Gaussian 16 GINC-EXP-2-28 TVU3 Title Card Required ES64L-G16RevC.01 7-Mar-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 37 37 (5D, 7F) def2SVP RwB97XD def2SVP FTS # opt=(tight,ts,modredundant,noeigen,recalc=25,gdiis) freq wb97xd scrf=(solvent=dimethylsulfoxide) nosymm def2svp 337.19232239999985 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;37;21;12;4;5;7;8;10;11;19;20;23;24;29;31;33;34;36/rA:37nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0H0F0/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;1.0935,4.8398,-.5084;.7181,5.6309,-.5955; g16 Output=BCP_TS_DMSO_HF_Below.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=21,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=21/2 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=21,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 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 H36 and F17 Dist= 2.31D+00. 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 12 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 R40 R41 1 1 1 1 1 2 2 2 3 3 4 6 6 8 9 9 12 12 12 12 12 17 18 18 18 21 22 22 22 25 25 26 26 27 27 28 28 30 30 32 36 2 3 6 9 12 3 6 18 4 5 17 7 8 17 10 11 13 14 15 16 17 36 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 34 35 37 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 1.2228 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 0.88 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 4 8 8 12 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 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 36 12 36 36 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 139.4336 97.1699 138.7353 114.219 105.2255 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 A79 A80 A81 A82 A83 A84 1 13 14 17 1 13 14 17 12 12 12 36 12 12 12 36 16 17 15 37 16 17 15 37 13 1 1 16 13 1 1 16 -1 -1 -1 -1 -2 -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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 188.9703 188.3659 182.5798 179.7376 180.0559 178.1122 180.613 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 D110 D111 D112 D113 D114 D115 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 3 1 2 7 6 6 6 1 1 1 14 14 14 15 15 15 16 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 4 6 6 6 8 8 8 12 12 12 12 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 17 8 8 8 17 17 17 17 17 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 36 17 17 17 4 12 36 4 8 36 4 8 36 4 8 36 4 8 36 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 -159.7459 23.241 95.7721 -120.02 -75.1649 17.9923 158.3695 27.4419 -26.883 -179.4183 -67.055 -121.3799 86.0848 121.4311 67.1062 -85.4291 -152.8118 152.8633 0.328 165.5387 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 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 37 1.00e+00 60 F Berny optimization. saddle point Step number 37 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00861 0.00073 0.00081 0.00095 0.00159 0.00307 0.00381 0.00472 0.00538 0.00562 0.00621 0.00820 0.00967 0.01209 0.01464 0.01687 0.01699 0.01844 0.01857 0.01862 0.02032 0.02136 0.02286 0.02349 0.02357 0.02369 0.02598 0.02663 0.02813 0.03047 0.03566 0.03585 0.03865 0.04556 0.04792 0.04922 0.05130 0.05410 0.05765 0.05963 0.06120 0.06462 0.07145 0.07359 0.08006 0.08297 0.08853 0.10180 0.10440 0.10472 0.10651 0.10797 0.10838 0.10973 0.11183 0.11548 0.12295 0.12519 0.13161 0.13289 0.14170 0.15475 0.17309 0.17481 0.18815 0.18917 0.19692 0.19826 0.21827 0.22297 0.22712 0.23473 0.24019 0.24362 0.25229 0.25429 0.28526 0.30240 0.30693 0.31777 0.31834 0.32945 0.33085 0.33352 0.34321 0.34391 0.35260 0.36287 0.36457 0.36507 0.36645 0.36666 0.36834 0.36880 0.37111 0.39267 0.40721 0.43086 0.44910 0.45143 0.46575 0.49567 0.49892 0.53772 0.54142 R5 D41 D46 A1 D45 1 -0.49345 0.22246 -0.22206 -0.21508 -0.21251 D42 A9 D52 D54 D5 1 2 0.00001226 0.00000000 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A80 A81 A82 A83 A84 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 D110 D111 D112 D113 D114 D115 2.98224 2.83110 2.82967 2.65532 5.04535 2.89768 2.89978 2.84682 2.06264 2.06503 4.97960 2.06532 2.06506 6.07865 2.06371 2.06492 3.11910 3.19406 3.23365 3.03419 3.56903 2.78017 2.08900 2.08566 2.63017 2.66931 2.08753 2.07801 2.86024 2.64619 2.64043 2.63044 2.06412 2.63558 2.06533 2.62778 2.06198 2.62370 2.06183 2.52709 1.82045 1.30738 2.77516 1.69296 1.85724 1.94048 1.86158 1.84882 2.19531 2.75520 1.64043 2.28210 2.29025 2.01946 2.05809 2.01807 2.03655 2.04231 1.84328 2.05688 2.01397 2.03868 2.02293 2.04237 1.79558 2.10137 2.09736 2.06078 1.82616 1.72780 1.55629 1.46335 1.57745 1.57077 1.54930 1.50073 1.56026 1.49196 1.55266 1.44316 0.77087 1.79971 0.97164 1.41247 0.75755 2.09783 1.84597 1.91080 1.89815 1.88658 1.95885 1.95976 1.99130 1.93108 1.83589 1.97012 1.87536 1.92267 1.92472 2.09534 2.11254 2.07524 2.11061 2.08626 2.08628 2.11123 2.09171 2.08024 2.07169 2.12185 2.08965 2.07096 2.12136 2.09082 2.12656 2.07744 2.07917 3.37545 3.28950 3.28409 3.25285 3.04774 3.16209 3.09710 2.97821 0.00749 2.99088 -1.01520 