Gaussian 16 GINC-EXP-3-31 TVU3 Title Card Required ES64L-G16RevC.01 27-Feb-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 35 35 (5D, 7F) def2SVP RwB97XD def2SVP FTS # opt=(tight,ts,modredundant,noeigen,recalc=25,gdiis) freq wb97xd scrf=(solvent=water) nosymm def2svp 318.19391919999987 0 1 AuxInfo=1/0/N:1;2;3;6;9;18;22;25;26;27;28;30;32;13;14;15;16;17;35;21;12;4;5;7;8;10;11;19;20;23;24;29;31;33;34/rA:35nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.02,1.1369,-.0214;2.1823,-.1844,-.4071;1.7419,.7646,.6853;.8861,1.4053,.4572;1.8109,.4074,1.7158;2.4998,.899,-1.4154;3.2222,.6609,-2.2008;1.6685,1.5435,-1.7128;4.007,.2035,.2797;4.1246,-.1758,1.2972;4.7635,-.0644,-.4622;3.1949,3.6855,.2052;4.7673,3.9191,.7983;2.5886,3.718,1.8036;3.7662,3.9062,-1.3916;3.0606,5.2991,.2507;1.5643,3.7171,-.3942;2.0989,-1.6745,-.5224;1.0537,-1.8849,-.8216;2.7573,-2.0306,-1.3335;2.4161,-2.2475,.7069;2.0653,-3.6113,.8176;2.4981,-4.1936,-.0153;2.5429,-3.9573,1.7456;.5691,-3.8286,.8846;-.2265,-2.984,1.6688;-.0412,-4.8711,.1824;-1.6021,-3.1758,1.7575;.2383,-2.1584,2.2125;-1.4169,-5.0846,.2671;.563,-5.5307,-.4455;-2.176,-4.23,1.0551;-2.2323,-2.5229,2.3635;-1.9033,-5.896,-.2766;-3.4969,-4.4215,1.1374; g16 Output=BCP_TS_Water.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=1,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 5 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01368 -0.00036 0.00131 0.00206 0.00238 0.00387 0.00482 0.00623 0.00638 0.00991 0.01078 0.01120 0.01488 0.01521 0.01631 0.01666 0.01852 0.01855 0.02006 0.02125 0.02266 0.02352 0.02466 0.02536 0.02589 0.02811 0.03048 0.03480 0.03591 0.04394 0.04457 0.04861 0.05220 0.05301 0.05950 0.06130 0.06244 0.06854 0.07505 0.08040 0.09380 0.10198 0.10359 0.10458 0.10469 0.10798 0.10897 0.11081 0.11656 0.11821 0.12005 0.12261 0.12358 0.13082 0.13358 0.14125 0.15144 0.15617 0.17314 0.17578 0.18918 0.19205 0.19840 0.21342 0.22384 0.23440 0.23709 0.23736 0.24214 0.24895 0.25468 0.30308 0.30610 0.31184 0.31746 0.32399 0.32808 0.33094 0.33344 0.33425 0.34376 0.35151 0.36289 0.36348 0.36488 0.36649 0.36685 0.36822 0.36877 0.37133 0.39227 0.40640 0.43155 0.44995 0.46581 0.49560 0.49911 0.53770 0.54209 R5 A1 D6 D11 D46 1 0.55072 0.25858 -0.18447 0.18059 0.18005 D41 D5 D45 D12 D42 1 2 0.00000997 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 3.04301 2.84779 2.84709 2.62991 4.85213 2.85932 2.86143 2.82916 2.06565 2.06513 4.83629 2.06600 2.06564 4.82000 2.06394 2.06545 3.20685 3.23128 3.23230 3.06178 3.28311 2.09253 2.08564 2.63215 2.66916 2.08738 2.07796 2.85994 2.64647 2.64038 2.63029 2.06418 2.63577 2.06528 2.62796 2.06199 2.62356 2.06185 2.52727 1.43639 2.63180 1.67354 1.90978 1.83675 1.91466 1.83672 2.21499 2.61703 1.66354 2.29687 2.30846 2.00639 2.05941 2.03194 2.04557 2.02411 1.97117 2.06090 2.00644 2.04970 2.03036 2.02163 1.97243 2.10711 2.10402 2.06322 1.80567 1.64906 1.63927 1.49342 1.57003 1.56971 1.49997 1.49575 1.56001 1.49565 1.55983 1.48412 0.93842 1.69070 1.69642 1.83685 1.92233 