Gaussian 16 GINC-A2 TYSONVU Title Card Required ES64L-G16RevC.01 9-Jun-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=acetonitrile) 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=MeCN_BCP_TS.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=2,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=2/2 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=2,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 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) -0.01393 0.00043 0.00117 0.00155 0.00228 0.00343 0.00610 0.00637 0.00647 0.00994 0.01097 0.01247 0.01488 0.01526 0.01632 0.01718 0.01853 0.01856 0.02009 0.02128 0.02262 0.02353 0.02467 0.02536 0.02589 0.02811 0.03046 0.03485 0.03591 0.04398 0.04463 0.04861 0.05222 0.05304 0.05952 0.06134 0.06247 0.06848 0.07513 0.08056 0.09393 0.10212 0.10375 0.10458 0.10470 0.10800 0.10898 0.11091 0.11656 0.11883 0.12021 0.12264 0.12358 0.13062 0.13353 0.14136 0.15145 0.15616 0.17314 0.17581 0.18920 0.19252 0.19845 0.21323 0.22389 0.23485 0.23710 0.23737 0.24215 0.24913 0.25498 0.30310 0.30613 0.31185 0.31765 0.32394 0.32813 0.33091 0.33349 0.33426 0.34378 0.35150 0.36291 0.36358 0.36492 0.36658 0.36680 0.36825 0.36879 0.37132 0.39229 0.40653 0.43158 0.45020 0.46587 0.49561 0.49915 0.53774 0.54201 R5 A1 D6 D11 D46 1 0.55492 0.25776 -0.18463 0.18039 0.17727 D41 D5 D12 D45 D42 1 2 0.00001340 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 3.04644 2.84846 2.84781 2.62904 4.84205 2.85758 2.85984 2.82830 2.06579 2.06510 4.82317 2.06608 2.06576 4.79988 2.06396 2.06547 3.20592 3.23078 3.23180 3.06048 3.28379 2.09278 2.08580 2.63208 2.66946 2.08742 2.07791 2.85976 2.64653 2.64030 2.63014 2.06417 2.63579 2.06530 2.62805 2.06198 2.62354 2.06183 2.52687 1.44435 2.62691 1.67261 1.91315 1.83511 1.91850 1.83546 2.21193 2.61052 1.66443 2.29701 2.30909 2.00519 2.05938 2.03200 2.04625 2.02373 1.97539 2.06121 2.00487 2.05045 2.03062 2.02113 1.97789 2.10717 2.10428 2.06317 1.80233 1.64784 1.63923 1.49511 1.57006 1.56992 1.50104 1.49637 1.56023 1.49638 1.55983 1.48470 0.94221 1.68735 1.69533 1.83632 1.92275 1.90620 1.87863 1.95533 1.96052 1.99316 1.93105 1.83597 1.96875 1.87583 1.92310 1.92523 2.09396 2.11403 2.07516 2.11070 2.08622 2.08625 2.11127 2.09158 2.08033 2.07161 2.12203 2.08954 2.07089 2.12151 2.09073 2.12665 2.07727 2.07925 3.30337 3.29744 3.28707 3.13716 3.14255 3.10889 0.00832 -3.12847 -1.09577 2.70097 -3.07810 0.71864 0.77978 -1.70667 -2.70455 1.09481 -0.72664 3.07272 1.70339 -0.78044 -1.64109 1.64332 -0.73188 2.55254 -2.54909 0.73533 1.49755 -1.50122 3.13296 1.54472 -1.56417 -0.00959 2.25733 0.66910 -2.43980 -0.88522 -2.27159 2.42336 -0.68553 0.86904 -0.00269 -1.59093 1.58336 3.13794 1.06048 -2.71544 -1.92286 0.58441 2.71651 -1.06004 -0.58508 1.92156 3.05080 -1.21224 0.94890 1.38334 -2.87969 -0.71856 -1.54448 0.47566 2.63680 -0.39261 -1.66011 2.10758 1.30496 -0.33539 0.40375 1.67025 -2.09558 -1.31001 0.31470 0.48024 -0.46939 -1.16863 -2.11826 2.12050 1.17087 -2.66564 2.66792 2.88567 0.85832 -1.25884 0.93910 2.95977 -1.22408 -0.74014 2.41052 -2.90769 0.24296 1.30719 -1.82534 -3.12800 0.02143 0.00473 -3.12902 3.11971 -0.02399 -0.01292 3.12657 0.00482 -3.13931 3.13857 -0.00556 0.01127 -3.14091 -3.12824 0.00277 -0.00657 3.13982 3.13752 0.00072 -0.00137 3.13542 -3.13257 0.00422 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 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 3.04643 2.84846 2.84781 2.62905 4.84206 2.85758 2.85984 2.82830 2.06579 2.06510 4.82315 2.06608 2.06576 4.79987 2.06396 2.06547 3.20592 3.23078 3.23180 3.06048 3.28379 2.09278 2.08580 2.63208 2.66946 2.08742 2.07791 2.85976 2.64653 2.64030 2.63014 2.06417 2.63579 2.06530 2.62805 2.06198 2.62354 2.06183 2.52687 1.44434 2.62690 1.67261 1.91315 1.83511 1.91850 1.83546 2.21193 2.61052 1.66443 2.29701 2.30909 2.00519 2.05938 2.03200 2.04625 2.02373 1.97539 2.06121 2.00487 2.05045 2.03062 2.02113 1.97789 2.10717 2.10428 2.06317 1.80233 1.64784 1.63923 1.49511 1.57006 1.56992 1.50104 1.49637 1.56023 1.49638 1.55983 1.48470 0.94221 1.68735 1.69533 1.83632 1.92275 1.90620 1.87863 1.95533 1.96052 1.99316 1.93105 1.83597 1.96875 1.87583 1.92310 1.92523 2.09396 2.11403 2.07516 2.11070 2.08622 2.08625 2.11127 2.09158 2.08033 2.07161 2.12203 2.08954 2.07089 2.12151 2.09073 2.12665 2.07727 2.07925 3.30337 3.29744 3.28707 