2.72586 -2.93002 0.81103 0.90691 -1.63522 -2.72805 1.02372 -0.81684 2.93494 1.55792 -0.97349 -1.68645 1.69161 -0.78916 2.58890 -2.58254 0.79553 1.52477 -1.38035 -2.46599 2.19809 -0.89901 0.65511 2.76907 1.14996 -1.94714 -0.39302 -1.69425 2.96983 -0.12727 1.42685 0.48699 -1.13211 2.05397 -2.67510 1.05001 -2.72676 -1.72108 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2.63017 2.66931 2.08753 2.07801 2.86024 2.64619 2.64043 2.63044 2.06412 2.63558 2.06533 2.62778 2.06198 2.62370 2.06183 2.52709 1.82045 1.30738 2.77516 1.69296 1.85724 1.94048 1.86158 1.84882 2.19531 2.75520 1.64043 2.28210 2.29025 2.01946 2.05809 2.01807 2.03655 2.04231 1.84328 2.05688 2.01397 2.03868 2.02293 2.04237 1.79558 2.10137 2.09736 2.06078 1.82616 1.72780 1.55630 1.46334 1.57745 1.57077 1.54930 1.50073 1.56026 1.49196 1.55266 1.44316 0.77087 1.79972 0.97165 1.41247 0.75755 2.09783 1.84597 1.91080 1.89815 1.88658 1.95885 1.95976 1.99130 1.93108 1.83589 1.97012 1.87536 1.92267 1.92472 2.09534 2.11254 2.07524 2.11061 2.08626 2.08628 2.11123 2.09171 2.08024 2.07169 2.12185 2.08965 2.07096 2.12136 2.09082 2.12656 2.07744 2.07917 3.37546 3.28950 3.28409 3.25285 3.04774 3.16208 3.09710 2.97821 0.00749 2.99088 -1.01520 2.72586 -2.93003 0.81103 0.90691 -1.63522 -2.72805 1.02373 -0.81684 2.93494 1.55792 -0.97349 -1.68645 1.69161 -0.78916 2.58890 -2.58253 0.79553 1.52477 -1.38035 -2.46599 2.19809 -0.89901 0.65511 2.76906 1.14996 -1.94714 -0.39302 -1.69425 2.96983 -0.12727 1.42685 0.48699 -1.13211 2.05397 -2.67510 1.05001 -2.72675 -1.72108 0.78534 2.72512 -1.04095 -0.78974 1.72738 3.05807 -1.19630 0.95081 1.24664 -3.00773 -0.86062 -1.39405 0.63477 2.78188 -0.82402 -2.05523 1.72368 1.51989 0.44090 2.49676 0.31710 1.54787 -2.21955 -1.39172 0.69597 -2.87300 0.02822 -0.64302 -0.97883 -1.70166 -2.37290 -2.70871 1.58638 0.91514 0.57933 3.08001 2.40877 2.07297 2.90528 0.86905 -1.26049 0.93709 2.95717 -1.22657 -0.71633 2.43708 -2.88461 0.26880 1.33143 -1.79835 -3.12628 0.02382 0.00375 -3.12933 3.11744 -0.02614 -0.01248 3.12713 0.00563 -3.13820 3.13871 -0.00512 0.01151 -3.14093 -3.12811 0.00264 -0.00667 3.13979 3.13712 0.00040 -0.00179 3.13493 -3.13273 0.00398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000055 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.726856e-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 R40 R41 1 1 1 1 1 2 2 2 3 3 4 6 6 8 9 9 12 12 12 12 12 17 18 18 18 21 22 22 22 25 25 26 26 27 27 28 28 30 30 32 36 2 3 6 9 12 3 6 18 4 5 17 7 8 17 10 11 13 14 15 16 17 36 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 34 35 37 1.5781 1.4982 1.4974 1.4051 2.6699 1.5334 1.5345 1.5065 1.0915 1.0928 2.6351 1.0929 1.0928 3.2167 1.0921 1.0927 1.6506 1.6902 1.7112 1.6056 1.8887 1.4712 1.1055 1.1037 1.3918 1.4125 1.1047 1.0996 1.5136 1.4003 1.3973 1.392 1.0923 1.3947 1.0929 1.3906 1.0912 1.3884 1.0911 1.3373 0.9633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 4 8 8 12 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 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 36 12 36 36 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 74.9073 159.0051 96.9994 106.412 111.1814 106.6605 105.9296 125.7819 157.8612 93.9898 130.7549 131.2216 115.7063 117.9197 115.6271 116.6859 117.0157 105.6119 117.8507 115.3919 116.8077 115.9051 117.0192 102.8793 120.3999 120.1698 118.0741 104.6311 98.9959 89.1688 83.8436 90.381 89.9983 88.7682 85.9857 89.3961 85.4829 88.9611 82.6871 44.1674 103.1159 55.6708 80.9283 43.4045 120.1968 105.7661 109.481 108.756 108.0931 112.2338 112.2858 114.0929 110.6428 105.1886 112.8796 107.4503 110.1611 110.2785 120.0541 121.0399 118.9026 120.9293 119.5339 119.5351 120.9644 119.8463 119.1892 118.6989 121.573 119.728 118.6571 121.5447 119.7952 121.8432 119.0287 119.1275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 A78 A79 A80 A81 A82 A83 1 13 14 17 1 13 14 12 12 12 36 12 12 12 16 17 15 37 16 17 15 13 1 1 16 13 1 1 -1 -1 -1 -1 -2 -2 -2 193.3993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 188.4747 188.1647 186.3745 174.6225 181.1741 177.451 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 D110 D111 D112 D113 D114 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 3 1 2 7 6 6 6 1 1 1 14 14 14 15 15 15 16 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 4 6 6 6 8 8 8 12 12 12 12 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 17 8 8 8 17 17 17 17 17 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 36 17 17 17 4 12 36 4 8 36 4 8 36 4 8 36 4 8 36 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 0.429 171.3649 -58.1665 156.1803 -167.878 46.4688 51.962 -93.6912 -156.3056 58.6551 -46.8012 168.1595 89.2623 -55.777 -96.6267 96.922 -45.2155 148.3333 -147.9684 45.5803 87.363 -79.0883 -141.2909 125.9413 -51.5097 37.5349 158.6558 65.8881 -111.5629 -22.5184 -97.0734 170.1589 -7.2921 81.7525 27.9024 -64.8653 117.6837 -153.2717 60.161 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 337.19232239999985 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5.412558 5.144760 6.114726 7.814622 8.891937 