1.90537 1.87908 1.95562 1.96054 1.99294 1.93099 1.83607 1.96926 1.87577 1.92291 1.92490 2.09441 2.11355 2.07519 2.11066 2.08619 2.08631 2.11127 2.09159 2.08032 2.07160 2.12192 2.08967 2.07086 2.12141 2.09086 2.12672 2.07727 2.07919 3.30565 3.29909 3.28832 3.13648 3.14264 3.10832 0.00824 -3.12938 -1.09249 2.70175 -3.07013 0.72411 0.78500 -1.70395 -2.70540 1.09116 -0.73180 3.06476 1.70026 -0.78636 -1.64246 1.64413 -0.73441 2.55218 -2.54940 0.73719 1.49671 -1.49988 3.13592 1.54714 -1.56118 -0.00672 2.25887 0.67010 -2.43823 -0.88377 -2.26809 2.42632 -0.68200 0.87246 -0.00076 -1.58953 1.58533 3.13979 1.06007 -2.71627 -1.91322 0.59362 2.71698 -1.06015 -0.59469 1.91136 3.05774 -1.20469 0.95563 1.38323 -2.87920 -0.71888 -1.53103 0.48973 2.65004 -0.39928 -1.66528 2.10321 1.31029 -0.32873 0.40810 1.67323 -2.09363 -1.31429 0.31347 0.47692 -0.46918 -1.17322 -2.11931 2.11725 1.17115 -2.66962 2.66747 2.89590 0.86825 -1.24972 0.94044 2.96106 -1.22283 -0.73286 2.41835 -2.90057 0.25064 1.31470 -1.81728 -3.12755 0.02249 0.00464 -3.12850 3.11912 -0.02476 -0.01296 3.12634 0.00497 -3.13893 3.13811 -0.00579 0.01137 -3.14102 -3.12794 0.00285 -0.00665 3.13986 3.13721 0.00054 -0.00142 3.13525 -3.13240 0.00426 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 3.04301 2.84779 2.84709 2.62991 4.85213 2.85932 2.86143 2.82916 2.06565 2.06513 4.83629 2.06600 2.06564 4.82000 2.06394 2.06545 3.20685 3.23129 3.23230 3.06178 3.28311 2.09253 2.08564 2.63215 2.66916 2.08738 2.07796 2.85994 2.64647 2.64038 2.63029 2.06418 2.63577 2.06528 2.62796 2.06199 2.62356 2.06185 2.52727 1.43639 2.63180 1.67354 1.90978 1.83675 1.91466 1.83672 2.21499 2.61703 1.66354 2.29687 2.30846 2.00639 2.05941 2.03194 2.04557 2.02411 1.97117 2.06090 2.00644 2.04970 2.03036 2.02163 1.97243 2.10711 2.10402 2.06322 1.80567 1.64906 1.63927 1.49342 1.57003 1.56971 1.49997 1.49575 1.56001 1.49565 1.55983 1.48412 0.93842 1.69070 1.69642 1.83685 1.92233 1.90537 1.87908 1.95562 1.96054 1.99294 1.93099 1.83607 1.96926 1.87577 1.92291 1.92490 2.09441 2.11355 2.07519 2.11066 2.08619 2.08631 2.11127 2.09159 2.08032 2.07160 2.12192 2.08967 2.07086 2.12141 2.09086 2.12672 2.07727 2.07919 3.30565 3.29909 3.28832 3.13648 3.14264 3.10832 0.00824 -3.12938 -1.09249 2.70175 -3.07013 0.72411 0.78500 -1.70395 -2.70540 1.09116 -0.73180 3.06476 1.70026 -0.78636 -1.64246 1.64413 -0.73441 2.55218 -2.54940 0.73719 1.49671 -1.49988 3.13592 1.54714 -1.56118 -0.00672 2.25887 0.67010 -2.43823 -0.88377 -2.26809 2.42632 -0.68200 0.87245 -0.00076 -1.58953 1.58533 3.13979 1.06007 -2.71627 -1.91322 0.59362 2.71698 -1.06015 -0.59469 1.91136 3.05774 -1.20469 0.95562 1.38323 -2.87920 -0.71888 -1.53103 0.48972 2.65004 -0.39928 -1.66528 2.10321 1.31029 -0.32873 0.40810 1.67323 -2.09363 -1.31429 0.31347 0.47692 -0.46918 -1.17321 -2.11931 2.11725 1.17115 -2.66962 2.66747 2.89591 0.86825 -1.24971 0.94044 2.96106 -1.22283 -0.73284 2.41836 -2.90056 0.25065 1.31472 -1.81726 -3.12755 0.02249 0.00464 -3.12850 3.11912 -0.02477 -0.01296 3.12634 