3.13716 3.14255 3.10889 0.00832 -3.12847 -1.09577 2.70097 -3.07810 0.71864 0.77978 -1.70667 -2.70455 1.09481 -0.72664 3.07271 1.70339 -0.78043 -1.64109 1.64332 -0.73188 2.55254 -2.54909 0.73532 1.49755 -1.50122 3.13296 1.54472 -1.56417 -0.00959 2.25733 0.66910 -2.43980 -0.88522 -2.27159 2.42336 -0.68553 0.86905 -0.00269 -1.59092 1.58337 3.13795 1.06048 -2.71544 -1.92286 0.58441 2.71651 -1.06004 -0.58508 1.92156 3.05081 -1.21223 0.94891 1.38335 -2.87969 -0.71856 -1.54448 0.47567 2.63681 -0.39261 -1.66011 2.10758 1.30496 -0.33539 0.40375 1.67025 -2.09558 -1.31000 0.31471 0.48024 -0.46939 -1.16863 -2.11826 2.12050 1.17087 -2.66564 2.66792 2.88568 0.85833 -1.25883 0.93910 2.95977 -1.22408 -0.74013 2.41053 -2.90769 0.24297 1.30720 -1.82533 -3.12800 0.02143 0.00473 -3.12902 3.11971 -0.02399 -0.01292 3.12657 0.00482 -3.13931 3.13857 -0.00556 0.01127 -3.14091 -3.12824 0.00277 -0.00657 3.13982 3.13752 0.00072 -0.00137 3.13542 -3.13257 0.00422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000052 0.000013 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.891130e-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 1.6121 1.5073 1.507 1.3912 2.5623 1.5122 1.5134 1.4967 1.0932 1.0928 2.5523 1.0933 1.0932 2.54 1.0922 1.093 1.6965 1.7097 1.7102 1.6195 1.7377 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 1.3372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 82.7549 150.5107 95.8333 109.6155 105.144 109.9218 105.1639 126.734 149.5717 95.365 131.6089 132.3013 114.8891 117.9939 116.4249 117.2413 115.9512 113.1817 118.0989 114.8704 117.4821 116.3458 115.8021 113.3249 120.732 120.5662 118.2107 103.2659 94.4143 93.9207 85.6636 89.9576 89.9499 86.0033 85.7359 89.3947 85.7363 89.3719 85.067 53.9846 96.6778 97.1352 105.2135 110.1657 109.217 107.6378 112.0323 112.3298 114.1995 110.6412 105.1933 112.8009 107.4774 110.1854 110.3073 119.9749 121.1251 118.8981 120.934 119.5314 119.533 120.9671 119.8388 119.194 118.6946 121.5832 119.7221 118.6534 121.5536 119.7902 121.8483 119.019 119.1321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 189.2693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 188.9295 188.335 179.7459 180.0549 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 0.4768 -179.2479 -62.7828 154.7545 -176.3624 41.1749 44.678 -97.7847 -154.9592 62.7279 -41.6334 176.0537 97.5972 -44.7157 -94.0277 94.1553 -41.9334 146.2495 -146.0519 42.131 85.8033 -86.0138 179.5052 88.506 -89.6206 -0.5497 129.3356 38.3365 -139.7901 -50.7193 -130.1525 138.8483 -39.2782 49.7926 -0.1542 -91.1533 90.7201 179.7909 60.761 -155.5831 -110.1717 33.4841 155.6447 -60.7356 -33.5224 110.0973 174.7981 -69.456 54.368 79.2597 -164.9944 -41.1703 -88.4924 27.2535 151.0775 -22.4949 -95.1175 120.7554 74.7688 -19.2165 23.1331 95.6986 -120.0677 -75.0578 18.0312 27.5157 -26.8941 -66.9576 -121.3674 121.4957 67.0858 -152.7298 152.8604 165.3366 49.1782 -72.1263 53.8063 169.5822 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3.409109 4.975045 2.151599 0.000000 8.582726 7.017818 7.644641 7.842057 7.571558 8.172761 8.540095 8.373619 8.509893 8.455544 8.860896 10.853454 11.904617 10.798987 11.370919 12.246081 10.208997 5.819894 5.008068 6.147131 5.737939 4.708241 4.726285 5.256637 3.425632 3.882758 2.174541 3.409888 4.975036 1.091072 2.498959 2.150117 4.296009 0.000000 8.637250 7.247393 7.376667 7.315520 7.186300 8.411560 9.062119 8.389718 8.853039 8.720514 9.474835 10.541728 11.732548 10.167610 11.328631 11.746614 9.695702 6.450620 5.565736 7.139370 6.314284 5.629851 6.109042 6.088182 4.116697 3.611677 3.613227 2.350798 4.497589 2.350090 4.496440 1.337163 2.589855 2.590812 0.000000 0.6646922 0.0939901 0.0886328 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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= 9.80D-02 8.89D-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 3.15D-02. 102 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 7.70D-04 6.59D-03. 102 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 2.14D-05 6.20D-04. 102 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 2.52D-07 5.49D-05. 102 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 1.50D-09 4.55D-06. 101 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 8.24D-12 3.27D-07. 