.993452 2.630177 3.600262 2.437683 1.513303 2.159621 2.157385 0.000000 5.506915 4.235335 4.341207 4.686124 3.945263 5.659798 6.338109 5.964836 5.475134 5.186008 6.160773 7.627620 8.549719 7.255701 8.525138 9.013677 7.231428 3.455849 3.012883 4.343522 2.907927 2.523686 3.424022 2.934769 1.400486 0.000000 6.739843 5.215062 5.923729 6.343593 5.788917 6.500440 6.848477 6.901948 6.491122 6.373602 6.828857 9.137009 10.025499 9.112930 9.687707 10.621259 8.745448 3.908305 3.329298 4.266980 3.631535 2.535406 2.635351 3.157144 1.397182 2.409286 0.000000 6.561085 5.284305 5.270088 5.368616 4.934407 6.595543 7.327124 6.713063 6.709078 6.474194 7.423955 8.502443 9.565864 8.049110 9.421033 9.776947 7.877017 4.600861 3.924532 5.469879 4.256216 3.810728 4.581750 4.216981 2.429499 1.391801 2.791296 0.000000 4.853954 3.815274 3.623208 4.029148 3.041690 5.259615 6.030757 5.589992 4.846028 4.450587 5.656459 6.842472 7.696182 6.329873 7.883537 8.204050 6.562466 3.348546 3.162599 4.357458 2.651337 2.719007 3.770208 2.957450 2.159298 1.092314 3.399680 2.151515 0.000000 7.639665 6.110590 6.650187 6.880089 6.518802 7.342929 7.784284 7.572512 7.572934 7.470988 7.997236 9.895711 10.920785 9.774064 10.500239 11.293924 9.303848 4.958947 4.181851 5.415701 4.787950 3.820991 4.024983 4.376042 2.429621 2.791860 1.394797 2.428801 3.884163 0.000000 7.112749 5.580089 6.495443 6.994677 6.431269 6.779886 6.959779 7.267683 6.728369 6.663829 6.897212 9.596311 10.406304 9.718122 10.001981 11.124843 9.290869 4.147415 3.688879 4.224806 3.940621 2.745486 2.390735 3.348984 2.160124 3.402826 1.092914 3.884149 4.306143 2.151050 0.000000 7.539931 6.118186 6.348302 6.433372 6.135866 7.364966 7.978841 7.468956 7.644149 7.490428 8.234900 9.589610 10.692166 9.276877 10.359189 10.888395 8.890773 5.224094 4.410004 5.909047 5.013470 4.292699 4.795319 4.777192 2.779539 2.393726 2.393736 1.390713 3.385215 1.388317 3.383166 0.000000 6.825621 5.710684 5.416580 5.362636 5.020711 6.957486 7.795314 6.960762 7.115782 6.850921 7.933450 8.511613 9.622690 7.886041 9.554698 9.665140 7.801275 5.276449 4.626814 6.234680 4.943284 4.694824 5.552422 5.022374 3.426362 2.172216 3.882253 1.091150 2.501807 3.409099 4.975042 2.151591 0.000000 8.580783 7.015867 7.641859 7.839712 7.568002 8.171536 8.539381 8.372932 8.509481 8.454952 8.861445 10.849969 11.900692 10.794306 11.368313 12.242423 10.205582 5.819042 5.006427 6.147172 5.737573 4.708272 4.726264 5.257153 3.425631 3.882747 2.174548 3.409877 4.975025 1.091070 2.498971 2.150101 4.295986 0.000000 8.635359 7.245868 7.373995 7.313554 7.182328 8.411065 9.062157 8.390076 8.852162 8.719012 9.474896 10.538118 11.728019 10.162290 11.326360 11.742848 9.692815 6.450475 5.565593 7.140013 6.314130 5.629807 6.109045 6.088208 4.116667 3.611642 3.613200 2.350777 4.497553 2.350065 4.496415 1.337128 2.589824 2.590779 0.000000 0.6643711 0.0940478 0.0886811 1 -1574.68290518 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4672103579. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 8.80D+01 3.64D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 9.66D+00 3.17D-01. 105 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 2.87D-01 6.90D-02. 105 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 3.70D-03 8.65D-03. 105 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 5.70D-05 9.64D-04. 105 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 3.78D-07 7.39D-05. 104 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 2.31D-09 4.96D-06. 40 vectors produced by pass 7 Test12= 2.41D-14 1.00D-09 XBig12= 1.17D-11 4.19D-07. 3 vectors produced by pass 8 Test12= 2.41D-14 1.00D-09 XBig12= 5.92D-14 2.97D-08. 