0.00497 -3.13893 3.13811 -0.00579 0.01137 -3.14102 -3.12794 0.00285 -0.00665 3.13986 3.13721 0.00054 -0.00142 3.13525 -3.13240 0.00426 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000050 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.609989e-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 1.6103 1.507 1.5066 1.3917 2.5676 1.5131 1.5142 1.4971 1.0931 1.0928 2.5593 1.0933 1.0931 2.5506 1.0922 1.093 1.697 1.7099 1.7105 1.6202 1.7373 1.1073 1.1037 1.3929 1.4125 1.1046 1.0996 1.5134 1.4004 1.3972 1.3919 1.0923 1.3948 1.0929 1.3907 1.0912 1.3883 1.0911 1.3374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 82.2993 150.7908 95.8866 109.4224 105.2383 109.7019 105.2362 126.9097 149.945 95.3139 131.6012 132.265 114.9577 117.9953 116.4215 117.2023 115.9728 112.9396 118.0811 114.9605 117.4393 116.3313 115.8307 113.0119 120.7286 120.5513 118.2138 103.4575 94.484 93.9231 85.5665 89.9562 89.9377 85.942 85.7001 89.3821 85.6945 89.3719 85.0337 53.7673 96.87 97.1975 105.2439 110.1416 109.1697 107.6635 112.0489 112.3306 114.1868 110.6375 105.1989 112.8304 107.4739 110.1748 110.2889 120.0009 121.0974 118.8995 120.9319 119.5298 119.5366 120.9671 119.8391 119.1937 118.6938 121.5768 119.7293 118.6513 121.5481 119.7977 121.8519 119.0188 119.1288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 189.3996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 189.0241 188.4071 179.7073 180.06 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 0.4723 -179.3005 -62.5949 154.799 -175.9057 41.4882 44.9772 -97.6289 -155.0082 62.5188 -41.9292 175.5978 97.4179 -45.0551 -94.1059 94.2017 -42.0787 146.2289 -146.0698 42.2379 85.7554 -85.9369 179.675 88.6449 -89.4489 -0.385 129.4238 38.3937 -139.7001 -50.6362 -129.952 139.0179 -39.0759 49.988 -0.0435 -91.0736 90.8326 179.8965 60.7374 -155.631 -109.6195 34.012 155.6718 -60.7422 -34.0731 109.5129 175.1955 -69.0237 54.7534 79.2534 -164.9659 -41.1888 -87.7215 28.0592 151.8363 -22.8771 -95.4137 120.5052 75.0738 -18.8347 23.3822 95.8689 -119.9563 -75.3031 17.9607 27.3255 -26.8819 -67.2203 -121.4277 121.3095 67.1021 -152.9578 152.8349 165.9231 49.7469 -71.6036 53.8833 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10.954606 9.818095 10.520679 11.327443 9.334410 4.963550 4.192141 5.410574 4.790411 3.820864 4.025048 4.372976 2.429657 2.791922 1.394791 2.428812 3.884228 0.000000 7.125544 5.594137 6.515375 7.013786 6.454274 6.790876 6.966437 7.277619 6.727567 6.662076 6.888500 9.618910 10.428826 9.748586 10.019042 11.149350 9.316727 4.156522 3.709619 4.224767 3.944250 2.744966 2.391513 3.342690 2.160158 3.402832 1.092901 3.884150 4.306131 2.151032 0.000000 7.558252 6.131245 6.374592 6.455744 6.173192 7.370736 7.978559 7.469986 7.653812 7.505685 8.235475 9.622747 10.731438 9.326014 10.379478 10.924277 8.919364 5.224247 4.410324 5.900567 5.014510 4.292780 4.795008 4.776753 2.779511 2.393742 2.393710 1.390657 3.385254 1.388329 3.383135 0.000000 6.841525 5.715897 5.436430 5.373716 5.057066 6.955173 7.789168 