43 vectors produced by pass 7 Test12= 2.41D-14 1.00D-09 XBig12= 4.05D-14 1.86D-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= 5.27D-16 Solved reduced A of dimension 758 with 108 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 204.334 7.954 188.413 -1.229 21.721 160.990 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 -0.000011081 0.000262640 0.000013111 0.000037079 -0.000090405 0.000005689 0.000010075 -0.000009837 -0.000020744 0.000008052 0.000019295 0.000004953 0.000003201 0.000007229 -0.000000603 -0.000008056 -0.000011142 0.000029106 0.000011969 0.000009671 -0.000009865 0.000012293 0.000019825 -0.000000922 -0.000037157 -0.000062486 -0.000009100 0.000004003 0.000006533 0.000002686 0.000014741 0.000018609 0.000012679 0.000009778 0.000204805 0.000027556 -0.000092449 -0.000070282 -0.000032358 0.000031560 -0.000063606 -0.000094744 -0.000029372 -0.000072362 0.000077694 -0.000007521 -0.000083867 -0.000004715 0.000064946 -0.000066495 0.000007253 -0.000032752 0.000022376 0.000035655 -0.000004379 -0.000020348 -0.000000366 0.000004287 -0.000013513 -0.000011943 0.000008847 0.000005123 -0.000031703 -0.000021798 -0.000001083 0.000023850 0.000008263 -0.000006383 -0.000005229 0.000004386 0.000002471 0.000001154 -0.000000011 -0.000001843 -0.000008544 -0.000008350 -0.000003194 -0.000004455 -0.000008418 0.000008888 0.000006222 0.000016610 0.000004299 -0.000004805 0.000001247 -0.000000551 0.000002522 0.000017509 0.000001318 -0.000004882 0.000002833 -0.000004873 -0.000000011 -0.000068853 -0.000014080 0.000003743 -0.000003029 -0.000005671 -0.000004026 -0.000000604 0.000001408 0.000003122 0.000062152 0.000007533 -0.000007980 0.000262640 0.000044010 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 4 -1574.68305839 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT8323.500S Tue Jun 9 20:15:28 2026 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 -0.106079 -0.334070 0.266272 0.274184 0.345791 1.378213 -0.443415 -0.452577 -0.453063 -0.352597 -0.455094 0.501695 -0.420574 0.410934 -0.175873 0.020341 0.016036 -0.043685 -0.046344 0.288318 -0.218413 -0.00000 -24.76941 -24.76525 -19.29072 -10.41748 -10.41211 -10.39225 -10.39066 -10.38523 -10.36297 -10.35829 -10.35458 -10.31972 -10.31861 -10.31805 -10.31564 -10.31538 -8.27670 -6.23059 -6.23055 -6.22331 -1.34411 -1.32102 -1.23753 -1.22937 -1.22664 -1.19690 -1.16733 -1.10928 -0.97080 -0.89032 -0.86023 -0.85817 -0.84743 -0.83283 -0.83105 -0.76847 -0.72578 -0.69953 -0.68997 -0.67774 -0.64471 -0.63729 -0.63701 -0.63181 -0.62016 -0.61717 -0.60826 -0.59726 -0.58476 -0.57134 -0.56857 -0.55676 -0.53683 -0.53501 -0.53435 -0.52592 -0.52346 -0.51983 -0.51341 -0.50011 -0.49794 -0.49389 -0.49176 -0.47824 -0.47426 -0.46191 -0.46102 -0.46063 -0.45918 -0.45765 -0.45019 -0.44470 -0.43807 -0.43136 -0.42403 -0.42299 -0.37384 -0.35001 -0.33021 -0.32632 -0.01077 0.03890 0.04298 0.05514 0.12847 0.13668 0.14572 0.15166 0.15598 0.15771 0.16368 0.17392 0.17839 0.18157 0.19080 0.19433 0.20132 0.20455 0.20934 0.22470 0.22821 0.23822 0.24104 0.24869 0.25120 0.26787 0.27392 0.29057 0.30337 0.31515 0.33419 0.36153 0.37156 0.38472 0.38685 0.41092 0.42948 0.45100 0.46077 0.47218 0.47874 0.48290 0.48830 0.50684 0.52167 0.52735 0.53118 0.53865 0.54534 0.54745 0.56408 0.57009 0.58023 0.60228 0.60679 0.61640 0.62204 0.63131 0.63470 0.65442 0.65863 0.67054 0.67693 0.68032 0.68372 0.69300 0.69696 0.70216 0.70324 0.71010 0.71876 0.72258 0.72819 0.72995 0.73742 0.74160 0.74343 0.75399 0.76231 0.76672 0.77278 0.78134 0.78462 0.79085 0.80219 0.81206 0.81967 0.83132 0.83248 0.84773 0.85549 0.88510 0.89676 0.90127 0.90774 0.91433 0.93132 0.95036 0.96373 0.97142 1.00296 1.02688 1.04432 1.05868 1.09650 1.10217 1.14869 1.17902 1.18554 1.20913 1.21723 1.22624 1.23242 1.23889 1.25004 1.25242 1.25756 1.26824 1.27228 1.28281 1.29145 1.30602 1.31014 1.31351 1.32120 1.32717 1.34032 1.34781 1.35963 1.36877 1.37916 1.38529 1.43486 1.44118 1.47439 1.50073 1.50589 1.50963 1.53626 1.54978 1.55496 1.56091 1.56711 1.57321 1.58384 1.59244 1.59584 1.61717 1.63005 1.66561 1.67088 1.69643 1.69879 1.70048 1.72876 1.73422 1.74452 1.75475 1.76380 1.78897 1.79588 1.80643 1.81005 1.81190 1.81914 1.83032 1.83876 1.84810 1.86241 1.86743 1.88462 1.89299 1.90107 1.91564 1.92495 1.93729 1.95313 1.96667 1.96864 1.97706 1.98868 2.00044 2.01121 2.01920 2.02639 2.04836 2.05251 2.05263 2.06664 2.08207 2.10729 2.11563 2.12572 2.15095 2.17006 2.18288 2.19321 