3 vectors produced by pass 9 Test12= 2.41D-14 1.00D-09 XBig12= 2.96D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 780 with 108 vectors. Isotropic polarizability for W= 0.000000 211.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5547.500S 2026-02-27T19:30:20.000 -24.76929 -24.76513 -19.29085 -10.41759 -10.41208 -10.39232 -10.39077 -10.38529 -10.36309 -10.35833 -10.35461 -10.31981 -10.31869 -10.31814 -10.31571 -10.31545 -8.27660 -6.23049 -6.23045 -6.22321 -1.34402 -1.32107 -1.23744 -1.22926 -1.22652 -1.19678 -1.16745 -1.10921 -0.97088 -0.89043 -0.86035 -0.85825 -0.84751 -0.83287 -0.83094 -0.76858 -0.72587 -0.69960 -0.69003 -0.67781 -0.64478 -0.63718 -0.63690 -0.63178 -0.62027 -0.61726 -0.60836 -0.59729 -0.58488 -0.57139 -0.56861 -0.55688 -0.53687 -0.53494 -0.53424 -0.52591 -0.52350 -0.51990 -0.51347 -0.50013 -0.49786 -0.49392 -0.49181 -0.47831 -0.47419 -0.46184 -0.46091 -0.46051 -0.45918 -0.45767 -0.45010 -0.44464 -0.43815 -0.43123 -0.42412 -0.42300 -0.37397 -0.35008 -0.33023 -0.32621 -0.01090 0.03870 0.04289 0.05503 0.12844 0.13676 0.14560 0.15160 0.15592 0.15782 0.16369 0.17388 0.17828 0.18145 0.19075 0.19423 0.20119 0.20447 0.20928 0.22465 0.22813 0.23811 0.24100 0.24866 0.25116 0.26777 0.27387 0.29048 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1.70046 1.72889 1.73423 1.74454 1.75480 1.76380 1.78886 1.79585 1.80636 1.80997 1.81182 1.81906 1.83024 1.83865 1.84801 1.86232 1.86735 1.88444 1.89281 1.90096 1.91575 1.92497 1.93718 1.95307 1.96671 1.96855 1.97696 1.98862 2.00036 2.01119 2.01932 2.02640 2.04834 2.05248 2.05271 2.06663 2.08197 2.10721 2.11550 2.12568 2.15081 2.17000 2.18252 2.19308 2.20033 2.22928 2.24832 2.25795 2.26861 2.29022 2.31067 2.31930 2.32362 2.34072 2.34868 2.35934 2.38857 2.41172 2.42207 2.43371 2.44613 2.45269 2.47203 2.48729 2.50430 2.54725 2.58207 2.60978 2.62799 2.66955 2.68179 2.70089 2.70457 2.71447 2.75313 2.78641 2.80503 2.81643 2.82621 2.85715 2.87464 2.91648 2.92041 2.94198 2.95521 2.96790 2.97772 2.99935 3.01675 3.03441 3.07141 3.10585 3.13474 3.13592 3.13772 3.14384 3.14647 3.15200 3.16000 3.16430 3.16881 3.18495 3.18885 3.19204 3.19222 3.19434 3.20170 3.20317 3.20674 3.20735 3.21703 3.21927 3.25112 3.25297 3.25944 3.26370 3.26974 3.30777 3.36580 3.40420 3.42015 3.51572 3.51717 3.54716 3.58027 3.60050 3.65607 3.66879 3.72391 3.97758 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C H H C H H C H H S F F F F F C H H O C H H C C C C H C H C H H F -0.108908 -0.332979 0.063692 0.097568 0.105318 0.070882 0.103282 0.100306 0.070828 0.138067 0.136852 1.378632 -0.443208 -0.452416 -0.452934 -0.352185 -0.455026 0.355776 0.084019 0.061543 -0.420576 0.302377 0.038809 0.069478 -0.175753 -0.018147 -0.023366 -0.092603 0.038492 -0.094929 0.039420 0.288356 0.048957 0.048598 -0.218223 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 16 17 18 21 22 25 26 27 28 30 32 35 C C C C C S F F F F F C O C C C C C C C F -0.108908 -0.332979 0.266578 0.274470 0.345747 1.378632 -0.443208 -0.452416 -0.452934 -0.352185 -0.455026 0.501338 -0.420576 0.410664 -0.175753 0.020346 0.016054 -0.043647 -0.046331 0.288356 -0.218223 0.00000 224.830 16.987 237.857 -6.130 25.181 171.615 204.496 7.921 188.346 -1.131 21.747 161.199 -328.6567 -3.9830 -0.0010 -0.0007 -0.0006 2.8483 12.6399 12.9179 23.4995 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -328.6550 12.6242 23.0647 31.6099 36.8061 42.8478 54.1924 81.2845 86.3801 100.9241 131.3556 156.4692 177.5964 227.9216 269.2291 272.9989 275.6729 285.1840 323.4810 343.9926 351.1069 370.9354 424.9449 432.8059 445.0239 462.5471 480.8310 482.4960 488.0304 493.2860 514.2903 538.4252 550.6771 587.4201 649.4155 663.9748 673.2418 701.7044 723.7590 746.0704 770.4050 782.7488 816.5596 837.3695 851.2771 860.6408 876.4072 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