6.949767 7.129674 6.874279 7.939908 8.542885 9.666532 7.936230 9.571384 9.698649 7.819097 5.268942 4.611532 6.221921 4.941612 4.695261 5.551732 5.026250 3.426336 2.172227 3.882278 1.091158 2.501849 3.409166 4.975050 2.151637 0.000000 8.599452 7.033635 7.670342 7.867748 7.603014 8.183404 8.544219 8.383460 8.514579 8.462219 8.856398 10.882717 11.934417 10.840363 11.390395 12.278410 10.240567 5.825900 5.020904 6.143867 5.740715 4.707979 4.726389 5.252778 3.425641 3.882823 2.174487 3.409941 4.975105 1.091083 2.498857 2.150216 4.296141 0.000000 8.655786 7.260457 7.403179 7.339643 7.223130 8.417641 9.061702 8.392068 8.863634 8.736820 9.476435 10.575409 11.771576 10.217863 11.348794 11.783853 9.725553 6.450942 5.565571 7.131644 6.315506 5.630132 6.108929 6.087997 4.116882 3.611903 3.613383 2.350931 4.497835 2.350238 4.496571 1.337372 2.590045 2.591010 0.000000 0.6684494 0.0934850 0.0882294 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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= 9.78D-02 8.13D-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= 1.53D-02 3.02D-02. 102 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 7.62D-04 6.15D-03. 102 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 2.12D-05 5.84D-04. 102 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 2.48D-07 4.95D-05. 102 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 1.49D-09 4.13D-06. 101 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 8.12D-12 2.93D-07. 42 vectors produced by pass 7 Test12= 2.41D-14 1.00D-09 XBig12= 4.00D-14 1.81D-08. 1 vectors produced by pass 8 Test12= 2.41D-14 1.00D-09 XBig12= 1.90D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 756 with 108 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 204.288 7.952 188.177 -1.223 21.702 160.960 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 0.000013289 -0.000339014 -0.000015299 -0.000047470 0.000117052 -0.000006391 -0.000015234 0.000012715 0.000025694 -0.000012736 -0.000025424 -0.000009610 -0.000007895 -0.000007976 0.000000333 0.000013293 0.000013124 -0.000037652 -0.000012305 -0.000013214 0.000015618 -0.000014564 -0.000026973 -0.000000515 0.000047697 0.000083405 0.000015808 -0.000007782 -0.000005573 0.000000684 -0.000019625 -0.000023072 -0.000011638 -0.000014038 -0.000266577 -0.000037473 0.000114649 0.000094146 0.000044103 -0.000048402 0.000085249 0.000122228 0.000037377 0.000094612 -0.000100168 0.000005393 0.000111194 0.000003797 -0.000087888 0.000085719 -0.000012140 0.000044127 -0.000029066 -0.000044502 0.000009049 0.000025291 0.000000438 -0.000000171 0.000017816 0.000018971 -0.000010965 -0.000004600 0.000043813 0.000029609 0.000001555 -0.000028399 -0.000007609 0.000009149 0.000011669 -0.000006013 -0.000001346 0.000003084 0.000000211 0.000002118 0.000012341 0.000009875 0.000003543 0.000003418 0.000012969 -0.000012642 -0.000007447 -0.000021749 -0.000007223 0.000001987 -0.000004229 0.000001231 -0.000004812 -0.000018161 -0.000002300 0.000005369 0.000001927 0.000004521 0.000001375 0.000090251 0.000014860 -0.000010557 0.000000791 0.000006473 -0.000000445 0.000005551 -0.000005836 -0.000007322 -0.000079224 -0.000012938 0.000003642 0.000339014 0.000057193 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 3 -1574.68395746 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT9232S 2026-02-27T19:28:15.