7.915025 8.268502 9.166553 7.132917 3.440381 2.993767 4.329219 2.902312 2.524817 3.422392 2.946070 1.400306 0.000000 6.770444 5.253495 5.932459 6.234512 5.855621 6.504612 6.897505 6.795412 6.463744 6.367831 6.822013 9.329578 10.224151 9.695159 9.480462 10.776085 8.857805 3.926324 3.362446 4.285966 3.639711 2.534604 2.636651 3.145388 1.397256 2.409253 0.000000 6.527947 5.299270 5.228784 5.219678 4.953486 6.548150 7.315247 6.559599 6.633988 6.422720 7.367089 8.679142 9.894054 8.797095 9.060825 9.915609 7.743129 4.591779 3.913111 5.460948 4.253879 3.811667 4.580287 4.224589 2.429427 1.391970 2.791231 0.000000 4.830776 3.794675 3.586514 3.916774 3.064642 5.217441 6.013565 5.468064 4.774819 4.397225 5.599213 7.027244 8.110958 6.976890 7.656421 8.360049 6.370841 3.316532 3.121526 4.328952 2.637541 2.720775 3.767908 2.978364 2.159136 1.092284 3.399640 2.151667 0.000000 7.647166 6.153723 6.642168 6.747916 6.570579 7.329917 7.817211 7.441324 7.528403 7.450248 7.974410 10.081692 11.122383 10.444891 10.195227 11.438001 9.374517 4.975753 4.211842 5.433424 4.795408 3.820430 4.025471 4.366802 2.429560 2.791831 1.394691 2.428691 3.884104 0.000000 7.164962 5.624849 6.519683 6.901776 6.509246 6.803467 7.031727 7.182411 6.720830 6.675656 6.911620 9.790285 10.553205 10.235248 9.854213 11.282847 9.482047 4.175179 3.735373 4.256142 3.952318 2.744054 2.393807 3.329878 2.160282 3.402823 1.092928 3.884098 4.306148 2.150916 0.000000 7.519582 6.151076 6.318813 6.284111 6.167054 7.329032 7.984449 7.316606 7.578969 7.450159 8.190122 9.767798 10.951770 10.020184 9.984552 11.024411 8.850675 5.229206 4.420691 5.914207 5.016637 4.292945 4.794762 4.776147 2.779526 2.393791 2.393760 1.390562 3.385228 1.388403 3.383174 0.000000 6.768727 5.716102 5.356229 5.204601 5.016302 6.892757 7.762365 6.795207 7.026419 6.784851 7.861177 8.676159 9.994311 8.687384 9.140015 9.793271 7.561858 5.259987 4.603747 6.218482 4.937984 4.695954 5.550388 5.034084 3.426210 2.172254 3.882191 1.091152 2.501818 3.409077 4.974992 2.151533 0.000000 8.592606 7.067192 7.637562 7.707255 7.622355 8.163865 8.580883 8.243568 8.469679 8.438975 8.844868 11.034471 12.061575 11.467578 11.050231 12.383172 10.321099 5.842468 5.045631 6.172708 5.747293 4.707313 4.727140 5.243923 3.425534 3.882727 2.174355 3.409815 4.974976 1.091075 2.498637 2.150249 4.296058 0.000000 8.600813 7.281951 7.334873 7.154004 7.202404 8.365376 9.058316 8.224937 8.778580 8.671461 9.422130 10.707422 11.981929 10.959833 10.881830 11.867328 9.622911 6.456497 5.576456 7.146201 6.317731 5.630206 6.108508 6.087256 4.116806 3.611939 3.613295 2.350891 4.497818 2.350208 4.496439 1.337280 2.590067 2.590961 0.000000 3.222206 3.850813 3.004843 2.176139 3.815870 3.154718 4.034210 2.373840 4.622805 5.225640 5.299429 2.920024 4.484187 3.897621 2.765956 3.461153 1.471201 5.178011 5.137770 5.793684 5.972929 7.172259 7.721708 7.852950 7.206308 6.623042 8.156942 7.096567 6.042539 8.563964 8.777383 8.062746 6.959187 9.435328 8.762462 0.000000 3.567132 3.816295 3.200594 2.255640 4.089702 3.143976 4.006653 2.170001 4.920230 5.574166 5.548568 3.759355 5.250039 4.806775 3.335633 4.357930 2.429322 4.970465 4.744736 5.566697 5.889264 6.979371 7.475335 7.755770 6.875602 6.324842 7.700563 6.690657 5.887164 8.021398 8.315429 7.540727 6.590203 8.832237 8.182809 0.963338 0.000000 0.5407385 0.0897450 0.0835588 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=5703079380. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 108 vectors produced by pass 0 Test12= 2.67D-14 1.00D-09 XBig12= 9.51D-02 1.02D-01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.67D-14 1.00D-09 XBig12= 1.55D-02 2.49D-02. 108 vectors produced by pass 2 Test12= 2.67D-14 1.00D-09 XBig12= 7.67D-04 6.12D-03. 108 vectors produced by pass 3 Test12= 2.67D-14 1.00D-09 XBig12= 1.53D-05 6.11D-04. 108 vectors produced by pass 4 Test12= 2.67D-14 1.00D-09 XBig12= 1.69D-07 6.48D-05. 108 vectors produced by pass 5 Test12= 2.67D-14 1.00D-09 XBig12= 9.90D-10 3.57D-06. 105 vectors produced by pass 6 Test12= 2.67D-14 1.00D-09 XBig12= 4.97D-12 2.68D-07. 46 vectors produced by pass 7 Test12= 2.67D-14 1.00D-09 XBig12= 2.58D-14 2.09D-08. 2 vectors produced by pass 8 Test12= 2.67D-14 1.00D-09 XBig12= 1.28D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 801 with 114 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 205.901 6.482 189.815 -1.528 21.083 162.984 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 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 1 9 -0.000009990 -0.007517960 -0.000512921 -0.000886960 0.002633933 -0.000072360 -0.000230837 0.000170265 0.000584213 -0.000655341 -0.000703237 0.000183261 -0.000171869 0.000095969 0.000003607 0.000188799 0.000234701 -0.000588050 -0.000135638 0.000119382 -0.000092854 -0.000388238 -0.000659041 -0.000651951 0.000854885 0.001585081 0.000421777 -0.000041395 -0.000076266 0.000058472 -0.000001112 -0.000051237 -0.000035363 0.048402038 0.004134448 0.018192891 -0.007193311 -0.003276684 -0.002828983 -0.001153742 0.000440516 -0.003427676 -0.003090057 