2.20059 2.22932 2.24840 2.25799 2.26872 2.29028 2.31069 2.31941 2.32380 2.34080 2.34878 2.35969 2.38866 2.41180 2.42215 2.43377 2.44617 2.45278 2.47188 2.48731 2.50440 2.54735 2.58190 2.60984 2.62793 2.66964 2.68186 2.70091 2.70460 2.71456 2.75321 2.78680 2.80494 2.81649 2.82632 2.85721 2.87492 2.91653 2.92041 2.94206 2.95528 2.96803 2.97789 2.99944 3.01700 3.03448 3.07155 3.10597 3.13470 3.13580 3.13762 3.14372 3.14641 3.15188 3.16004 3.16418 3.16870 3.18484 3.18889 3.19191 3.19210 3.19423 3.20158 3.20309 3.20674 3.20718 3.21706 3.21919 3.25097 3.25281 3.25953 3.26356 3.26958 3.30762 3.36554 3.40421 3.42032 3.51562 3.51687 3.54683 3.58040 3.60058 3.65608 3.66848 3.72370 3.97759 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 -0.108239 -0.333213 0.063492 0.097584 0.105396 0.070706 0.103413 0.100324 0.070816 0.138135 0.136996 1.378531 -0.443327 -0.452523 -0.453025 -0.352372 -0.455096 0.355872 0.084031 0.061692 -0.420605 0.302411 0.038913 0.069490 -0.175812 -0.018160 -0.023390 -0.092676 0.038550 -0.094998 0.039502 0.288312 0.048964 0.048624 -0.218320 -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 -0.108239 -0.333213 0.266472 0.274444 0.345947 1.378531 -0.443327 -0.452523 -0.453025 -0.352372 -0.455096 0.501595 -0.420605 0.410814 -0.175812 0.020391 0.016112 -0.043711 -0.046374 0.288312 -0.218320 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 204.443 7.930 188.332 -1.156 21.739 161.143 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2928 -17.4463 -2.4608 17.6214 -138.0243 -177.9566 -124.3704 -60.0852 -5.6390 1.7332 8.7595 -31.1728 22.4133 -60.0852 -5.6390 1.7332 -607.1702 -241.8839 -143.2624 -359.2114 -137.2225 -71.4359 -199.4828 11.7459 -91.5456 -18.1178 -5546.9941 -9489.9092 -816.0169 -2716.7264 24.6595 -2895.7113 528.7920 59.2777 375.5442 -3137.3758 -1020.7598 -1722.6141 130.0232 45.5774 -713.6622 0 -1574.6830584 5.94E-9 1.503E-6 6.5124657,-23.1762326,16.6637669,-44.6718551,-4.1924951,1.2885548 C01 [X(C13H14F6O1S1)] -0.1151895 -6.86391 -0.96817 0.|0.|0.|0.|0.|0. -0.000000515 0.000000470 0.000000775 0.000000545 -0.000000025 0.000000407 -0.000001175 0.000000318 -0.000000512 -0.000001193 -0.000000191 -0.000001829 -0.000002192 0.000000811 -0.000000305 0.000001166 -0.000000386 0.000000278 0.000002168 -0.000000446 0.000001206 0.000001231 -0.000000849 -0.000000983 -0.000000518 0.000001079 0.000002302 -0.000001456 0.000001649 0.000002632 0.000000446 0.000001009 0.000003291 -0.000001800 0.000000711 -0.000000291 -0.000002714 0.000001657 0.000001414 -0.000003756 0.000001179 -0.000000945 -0.000000200 0.000000185 0.000000297 -0.000002674 0.000000644 -0.000001175 -0.000001286 -0.000000345 -0.000002137 0.000001256 -0.000000151 0.000001056 0.000001698 -0.000000743 -0.000000070 0.000002358 -0.000000219 0.000001943 0.000000141 0.000000588 0.000001652 0.000000569 0.000000504 0.000001901 0.000001789 0.000000274 0.000002677 -0.000000325 0.000001134 0.000002621 0.000000583 -0.000000172 0.000000267 -0.000000659 -0.000000129 -0.000001032 0.000001866 -0.000000743 0.000000074 -0.000000714 -0.000000660 -0.000002501 -0.000001652 0.000000368 -0.000000865 0.000001886 -0.000001294 -0.000001392 0.000002855 -0.000000760 0.000001101 0.000000567 -0.000001256 -0.000002666 -0.000001677 -0.000000650 -0.000003536 0.000002827 -0.000001774 -0.000001569 0.000000554 -0.000001784 -0.000004088 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:3.0193,1.1353,-.0211;2.1814,-.1857,-.4104;1.739,.7622,.6816;.8843,1.4039,.452;1.805,.404,1.7119;2.5028,.8979,-1.4168;3.2272,.6599,-2.2004;1.6731,1.5437,-1.716;4.0075,.2046,.2834;4.1227,-.1744,1.3012;4.7668,-.062,-.4563;3.19,3.6818,.2062;4.7601,3.9148,.8051;2.578,3.7128,1.8022;3.7671,3.9031,-1.3884;3.0551,5.2951,.2521;1.5615,3.7128,-.3993;2.1012,-1.6758,-.5257;1.0565,-1.8883,-.8254;2.7606,-2.0307,-1.3366;2.4189,-2.2484,.7036;2.0668,-3.6118,.8156;2.498,-4.1951,-.0175;2.5452,-3.9578,1.7432;.5705,-3.8273,.8844;-.2226,-2.9832,1.6718;-.0426,-4.8672,.1808;-1.5984,-3.1731,1.7622;.2443,-2.1597,2.2168;-1.4185,-5.0787,.2671;.5597,-5.5265,-.4494;-2.175,-4.2248,1.0582;-2.2265,-2.5207,2.3708;-1.907,-5.8881,-.2776;-3.496,-4.4144,1.1421; Gaussian 16 GINC-A2 TYSONVU 