0.000149610 0.001838814 0.001545949 -0.005451852 0.000248494 0.003893209 -0.063921521 -0.002181955 0.000690676 -0.000728312 0.000331212 0.000015579 0.000337116 -0.000031543 -0.000058479 0.000079731 -0.000003017 0.000082113 0.000556306 -0.000199441 -0.000103627 -0.000379700 0.000038768 0.000016078 0.000050107 0.000030757 0.000016270 0.000061841 -0.000026392 -0.000016140 0.000070926 -0.000013710 -0.000000868 0.000011278 0.000001931 0.000008829 -0.000022062 -0.000032896 -0.000002482 0.000010725 0.000001151 -0.000021547 -0.000009826 0.000025359 0.000025958 -0.000002490 -0.000000913 -0.000003752 -0.000000986 0.000001325 -0.000045215 -0.000003298 0.000008256 0.000003458 -0.000001732 -0.000004210 0.000008500 0.000000324 -0.000000031 0.000062496 0.000008448 -0.000006642 0.017180982 -0.043739222 0.003342394 -0.058785218 0.115794718 -0.014601772 0.115794718 0.015391304 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 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 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 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 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 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 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 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 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 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 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 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 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=5703079359. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 108 vectors produced by pass 0 Test12= 2.67D-14 1.00D-09 XBig12= 9.49D-02 1.15D-01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.67D-14 1.00D-09 XBig12= 1.65D-02 3.13D-02. 108 vectors produced by pass 2 Test12= 2.67D-14 1.00D-09 XBig12= 8.58D-04 5.28D-03. 108 vectors produced by pass 3 Test12= 2.67D-14 1.00D-09 XBig12= 2.09D-05 6.11D-04. 108 vectors produced by pass 4 Test12= 2.67D-14 1.00D-09 XBig12= 2.22D-07 5.17D-05. 108 vectors produced by pass 5 Test12= 2.67D-14 1.00D-09 XBig12= 1.36D-09 4.37D-06. 104 vectors produced by pass 6 Test12= 2.67D-14 1.00D-09 XBig12= 7.57D-12 3.49D-07. 45 vectors produced by pass 7 Test12= 2.67D-14 1.00D-09 XBig12= 4.24D-14 2.25D-08. 1 vectors produced by pass 8 Test12= 2.67D-14 1.00D-09 XBig12= 2.26D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 798 with 114 vectors. End of Minotr F.D. properties file 721 does not exist. 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 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 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 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 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 -1675.04361527 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT55327.900S Sat Mar 7 17:07:20 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 37 C C C C C S F F F F F C O C C C C C C C F F -0.116202 -0.327401 0.273953 0.282500 0.361952 1.384799 -0.430193 -0.442239 -0.442693 -0.335864 -0.390675 0.508172 -0.420951 0.412453 -0.176752 0.020794 0.016819 -0.043566 -0.046194 0.288338 -0.218450 -0.158600 -0.00000 -24.78158 -24.76613 -24.76146 -19.29059 -10.42459 -10.41523 -10.39504 -10.39192 -10.38604 -10.36305 -10.36091 -10.35908 -10.31938 -10.31833 -10.31787 -10.31538 -10.31515 -8.29455 -6.24849 -6.24811 -6.24102 -1.36683 -1.32074 -1.27467 -1.24640 -1.23992 -1.23003 -1.19376 -1.16826 -1.12625 -0.97057 -0.89023 -0.85820 -0.85742 -0.85018 -0.84773 -0.83804 -0.76867 -0.72553 -0.70054 -0.69303 -0.68028 -0.66226 -0.65373 -0.64583 -0.64447 -0.61947 -0.61667 -0.61003 -0.60610 -0.60117 -0.58468 -0.57411 -0.56917 -0.55610 -0.55401 -0.54943 -0.53767 -0.53527 -0.52430 -0.52103 -0.51498 -0.50926 -0.50670 -0.49958 -0.49636 -0.49172 -0.48010 -0.47966 -0.47642 -0.47115 -0.46993 -0.46527 -0.46334 -0.45844 -0.45371 -0.44816 -0.44540 -0.43789 -0.43005 -0.42396 -0.37366 -0.35282 -0.34974 -0.32873 -0.02035 0.04265 0.05117 0.07197 0.09984 0.13240 0.13631 0.14643 0.14853 0.15389 0.16020 0.17394 0.17716 0.18418 0.19403 0.19604 0.20104 0.20490 0.21431 0.22485 0.22712 0.23699 0.24057 0.24116 0.24907 0.26439 0.27560 0.28987 0.30256 0.30544 0.31200 0.33263 0.35682 0.37198 0.38276 0.38530 0.41159 0.43021 0.45649 0.46297 0.47102 0.48086 0.48230 0.49059 0.50284 0.52153 0.52781 0.53132 0.53724 0.54402 0.54752 0.56084 0.56540 0.57733 0.60096 0.60405 0.61111 0.61904 0.62106 0.63219 0.65275 0.65500 0.66421 0.66621 0.67569 0.68124 0.68640 0.69046 0.69183 0.70037 0.70385 0.70837 0.71860 0.71931 0.72839 0.73086 0.73996 0.74220 0.74878 0.75305 0.76095 0.76884 0.77879 0.78325 0.78509 0.79123 0.80004 0.80776 0.81082 0.82401 0.83161 0.84801 0.85423 0.86843 0.88751 0.89702 0.90447 0.91059 0.92084 0.94238 0.95139 0.96959 0.98791 1.01869 1.03456 1.05820 1.09904 1.11012 1.14919 1.15769 1.17846 1.19374 1.19664 1.20342 1.21713 1.22975 1.24427 1.24640 1.24958 1.25410 1.26270 1.27028 1.28374 1.29427 1.30103 1.30484 1.31199 1.32349 1.32925 