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:3.0193,1.1353,-.0211;2.1814,-.1857,-.4104;1.739,.7622,.6816;.8843,1.4039,.452;1.805,.404,1.7119;2.5028,.8979,-1.4168;3.2272,.6599,-2.2004;1.6731,1.5437,-1.716;4.0076,.2046,.2834;4.1227,-.1744,1.3012;4.7668,-.062,-.4563;3.19,3.6818,.2062;4.7601,3.9148,.8051;2.578,3.7128,1.8022;3.7671,3.9031,-1.3884;3.0551,5.2951,.2521;1.5615,3.7128,-.3993;2.1012,-1.6758,-.5257;1.0565,-1.8883,-.8254;2.7606,-2.0307,-1.3366;2.4189,-2.2484,.7036;2.0668,-3.6118,.8156;2.498,-4.1951,-.0175;2.5452,-3.9578,1.7432;.5705,-3.8273,.8844;-.2226,-2.9832,1.6718;-.0426,-4.8672,.1808;-1.5984,-3.1731,1.7622;.2443,-2.1597,2.2168;-1.4185,-5.0787,.2671;.5597,-5.5265,-.4494;-2.175,-4.2248,1.0582;-2.2265,-2.5207,2.3708;-1.907,-5.8881,-.2776;-3.496,-4.4144,1.1421; 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 1.6121 1.5073 1.507 1.3912 2.5623 1.5122 1.5134 1.4967 1.0932 1.0928 2.5523 1.0933 1.0932 2.54 1.0922 1.093 1.6965 1.7097 1.7102 1.6195 1.7377 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 1.3372 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 82.7549 150.5107 95.8333 109.6155 105.144 109.9218 105.1639 126.734 149.5717 95.365 131.6089 132.3013 114.8891 117.9939 116.4249 117.2413 115.9512 113.1817 118.0989 114.8704 117.4821 116.3458 115.8021 113.3249 120.732 120.5662 118.2107 103.2659 94.4143 93.9207 85.6636 89.9576 89.9499 86.0033 85.7359 89.3947 85.7363 89.3719 85.067 53.9846 96.6778 97.1352 105.2135 110.1657 109.217 107.6378 112.0323 112.3298 114.1995 110.6412 105.1933 112.8009 107.4774 110.1854 110.3073 119.9749 121.1251 118.8981 120.934 119.5314 119.533 120.9671 119.8388 119.194 118.6946 121.5832 119.7221 118.6534 121.5536 119.7902 121.8483 119.019 119.1321 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 189.2693 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 188.9295 188.335 179.7459 180.0549 178.1266 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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27.2535 151.0775 -22.4949 -95.1175 120.7554 74.7688 -19.2165 23.1331 95.6986 -120.0677 -75.0578 18.0312 27.5157 -26.8941 -66.9576 -121.3674 121.4957 67.0858 -152.7298 152.8604 165.3366 49.1782 -72.1263 53.8063 169.5822 -70.1348 -42.4067 138.1125 -166.5986 13.9206 74.8963 -104.5845 -179.2215 1.2278 0.2709 -179.2799 178.7461 -1.3744 -0.7402 179.1393 0.2763 -179.8694 179.8271 -0.3186 0.6455 -179.9609 -179.2348 0.1588 -0.3764 179.8984 179.7665 0.0413 -0.0785 179.6463 -179.4831 0.2417 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01392 0.00074 0.00129 0.00174 0.00233 0.00341 0.00561 0.00639 0.00652 0.01004 0.01094 0.01182 0.01491 0.01529 0.01628 0.01682 0.01853 0.01856 0.02012 0.02130 0.02261 0.02353 0.02471 0.02540 0.02589 0.02810 0.03045 0.03475 0.03592 0.04397 0.04464 0.04860 0.05222 0.05298 0.05952 0.06134 0.06240 0.06855 0.07529 0.08057 0.09390 0.10211 0.10375 0.10461 0.10472 0.10800 0.10899 0.11092 0.11660 0.11893 0.12018 0.12280 0.12363 0.13071 0.13365 0.14145 0.15115 0.15608 0.17340 0.17586 0.18921 0.19295 0.19848 0.21339 0.22394 0.23515 0.23716 0.23735 0.24213 0.24915 0.25516 0.30291 0.30615 0.31188 0.31771 0.32407 0.32811 0.33090 0.33340 0.33423 0.34380 0.35128 0.36292 0.36357 0.36494 0.36662 0.36688 0.36824 0.36879 0.37134 0.39230 0.40661 0.43167 0.45026 0.46598 0.49564 0.49919 0.53777 0.54200 R5 A1 D6 D11 D46 1 0.55423 0.25792 -0.18453 0.18067 0.17840 D41 D5 D12 D45 D42 Angle between quadratic step and forces= 64.17 degrees. 1 2 0.00001445 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 3.04644 2.84846 2.84781 2.62904 4.84205 2.85758 2.85984 2.82830 2.06579 2.06510 4.82317 2.06608 2.06576 4.79988 2.06396 2.06547 3.20592 3.23078 3.23180 3.06048 3.28379 2.09278 2.08580 2.63208 2.66946 2.08742 2.07791 2.85976 2.64653 2.64030 2.63014 2.06417 2.63579 2.06530 2.62805 2.06198 2.62354 2.06183 2.52687 1.44435 2.62691 1.67261 1.91315 1.83511 1.91850 1.83546 2.21193 2.61052 1.66443 2.29701 2.30909 2.00519 2.05938 2.03200 2.04625 2.02373 1.97539 2.06121 2.00487 2.05045 2.03062 2.02113 1.97789 2.10717 2.10428 2.06317 1.80233 1.64784 1.63923 1.49511 1.57006 1.56992 1.50104 1.49637 1.56023 1.49638 1.55983 1.48470 0.94221 1.68735 1.69533 1.83632 1.92275 1.90620 1.87863 1.95533 1.96052 1.99316 1.93105 1.83597 1.96875 1.87583 1.92310 1.92523 2.09396 2.11403 2.07516 2.11070 2.08622 2.08625 2.11127 2.09158 2.08033 2.07161 2.12203 2.08954 2.07089 2.12151 2.09073 2.12665 2.07727 2.07925 3.30337 3.29744 3.28707 3.13716 3.14255 3.10889 0.00832 -3.12847 -1.09577 2.70097 -3.07810 0.71864 0.77978 -1.70667 -2.70455 1.09481 -0.72664 3.07272 1.70339 -0.78044 -1.64109 1.64332 -0.73188 2.55254 -2.54909 0.73533 1.49755 -1.50122 3.13296 1.54472 -1.56417 -0.00959 2.25733 0.66910 -2.43980 -0.88522 -2.27159 2.42336 -0.68553 0.86904 -0.00269 -1.59093 1.58336 3.13794 1.06048 -2.71544 -1.92286 0.58441 2.71651 -1.06004 -0.58508 1.92156 3.05080 -1.21224 0.94890 1.38334 -2.87969 -0.71856 -1.54448 0.47566 2.63680 -0.39261 -1.66011 2.10758 1.30496 -0.33539 0.40375 1.67025 -2.09558 -1.31001 0.31470 0.48024 -0.46939 -1.16863 -2.11826 2.12050 1.17087 -2.66564 2.66792 2.88567 0.85832 -1.25884 0.93910 2.95977 -1.22408 -0.74014 2.41052 -2.90769 0.24296 1.30719 -1.82534 -3.12800 0.02143 0.00473 -3.12902 3.11971 -0.02399 -0.01292 3.12657 0.00482 -3.13931 3.13857 -0.00556 0.01127 -3.14091 -3.12824 0.00277 -0.00657 3.13982 3.13752 0.00072 -0.00137 3.13542 -3.13257 0.00422 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 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 3.04643 2.84846 2.84781 2.62905 4.84206 2.85758 2.85984 2.82830 2.06579 2.06510 4.82315 2.06608 2.06576 4.79987 2.06396 2.06547 3.20592 3.23078 3.23180 3.06048 3.28379 2.09278 2.08580 2.63208 2.66946 2.08742 2.07791 2.85976 2.64653 2.64030 2.63014 2.06417 2.63579 2.06530 2.62805 2.06198 2.62354 2.06183 2.52687 1.44434 2.62690 1.67261 1.91315 1.83511 1.91850 1.83546 2.21193 2.61052 1.66443 2.29701 2.30909 2.00519 2.05938 2.03200 2.04625 2.02373 1.97539 2.06121 2.00487 2.05045 2.03062 2.02113 1.97789 2.10717 2.10428 2.06317 1.80233 1.64784 1.63923 1.49511 1.57006 1.56992 1.50104 1.49637 1.56023 1.49638 1.55983 1.48470 0.94221 1.68735 1.69533 1.83632 1.92275 1.90620 1.87863 1.95533 1.96052 1.99316 1.93105 1.83597 1.96875 1.87583 1.92310 1.92523 2.09396 2.11403 2.07516 2.11070 2.08622 2.08625 2.11127 2.09158 2.08033 2.07161 2.12203 2.08954 2.07089 2.12151 2.09073 2.12665 2.07727 2.07925 3.30338 3.29744 3.28707 3.13716 3.14255 3.10889 0.00832 -3.12847 -1.09577 2.70097 -3.07810 0.71864 0.77978 -1.70667 -2.70455 1.09481 -0.72664 3.07271 1.70340 -0.78043 -1.64109 1.64332 -0.73188 2.55253 -2.54909 0.73532 1.49755 -1.50123 3.13296 1.54472 -1.56417 -0.00960 2.25733 0.66910 -2.43980 -0.88522 -2.27159 2.42336 -0.68553 0.86904 -0.00269 -1.59092 1.58337 3.13794 1.06048 -2.71544 -1.92286 0.58441 2.71651 -1.06004 -0.58508 1.92156 3.05081 -1.21223 0.94891 1.38335 -2.87969 -0.71856 -1.54448 0.47567 2.63681 -0.39261 -1.66011 2.10758 1.30496 -0.33539 0.40375 1.67025 -2.09558 -1.31000 0.31471 0.48024 -0.46939 -1.16863 -2.11826 2.12050 1.17087 -2.66564 2.66792 2.88568 0.85833 -1.25883 0.93910 2.95977 -1.22408 -0.74013 2.41053 -2.90768 0.24297 1.30720 -1.82533 -3.12800 0.02143 0.00473 -3.12902 3.11971 -0.02399 -0.01292 3.12657 0.00482 -3.13931 3.13857 -0.00556 0.01127 -3.14091 -3.12824 0.00277 -0.00657 3.13982 3.13752 0.00072 -0.00137 3.13542 -3.13257 0.00422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000054 0.000014 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.638871e-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 1.6121 1.5073 1.507 1.3912 2.5623 1.5122 1.5134 1.4967 1.0932 1.0928 2.5523 1.0933 1.0932 2.54 1.0922 1.093 1.6965 1.7097 1.7102 1.6195 1.7377 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 1.3372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 82.7549 150.5107 95.8333 109.6155 105.144 109.9218 105.1639 126.734 149.5717 95.365 131.6089 132.3013 114.8891 117.9939 116.4249 117.2413 115.9512 113.1817 118.0989 114.8704 117.4821 116.3458 115.8021 113.3249 120.732 120.5662 118.2107 103.2659 94.4143 93.9207 85.6636 89.9576 89.9499 86.0033 85.7359 89.3947 85.7363 89.3719 85.067 53.9846 96.6778 97.1352 105.2135 110.1657 109.217 107.6378 112.0323 112.3298 114.1995 110.6412 105.1933 112.8009 107.4774 110.1854 110.3073 119.9749 121.1251 118.8981 120.934 119.5314 119.533 120.9671 119.8388 119.194 118.6946 121.5832 119.7221 118.6534 121.5536 119.7902 121.8483 119.019 119.1321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 189.2693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 188.9295 188.335 179.7459 180.0549 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 0.4768 -179.2479 -62.7828 154.7545 -176.3624 41.1749 44.678 -97.7847 -154.9592 62.7279 -41.6334 176.0537 97.5972 -44.7157 -94.0277 94.1553 -41.9334 146.2495 -146.0519 42.131 85.8033 -86.0138 179.5052 88.506 -89.6206 -0.5497 129.3356 38.3365 -139.7901 -50.7193 -130.1525 138.8483 -39.2782 49.7926 -0.1542 -91.1533 90.7201 179.7909 60.761 -155.5831 -110.1717 33.4841 155.6447 -60.7356 -33.5224 110.0973 174.7981 -69.456 54.368 79.2597 -164.9944 -41.1703 -88.4924 27.2535 151.0775 -22.4949 -95.1175 120.7554 74.7688 -19.2165 23.1331 95.6986 -120.0677 -75.0578 18.0312 27.5157 -26.8941 -66.9576 -121.3674 121.4957 67.0858 -152.7298 152.8604 165.3366 49.1782 -72.1263 53.8063 169.5822 -70.1348 -42.4067 138.1125 -166.5986 13.9206 74.8963 -104.5845 -179.2215 1.2278 0.2709 -179.2799 178.7461 -1.3744 -0.7402 179.1393 0.2763 -179.8694 179.8271 -0.3186 0.6455 -179.9609 -179.2348 0.1588 -0.3764 179.8984 179.7665 0.0413 -0.0785 179.6463 -179.4831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.612104 0.000000 1.507342 1.512167 0.000000 2.203196 2.225525 1.093168 0.000000 2.238894 2.234659 1.092805 1.853317 0.000000 1.506998 1.513364 2.237155 2.523469 3.243376 0.000000 2.240190 2.238911 3.245098 3.616292 4.170606 1.093323 0.000000 2.202655 2.225670 2.522588 2.311272 3.614801 1.093153 1.852233 0.000000 1.391231 1.992161 2.369724 3.349802 2.632798 2.373885 2.642963 3.352633 0.000000 2.163660 2.588159 2.634970 3.701259 2.423837 3.340845 3.709316 4.249219 1.092200 0.000000 2.162575 2.588825 3.337878 4.248234 3.700057 2.640008 2.435886 3.706226 1.092997 1.875146 0.000000 2.562303 4.044180 3.294765 3.250447 3.863845 3.294931 3.863283 3.250789 3.572826 4.115767 4.115972 0.000000 3.382085 4.994168 4.368171 4.631488 4.677634 4.374245 4.688005 4.637670 3.821513 4.168241 4.172068 1.696498 0.000000 3.187891 4.500157 3.265821 3.165800 3.399042 4.276837 5.075675 4.231060 4.081402 4.212816 4.913342 1.709653 2.407639 0.000000 3.176382 4.493289 4.273555 4.235973 5.070051 3.260476 3.386643 3.171627 4.065897 4.897640 4.194103 1.710193 2.407861 3.410347 0.000000 4.168853 5.589388 4.739537 4.460161 5.255079 4.735548 5.246823 4.456055 5.178870 5.670608 5.668331 1.619538 2.262302 2.265848 2.266235 0.000000 2.985245 3.947523 3.147371 2.552311 3.932498 3.137718 3.916476 2.539988 4.330883 4.956016 4.952425 1.737707 3.423785 2.424823 2.424712 2.271238 0.000000 2.999971 1.496671 2.744525 3.452718 3.069220 2.753022 3.086715 3.459051 2.797247 3.110922 3.116811 5.515886 6.332088 5.889237 5.885892 7.078669 5.417050 0.000000 3.693500 2.082397 3.124431 3.535567 3.500423 3.194455 3.618821 3.598882 3.783977 4.106250 4.151886 6.053307 7.074708 6.371153 6.419133 7.533683 5.639992 1.107450 0.000000 3.438200 2.144129 3.594002 4.303022 4.016750 2.941015 2.864134 3.755360 3.029179 3.501274 2.945467 5.932752 6.628288 6.547766 6.018825 7.501848 5.941765 1.103756 1.784789 0.000000 3.512189 2.356335 3.086525 3.969626 2.903284 3.795046 4.188646 4.559690 2.952591 2.749793 3.411503 6.000812 6.593691 6.063689 6.635941 7.583718 6.122752 1.392838 2.079355 2.080017 0.000000 4.913565 3.640701 4.388368 5.166082 4.123011 5.050877 5.356345 5.757026 4.314555 4.034655 4.637810 7.404771 7.994037 7.408451 8.013965 8.979278 7.441922 2.355533 2.585349 2.759194 1.412616 0.000000 5.355850 4.041001 5.063541 5.845781 4.962156 5.281690 5.372838 6.041393 4.661212 4.532595 4.735250 7.910407 8.459571 8.114950 8.310898 9.510312 7.972313 2.600476 2.837532 2.548198 2.077447 1.104616 0.000000 5.410885 4.358820 4.904642 5.759678 4.424304 5.793547 6.110669 6.556909 4.647096 4.122835 4.995062 7.819337 8.231873 7.670891 8.549527 9.386105 8.024751 3.248484 3.618946 3.639399 2.004676 1.099583 1.777310 0.000000 5.607576 4.187244 4.740326 5.258487 4.484801 5.599748 6.058813 6.068414 5.332129 5.112323 5.795218 7.981827 8.803418 7.856596 8.668582 9.475836 7.712603 2.993443 2.630466 3.599599 2.437722 1.513318 2.159614 2.157365 0.000000 5.507999 4.235610 4.342424 4.686170 3.947941 5.659487 6.337699 5.963498 5.475755 5.187288 6.160839 7.629974 8.553409 7.259246 8.526663 9.016015 7.232523 3.455147 3.011723 4.342392 2.907696 2.523737 3.423959 2.935203 1.400482 0.000000 6.741391 5.216498 5.925813 6.345073 5.791701 6.501358 6.849102 6.902238 6.491338 6.373911 6.828324 9.139815 10.028914 9.116611 9.689939 10.624145 8.747961 3.908982 3.330793 4.266817 3.631842 2.535380 2.635392 3.156680 1.397188 2.409291 0.000000 6.562493 5.285033 5.271924 5.369374 4.937797 6.595392 7.326691 6.711861 6.709906 6.475772 