1.34002 1.34218 1.34891 1.35467 1.36837 1.38070 1.38730 1.39377 1.42325 1.43836 1.44729 1.49514 1.51398 1.51703 1.53461 1.54280 1.54917 1.55188 1.56257 1.57295 1.57904 1.58544 1.59393 1.60509 1.60943 1.63348 1.64068 1.66123 1.66556 1.69133 1.69519 1.71076 1.72027 1.73726 1.74404 1.75944 1.77118 1.78974 1.79827 1.80551 1.81051 1.81952 1.82464 1.84185 1.84919 1.85585 1.86413 1.86837 1.87347 1.89236 1.89560 1.90088 1.90412 1.92087 1.93580 1.94680 1.95571 1.96915 1.97296 1.97987 1.99552 2.00799 2.01143 2.02316 2.04201 2.04559 2.05206 2.06011 2.08323 2.10963 2.11848 2.12026 2.15283 2.16797 2.19419 2.20113 2.22334 2.23782 2.24885 2.25839 2.26846 2.28703 2.30838 2.31910 2.33344 2.34154 2.34903 2.38667 2.39670 2.41181 2.41839 2.42425 2.43368 2.44964 2.45551 2.45591 2.48260 2.50122 2.54695 2.57134 2.60406 2.61433 2.66628 2.68077 2.68603 2.70281 2.71541 2.75387 2.77337 2.81122 2.82348 2.82800 2.85513 2.89545 2.90669 2.92090 2.94232 2.95573 2.97375 2.98625 3.00327 3.03384 3.04834 3.07449 3.10830 3.11154 3.11853 3.12316 3.12609 3.13135 3.14274 3.14955 3.15219 3.16024 3.16140 3.16497 3.17367 3.18100 3.18451 3.18779 3.19457 3.19924 3.20143 3.20885 3.21391 3.21623 3.21949 3.22473 3.24052 3.25713 3.26047 3.27862 3.35092 3.40432 3.42306 3.45902 3.49091 3.49287 3.51736 3.53051 3.58185 3.59982 3.60122 3.64692 3.65635 3.70660 3.97772 4.43618 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 H F -0.044546 -0.360545 0.041010 0.081276 0.111044 0.044868 0.107161 0.094504 0.062923 0.138583 0.137191 1.366192 -0.389798 -0.434245 -0.443340 -0.329207 -0.498748 0.368383 0.081327 0.063564 -0.418791 0.302025 0.039967 0.070351 -0.175915 -0.018309 -0.023849 -0.092686 0.038355 -0.095166 0.039686 0.288200 0.048984 0.048698 -0.218634 0.271462 -0.301975 -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 37 C C C C C S F F F F F C O C C C C C C C F F -0.044546 -0.360545 0.233330 0.246533 0.338696 1.366192 -0.389798 -0.434245 -0.443340 -0.329207 -0.498748 0.513273 -0.418791 0.412343 -0.175915 0.020046 0.015837 -0.043701 -0.046467 0.288200 -0.218634 -0.030513 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 205.098 6.751 184.213 -0.250 23.723 166.475 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9073 -16.4250 -1.5289 16.7502 -133.8432 -180.6928 -131.2671 -48.9911 -7.5026 2.2343 14.7578 -32.0918 17.3339 -48.9911 -7.5026 2.2343 -591.4943 -326.3125 -137.8955 -340.4372 -136.6087 -75.1984 -208.6535 -29.2845 -94.8665 -26.7899 -5738.2623 -9951.9179 -797.4635 -2768.4450 -118.5865 -2992.6760 330.8413 -78.8375 205.0946 -3173.6270 -1071.0515 -1800.7712 39.0220 -44.2638 -775.1719 0 -1675.0436153 2.791E-9 1.831E-6 10.9720783,-23.8594421,12.8873638,-36.4236798,-5.5780144,1.6611387 C01 [X(C13H15F7O1S1)] 1.1438041 -6.4620911 -0.6015211 0.|0.|0.|0.|0.|0. -0.000000604 0.000000346 0.000000801 -0.000000550 0.000000676 -0.000000116 0.000000277 -0.000000524 0.000001233 0.000000082 -0.000000474 0.000002739 0.000001165 -0.000001614 0.000000836 -0.000001546 0.000001727 0.000000824 -0.000002258 0.000002749 0.000000009 -0.000001911 0.000001959 0.000002099 -0.000000063 0.000000326 -0.000001166 0.000000843 -0.000000794 -0.000001745 -0.000000634 0.000001229 -0.000002056 -0.000000589 0.000000103 0.000003211 -0.000000797 0.000000699 0.000001973 0.000000889 -0.000001547 0.000002876 -0.000002147 0.000001995 0.000003482 -0.000000791 0.000000092 0.000004864 -0.000000429 -0.000000458 0.000004622 -0.000000433 0.000000933 -0.000001656 -0.000000756 0.000001104 -0.000000830 -0.000001147 0.000001854 -0.000002492 0.000000600 -0.000000266 -0.000002508 0.000000851 -0.000000387 -0.000003575 0.000000213 0.000000608 -0.000004547 0.000001685 -0.000001262 -0.000004419 0.000000898 -0.000000634 -0.000002445 0.000001446 -0.000001637 -0.000000972 0.000000412 0.000000020 -0.000003003 0.000001499 -0.000001930 0.000000041 0.000001846 -0.000002149 -0.000000544 0.000000529 -0.000000242 -0.000002022 -0.000000038 0.000000803 -0.000004176 0.000001053 -0.000001125 -0.000000422 0.000001972 -0.000002651 0.000001262 0.000000114 0.000000288 -0.000002390 0.000001121 -0.000001483 0.000000473 -0.000001065 0.000000574 0.000004985 -0.000001738 0.000001094 0.000004753 337.19232239999985 AuxInfo=1/0/N:1;2;3;6;9;18;22;25;26;27;28;30;32;13;14;15;16;17;35;37;21;12;4;5;7;8;10;11;19;20;23;24;29;31;33;34;36/rA:37nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0236,1.2714,.1192;2.3227,-.0813,-.2922;1.7633,.8357,.802;.8635,1.3935,.5361;1.8373,.4741,1.8306;2.5503,1.0652,-1.2863;3.3046,.9039,-2.0606;1.6617,1.6346,-1.5699;3.9786,.2726,.3734;4.0942,-.1385,1.3785;4.7557,.0555,-.3635;3.4055,3.9004,.3855;5.0226,4.1145,.133;3.6467,3.9645,2.0572;3.1191,4.0866,-1.2912;3.2415,5.4958,.4617;1.5393,3.9367,.6734;2.1692,-1.5647,-.5058;1.123,-1.7147,-.8299;2.8322,-1.889,-1.3264;2.4493,-2.2203,.6896;2.0538,-3.5762,.71;2.4793,-4.119,-.153;2.5081,-3.9951,1.6196;.5507,-3.7503,.7463;-.2326,-2.9163,1.5536;-.0776,-4.7457,-.0066;-1.6145,-3.0721,1.6147;.2467,-2.1274,2.1375;-1.4598,-4.9232,.05;.5173,-5.3964,-.6523;-2.2068,-4.0799,.8615;-2.2352,-2.4263,2.2377;-1.9602,-5.6977,-.5332;-3.5337,-4.2368,.9169;.6244,3.3745,-.3322;.0241,2.9001,-.9175; Gaussian 16 GINC-EXP-2-28 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 0 0 337.19232239999985 AuxInfo=1/0/N:1;2;3;6;9;18;22;25;26;27;28;30;32;13;14;15;16;17;35;37;21;12;4;5;7;8;10;11;19;20;23;24;29;31;33;34;36/rA:37nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0236,1.2714,.1192;2.3227,-.0813,-.2922;1.7633,.8357,.802;.8635,1.3935,.5361;1.8373,.4741,1.8306;2.5503,1.0652,-1.2863;3.3046,.9039,-2.0606;1.6617,1.6346,-1.5699;3.9786,.2726,.3734;4.0942,-.1385,1.3785;4.7557,.0555,-.3635;3.4055,3.9004,.3855;5.0226,4.1145,.133;3.6467,3.9645,2.0572;3.1191,4.0866,-1.2912;3.2415,5.4958,.4617;1.5393,3.9367,.6734;2.1692,-1.5647,-.5058;1.123,-1.7147,-.8299;2.8322,-1.889,-1.3264;2.4493,-2.2203,.6896;2.0538,-3.5762,.71;2.4793,-4.119,-.153;2.5081,-3.9951,1.6196;.5507,-3.7503,.7463;-.2326,-2.9163,1.5536;-.0776,-4.7457,-.0066;-1.6145,-3.0721,1.6147;.2467,-2.1274,2.1375;-1.4598,-4.9232,.05;.5173,-5.3964,-.6523;-2.2068,-4.0799,.8615;-2.2352,-2.4263,2.2377;-1.9602,-5.6977,-.5332;-3.5337,-4.2368,.9169;.6244,3.3745,-.3322;.0241,2.9001,-.9175; 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 R40 R41 1 1 1 1 1 2 2 2 3 3 4 6 6 8 9 9 12 12 12 12 12 17 18 18 18 21 22 22 22 25 25 26 26 27 27 28 28 30 30 32 36 2 3 6 9 12 3 6 18 4 5 17 7 8 17 10 11 13 14 15 16 17 36 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 34 35 37 1.5781 1.4982 1.4974 1.4051 2.6699 1.5334 1.5345 1.5065 1.0915 1.0928 2.6351 1.0929 1.0928 3.2167 1.0921 1.0927 1.6506 1.6902 1.7112 1.6056 1.8887 1.4712 1.1055 1.1037 1.3918 1.4125 1.1047 1.0996 1.5136 1.4003 1.3973 1.392 1.0923 1.3947 1.0929 1.3906 1.0912 1.3884 1.0911 1.3373 0.9633 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 4 8 8 12 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 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 36 12 36 36 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 74.9073 159.0051 96.9994 106.412 111.1814 106.6605 105.9296 125.7819 157.8612 93.9898 130.7549 131.2216 115.7063 117.9197 115.6271 116.6859 117.0157 105.6119 117.8507 115.3919 116.8077 115.9051 117.0192 102.8793 120.3999 120.1698 118.0741 104.6311 98.9959 89.1688 83.8436 90.381 89.9983 88.7682 85.9857 89.3961 85.4829 88.9611 82.6871 44.1674 103.1159 55.6708 80.9283 43.4045 120.1968 105.7661 109.481 108.756 108.0931 112.2338 112.2858 114.0929 110.6428 105.1886 112.8796 107.4503 110.1611 110.2785 120.0541 121.0399 118.9026 120.9293 119.5339 119.5351 120.9644 119.8463 119.1892 118.6989 121.573 119.728 118.6571 121.5447 119.7952 121.8432 119.0287 119.1275 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 A79 A80 A81 A82 A83 A84 1 13 14 17 1 13 14 17 12 12 12 36 12 12 12 36 16 17 15 37 16 17 15 37 13 1 1 16 13 1 1 16 -1 -1 -1 -1 -2 -2 -2 -2 193.3993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 188.4747 188.1647 186.3745 174.6225 181.1741 177.451 170.6386 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 D110 D111 D112 D113 D114 D115 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 3 1 2 7 6 6 6 1 1 1 14 14 14 15 15 15 16 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 4 6 6 6 8 8 8 12 12 12 12 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 17 8 8 8 17 17 17 17 17 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 36 17 17 17 4 12 36 4 8 36 4 8 36 4 8 36 4 8 36 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 0.429 171.3649 -58.1665 156.1803 -167.878 46.4688 51.962 -93.6912 -156.3056 58.6551 -46.8012 168.1595 89.2623 -55.777 -96.6267 96.922 -45.2155 148.3333 -147.9684 45.5803 87.363 -79.0883 -141.2909 125.9413 -51.5097 37.5349 158.6558 65.8881 -111.5629 -22.5184 -97.0734 170.1589 -7.2921 81.7525 27.9024 -64.8653 117.6837 -153.2717 60.161 -156.2316 -98.6105 44.9969 156.138 -59.6419 -45.2487 98.9714 175.2147 -68.5427 54.4775 71.4269 -172.3305 -49.3102 -79.8729 36.3697 159.39 -47.2128 -117.7562 98.7596 87.0833 25.2621 143.054 18.1683 88.6863 -127.171 -79.7397 39.8762 -164.6099 1.6165 -36.8426 -56.082 -97.4985 -135.9575 -155.197 90.8925 52.4334 33.194 176.4713 138.0122 118.7728 166.4608 49.7936 -72.2204 53.6913 169.4338 -70.2773 -41.0431 139.6337 -165.2763 15.4005 76.2848 -103.0383 -179.1228 1.365 0.2148 -179.2974 178.616 -1.4979 -0.7148 179.1713 0.3228 -179.8056 179.8349 -0.2935 0.6594 -179.9621 -179.2275 0.1511 -0.3822 179.8969 179.7438 0.0229 -0.1026 179.618 -179.4923 0.2283 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00669 0.00080 0.00104 0.00129 0.00143 0.00286 0.00311 0.00478 0.00513 0.00570 0.00627 0.00819 0.00985 0.01205 0.01470 0.01614 0.01697 0.01852 0.01854 0.01883 0.02125 0.02133 0.02277 0.02338 0.02352 0.02419 0.02592 0.02623 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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 A80 A81 A82 A83 A84 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 D110 D111 D112 D113 D114 D115 2.98224 2.83110 2.82967 2.65532 5.04535 2.89768 2.89978 2.84682 2.06264 2.06503 4.97960 2.06532 2.06506 6.07865 2.06371 2.06492 3.11910 3.19406 