7.424061 8.505328 9.570020 8.053540 9.422770 9.779864 7.878688 4.600394 3.923627 5.468837 4.256120 3.810775 4.581695 4.217271 2.429502 1.391813 2.791300 0.000000 4.854521 3.814605 3.623385 4.027886 3.043631 5.258593 6.029861 5.587811 4.846690 4.452166 5.656757 6.844241 7.699697 6.332811 7.884542 8.205767 6.562469 3.347153 3.160393 4.355985 2.650766 2.719079 3.770115 2.958282 2.159293 1.092314 3.399683 2.151529 0.000000 7.641462 6.112264 6.652711 6.882024 6.522223 7.343857 7.784772 7.572779 7.573400 7.471720 7.996823 9.898972 10.924674 9.778517 10.502627 11.297303 9.306787 4.959544 4.183049 5.415432 4.788235 3.820980 4.024998 4.375679 2.429626 2.791869 1.394798 2.428804 3.884171 0.000000 7.114267 5.581672 6.497496 6.996306 6.433737 6.781145 6.960787 7.268477 6.728323 6.663634 6.896416 9.599013 10.409375 9.721482 10.004328 11.127658 9.293591 4.148488 3.691110 4.225082 3.941050 2.745427 2.390831 3.348244 2.160126 3.402826 1.092912 3.884151 4.306140 2.151050 0.000000 7.541654 6.119540 6.350714 6.435007 6.139522 7.365406 7.978840 7.468541 7.644868 7.491691 8.234758 9.592896 10.696373 9.281655 10.361339 10.891780 8.893333 5.224189 4.410160 5.908368 5.013579 4.292708 4.795286 4.777133 2.779534 2.393726 2.393732 1.390706 3.385218 1.388318 3.383162 0.000000 6.826882 5.711088 5.418160 5.362989 5.024086 6.956922 7.794500 6.959003 7.116765 6.852863 7.933738 8.514425 9.627027 7.890659 9.556166 9.667983 7.802500 5.275665 4.625306 6.233427 4.943066 4.694875 5.552343 5.022823 3.426359 2.172217 3.882258 1.091151 2.501810 3.409109 4.975045 2.151599 0.000000 8.582726 7.017818 7.644641 7.842057 7.571558 8.172761 8.540095 8.373619 8.509893 8.455544 8.860896 10.853454 11.904617 10.798987 11.370919 12.246081 10.208997 5.819894 5.008068 6.147131 5.737939 4.708241 4.726285 5.256637 3.425632 3.882758 2.174541 3.409888 4.975036 1.091072 2.498959 2.150117 4.296009 0.000000 8.637250 7.247393 7.376667 7.315520 7.186300 8.411560 9.062119 8.389718 8.853039 8.720514 9.474835 10.541728 11.732548 10.167610 11.328631 11.746614 9.695702 6.450620 5.565736 7.139370 6.314284 5.629851 6.109042 6.088182 4.116697 3.611677 3.613227 2.350798 4.497589 2.350090 4.496440 1.337163 2.589855 2.590812 0.000000 0.6646922 0.0939901 0.0886328 1 -1574.68305839 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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 3.60D+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= 9.65D+00 3.12D-01. 105 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 2.86D-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 7.37D-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= 1.18D-11 4.19D-07. 3 vectors produced by pass 8 Test12= 2.41D-14 1.00D-09 XBig12= 5.95D-14 2.98D-08. 3 vectors produced by pass 9 Test12= 2.41D-14 1.00D-09 XBig12= 2.96D-16 1.60D-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 211.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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3.60058 3.65608 3.66847 3.72370 3.97759 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 -0.108239 -0.333214 0.063492 0.097584 0.105397 0.070706 0.103413 0.100324 0.070816 0.138135 0.136996 1.378531 -0.443327 -0.452523 -0.453025 -0.352372 -0.455096 0.355872 0.084031 0.061692 -0.420605 0.302411 0.038913 0.069490 -0.175812 -0.018160 -0.023390 -0.092676 0.038550 -0.094998 0.039502 0.288312 0.048965 0.048624 -0.218320 -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 -0.108239 -0.333214 0.266472 0.274444 0.345947 1.378531 -0.443327 -0.452523 -0.453025 -0.352372 -0.455096 0.501595 -0.420605 0.410814 -0.175812 0.020391 0.016112 -0.043711 -0.046374 0.288312 -0.218320 0.00000 225.079 16.931 238.011 -6.133 25.230 171.833 204.443 7.930 188.332 -1.156 21.739 161.143 -328.4277 -3.7896 0.0007 0.0018 0.0019 2.5251 12.1188 12.7565 22.7448 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 -328.4259 12.4372 22.4610 31.3922 36.6496 42.2555 53.8875 81.3380 86.2780 100.3374 131.1816 156.4433 177.3148 227.7828 269.2157 272.8438 275.6026 285.0621 323.3155 343.9352 351.0664 370.7795 424.8842 432.7785 445.0080 462.6028 480.8138 482.5049 487.9351 493.2152 514.2772 538.3755 550.6695 587.3708 649.3937 663.6185 672.8315 701.7364 723.7342 746.2586 770.3002 782.6796 816.4237 837.1690 851.2289 860.5798 876.3610 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