3.23365 3.03419 3.56903 2.78017 2.08900 2.08566 2.63017 2.66931 2.08753 2.07801 2.86024 2.64619 2.64043 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1.391825 2.079320 2.078551 0.000000 4.978854 3.645630 4.422377 5.113166 4.208051 5.076846 5.413997 5.701257 4.316363 4.053169 4.652083 7.604744 8.263924 7.823926 7.991164 9.152797 7.530595 2.353203 2.588974 2.756668 1.412540 0.000000 5.424673 4.043066 5.096396 5.785540 5.044128 5.307109 5.435913 5.981655 4.670198 4.560485 4.759514 8.090655 8.622042 8.461083 8.308872 9.664536 8.152344 2.597137 2.842197 2.544469 2.077445 1.104673 0.000000 5.500326 4.359693 4.955776 5.737185 4.524231 5.835508 6.178849 6.525588 4.682809 4.177067 5.039079 8.041647 8.619635 8.052530 8.611689 9.589415 8.046608 3.246392 3.621974 3.635857 2.004590 1.099637 1.777091 0.000000 5.632577 4.204700 4.743883 5.157537 4.547170 5.596304 6.092878 5.966262 5.298363 5.099169 5.779055 8.173952 9.067949 8.415527 8.495020 9.633893 7.750662 2.993960 2.637306 3.600715 2.438988 1.513576 2.159575 2.157269 0.000000 5.495199 4.239523 4.315747 4.561896 3.981992 5.626895 6.337781 5.835723 5.412558 5.144760 6.114726 7.814622 8.891937 7.915025 8.268502 9.166553 7.132917 3.440381 2.993767 4.329219 2.902312 2.524817 3.422392 2.946070 1.400306 0.000000 6.770444 5.253495 5.932459 6.234512 5.855621 6.504612 6.897505 6.795412 6.463744 6.367831 6.822013 9.329578 10.224151 9.695159 9.480462 10.776085 8.857805 3.926324 3.362446 4.285966 3.639711 2.534604 2.636651 3.145388 1.397256 2.409253 0.000000 6.527947 5.299270 5.228784 5.219678 4.953486 6.548150 7.315247 6.559599 6.633988 6.422720 7.367089 8.679142 9.894054 8.797095 9.060825 9.915609 7.743129 4.591779 3.913111 5.460948 4.253879 3.811667 4.580287 4.224589 2.429427 1.391970 2.791231 0.000000 4.830776 3.794675 3.586514 3.916774 3.064642 5.217441 6.013565 5.468064 4.774819 4.397225 5.599213 7.027244 8.110958 6.976890 7.656421 8.360049 6.370841 3.316532 3.121526 4.328952 2.637541 2.720775 3.767908 2.978364 2.159136 1.092284 3.399640 2.151667 0.000000 7.647166 6.153723 6.642168 6.747916 6.570579 7.329917 7.817211 7.441324 7.528403 7.450248 7.974410 10.081692 11.122383 10.444891 10.195227 11.438001 9.374517 4.975753 4.211842 5.433424 4.795408 3.820430 4.025471 4.366802 2.429560 2.791831 1.394691 2.428691 3.884104 0.000000 7.164962 5.624849 6.519683 6.901776 6.509246 6.803467 7.031727 7.182411 6.720830 6.675656 6.911620 9.790285 10.553205 10.235248 9.854213 11.282847 9.482047 4.175179 3.735373 4.256142 3.952318 2.744054 2.393807 3.329878 2.160282 3.402823 1.092928 3.884098 4.306148 2.150916 0.000000 7.519582 6.151076 6.318813 6.284111 6.167054 7.329032 7.984449 7.316606 7.578969 7.450159 8.190122 9.767798 10.951770 10.020184 9.984552 11.024411 8.850675 5.229206 4.420691 5.914207 5.016637 4.292945 4.794762 4.776147 2.779526 2.393791 2.393760 1.390562 3.385228 1.388403 3.383174 0.000000 6.768727 5.716102 5.356229 5.204601 5.016302 6.892757 7.762365 6.795207 7.026419 6.784851 7.861177 8.676159 9.994311 8.687384 9.140015 9.793271 7.561858 5.259987 4.603747 6.218482 4.937984 4.695954 5.550388 5.034084 3.426210 2.172254 3.882191 1.091152 2.501818 3.409077 4.974992 2.151533 0.000000 8.592606 7.067192 7.637562 7.707255 7.622355 8.163865 8.580883 8.243568 8.469679 8.438975 8.844868 11.034471 12.061575 11.467578 11.050231 12.383172 10.321099 5.842468 5.045631 6.172708 5.747293 4.707313 4.727140 5.243923 3.425534 3.882727 2.174355 3.409815 4.974976 1.091075 2.498637 2.150249 4.296058 0.000000 8.600813 7.281951 7.334873 7.154004 7.202404 8.365376 9.058316 8.224937 8.778580 8.671461 9.422130 10.707422 11.981929 10.959833 10.881830 11.867328 9.622911 6.456497 5.576456 7.146201 6.317731 5.630206 6.108508 6.087256 4.116806 3.611939 3.613295 2.350891 4.497818 2.350208 4.496439 1.337280 2.590067 2.590961 0.000000 3.222206 3.850813 3.004843 2.176139 3.815870 3.154718 4.034210 2.373840 4.622805 5.225640 5.299429 2.920024 4.484187 3.897621 2.765956 3.461153 1.471201 5.178011 5.137770 5.793684 5.972929 7.172259 7.721708 7.852950 7.206308 6.623042 8.156942 7.096567 6.042539 8.563964 8.777383 8.062746 6.959187 9.435328 8.762462 0.000000 3.567132 3.816295 3.200594 2.255640 4.089702 3.143976 4.006653 2.170001 4.920230 5.574166 5.548568 3.759355 5.250039 4.806775 3.335633 4.357930 2.429322 4.970465 4.744736 5.566697 5.889264 6.979371 7.475335 7.755770 6.875602 6.324842 7.700563 6.690657 5.887164 8.021398 8.315429 7.540727 6.590203 8.832237 8.182809 0.963338 0.000000 0.5407385 0.0897450 0.0835588 1 -1675.04361527 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) 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=5703079359. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.67D-14 1.00D-09 XBig12= 8.61D+01 4.07D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.67D-14 1.00D-09 XBig12= 8.67D+00 3.96D-01. 111 vectors produced by pass 2 Test12= 2.67D-14 1.00D-09 XBig12= 2.19D-01 5.86D-02. 111 vectors produced by pass 3 Test12= 2.67D-14 1.00D-09 XBig12= 3.56D-03 9.81D-03. 111 vectors produced by pass 4 Test12= 2.67D-14 1.00D-09 XBig12= 4.81D-05 9.81D-04. 111 vectors produced by pass 5 Test12= 2.67D-14 1.00D-09 XBig12= 3.15D-07 6.03D-05. 107 vectors produced by pass 6 Test12= 2.67D-14 1.00D-09 XBig12= 1.89D-09 4.71D-06. 40 vectors produced by pass 7 Test12= 2.67D-14 1.00D-09 XBig12= 9.39D-12 3.84D-07. 3 vectors produced by pass 8 Test12= 2.67D-14 1.00D-09 XBig12= 4.46D-14 2.46D-08. 2 vectors produced by pass 9 Test12= 2.67D-14 1.00D-09 XBig12= 2.24D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 818 with 114 vectors. Isotropic polarizability for W= 0.000000 211.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT7710.800S Sat Mar 7 17:12:10 2026 -24.78158 -24.76613 -24.76146 -19.29059 -10.42459 -10.41523 -10.39504 -10.39192 -10.38604 -10.36305 -10.36091 -10.35908 -10.31938 -10.31833 -10.31787 -10.31538 -10.31515 -8.29455 -6.24849 -6.24811 -6.24102 -1.36683 -1.32074 -1.27467 -1.24640 -1.23992 -1.23003 -1.19376 -1.16826 -1.12625 -0.97057 -0.89023 -0.85820 -0.85742 -0.85018 -0.84773 -0.83804 -0.76867 -0.72553 -0.70054 -0.69303 -0.68028 -0.66226 -0.65373 -0.64583 -0.64447 -0.61947 -0.61667 -0.61003 -0.60610 -0.60117 -0.58468 -0.57411 -0.56917 -0.55610 -0.55401 -0.54943 -0.53767 -0.53527 -0.52430 -0.52103 -0.51498 -0.50926 -0.50670 -0.49958 -0.49636 -0.49172 -0.48010 -0.47966 -0.47642 -0.47115 -0.46993 -0.46527 -0.46334 -0.45844 -0.45371 -0.44816 -0.44540 -0.43789 -0.43005 -0.42396 -0.37366 -0.35282 -0.34974 -0.32873 -0.02035 0.04265 0.05117 0.07197 0.09984 0.13240 0.13631 0.14643 0.14853 0.15389 0.16020 0.17394 0.17716 0.18418 0.19403 0.19604 0.20104 0.20490 0.21431 0.22485 0.22712 0.23699 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1.56257 1.57295 1.57904 1.58544 1.59393 1.60509 1.60943 1.63348 1.64068 1.66123 1.66556 1.69133 1.69519 1.71076 1.72027 1.73726 1.74404 1.75944 1.77118 1.78974 1.79827 1.80551 1.81051 1.81952 1.82464 1.84185 1.84919 1.85585 1.86413 1.86837 1.87347 1.89236 1.89560 1.90088 1.90412 1.92087 1.93580 1.94680 1.95571 1.96915 1.97296 1.97987 1.99552 2.00799 2.01143 2.02316 2.04201 2.04559 2.05206 2.06011 2.08323 2.10963 2.11848 2.12026 2.15283 2.16797 2.19419 2.20113 2.22334 2.23782 2.24885 2.25839 2.26846 2.28703 2.30838 2.31910 2.33344 2.34154 2.34903 2.38667 2.39670 2.41181 2.41839 2.42425 2.43368 2.44964 2.45551 2.45591 2.48260 2.50122 2.54695 2.57134 2.60406 2.61433 2.66628 2.68077 2.68603 2.70281 2.71541 2.75387 2.77337 2.81122 2.82348 2.82800 2.85513 2.89545 2.90669 2.92090 2.94232 2.95573 2.97375 2.98625 3.00327 3.03384 3.04834 3.07449 3.10830 3.11154 3.11853 3.12316 3.12609 3.13135 3.14274 3.14955 3.15219 3.16024 3.16140 3.16497 3.17367 3.18100 3.18451 3.18779 3.19457 3.19924 3.20143 3.20886 3.21391 3.21623 3.21949 3.22473 3.24052 3.25713 3.26047 3.27862 3.35092 3.40432 3.42306 3.45902 3.49091 3.49287 3.51736 3.53051 3.58185 3.59982 3.60122 3.64692 3.65635 3.70660 3.97772 4.43618 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 H F -0.044546 -0.360545 0.041010 0.081276 0.111044 0.044868 0.107161 0.094504 0.062923 0.138583 0.137191 1.366192 -0.389798 -0.434245 -0.443340 -0.329207 -0.498748 0.368383 0.081327 0.063564 -0.418791 0.302025 0.039967 0.070351 -0.175915 -0.018308 -0.023849 -0.092686 0.038355 -0.095166 0.039686 0.288200 0.048984 0.048698 -0.218634 0.271462 -0.301975 -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 37 C C C C C S F F F F F C O C C C C C C C F F -0.044546 -0.360545 0.233330 0.246533 0.338696 1.366192 -0.389798 -0.434245 -0.443340 -0.329207 -0.498748 0.513273 -0.418791 0.412343 -0.175915 0.020046 0.015837 -0.043701 -0.046467 0.288200 -0.218634 -0.030513 -0.00000 229.279 15.305 228.588 -3.876 27.920 177.346 205.098 6.751 184.213 -0.250 23.723 166.475 -252.9949 -7.3639 -4.0927 0.0006 0.0009 0.0014 7.9480 12.3741 19.3988 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -252.9925 11.6989 19.0963 29.6608 30.8231 41.5472 51.0914 67.6430 75.0863 89.5655 92.2880 126.5330 138.2177 163.2919 165.4221 194.4718 224.0600 229.2014 254.8948 292.3234 317.1522 333.2297 340.8499 360.5612 363.2591 375.3967 423.4911 432.9663 446.0566 468.8741 493.5752 502.3483 504.8982 514.8312 535.2336 560.9529 585.2928 649.0343 677.3489 686.4899 704.7255 723.1525 725.0217 775.9407 787.5595 847.4599 850.6120 852.4779 860.1156 875.7607 885.0422 939.8866 974.7088 983.4232 983.5859 1007.9483 1010.8413 1023.8855 1029.5238 1043.0171 1055.1004 1063.4285 1098.7775 1103.6672 1119.8041 1122.4807 1132.3625 1160.9571 1170.9510 1193.6113 1241.1213 1262.4020 1291.7424 1297.7599 1302.7952 1320.6247 1352.0894 1358.0064 1395.8554 1407.0877 1429.6609 1467.6357 1473.0374 1474.6679 1495.7000 1526.6350 1544.0878 1568.5505 1682.9611 1705.8013 3034.4818 3044.8588 3097.2119 3132.9144 3158.5923 3164.8661 3177.0192 3207.5540 3217.8375 3234.9655 3236.3126 3261.1918 3279.4138 3291.1409 3302.2825 5.8040 9.0983 10.5729 9.0952 4.8205 8.2626 7.5837 8.2518 7.7025 5.9160 6.1222 4.6654 7.0288 4.4037 4.1839 13.9593 5.9198 15.5555 17.9395 2.8020 2.6008 14.5015 4.3824 5.9371 7.7483 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