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 16 17 18 21 22 25 26 27 28 30 32 35 C C C C C S F F F F F C O C C C C C C C F -0.107152 -0.333413 0.266153 0.274618 0.347321 1.378345 -0.443932 -0.453088 -0.453531 -0.353171 -0.455512 0.502979 -0.420815 0.411578 -0.176132 0.020723 0.016547 -0.044126 -0.046667 0.288043 -0.218769 -0.00000 -24.77006 -24.76599 -19.28999 -10.41680 -10.41227 -10.39185 -10.39000 -10.38486 -10.36226 -10.35805 -10.35443 -10.31918 -10.31810 -10.31756 -10.31523 -10.31497 -8.27729 -6.23118 -6.23114 -6.22389 -1.34464 -1.32069 -1.23804 -1.23000 -1.22734 -1.19759 -1.16665 -1.10972 -0.97034 -0.88968 -0.85955 -0.85769 -0.84702 -0.83266 -0.83172 -0.76787 -0.72530 -0.69912 -0.68965 -0.67730 -0.64430 -0.63791 -0.63763 -0.63204 -0.61955 -0.61663 -0.60772 -0.59708 -0.58397 -0.57112 -0.56831 -0.55606 -0.53680 -0.53532 -0.53481 -0.52611 -0.52317 -0.51940 -0.51306 -0.50011 -0.49829 -0.49375 -0.49143 -0.47780 -0.47464 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1.18642 1.20937 1.21753 1.22560 1.23167 1.23981 1.24912 1.25237 1.25662 1.26771 1.27129 1.28218 1.29067 1.30553 1.31020 1.31371 1.32150 1.32734 1.34034 1.34794 1.35889 1.36830 1.37964 1.38545 1.43457 1.44069 1.47471 1.50165 1.50575 1.50992 1.53646 1.54941 1.55477 1.56093 1.56656 1.57339 1.58424 1.59278 1.59512 1.61726 1.62998 1.66495 1.67119 1.69598 1.69913 1.70054 1.72806 1.73413 1.74446 1.75440 1.76377 1.78971 1.79594 1.80685 1.81055 1.81238 1.81966 1.83075 1.83940 1.84856 1.86297 1.86791 1.88564 1.89399 1.90174 1.91490 1.92480 1.93798 1.95335 1.96637 1.96926 1.97775 1.98903 2.00091 2.01143 2.01846 2.02640 2.04842 2.05193 2.05302 2.06655 2.08271 2.10769 2.11648 2.12603 2.15179 2.17025 2.18478 2.19398 2.20222 2.22963 2.24889 2.25817 2.26938 2.29053 2.31074 2.32011 2.32496 2.34124 2.34943 2.36179 2.38918 2.41232 2.42266 2.43400 2.44639 2.45326 2.47102 2.48749 2.50501 2.54795 2.58090 2.61018 2.62754 2.67018 2.68226 2.70090 2.70476 2.71507 2.75367 2.78904 2.80438 2.81690 2.82699 2.85752 2.87655 2.91671 2.92042 2.94246 2.95557 2.96881 2.97888 2.99990 3.01844 3.03488 3.07237 3.10677 3.13440 3.13511 3.13705 3.14302 3.14600 3.15119 3.16024 3.16348 3.16807 3.18423 3.18905 3.19116 3.19136 3.19359 3.20088 3.20257 3.20610 3.20693 3.21706 3.21890 3.25010 3.25190 3.25999 3.26281 3.26862 3.30675 3.36403 3.40422 3.42146 3.51499 3.51512 3.54486 3.58124 3.60106 3.65617 3.66662 3.72248 3.97766 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 -0.104306 -0.334488 0.062440 0.097690 0.105815 0.069621 0.104194 0.100447 0.070742 0.138528 0.137844 1.377914 -0.444067 -0.453169 -0.453606 -0.353471 -0.455517 0.356390 0.084146 0.062571 -0.420772 0.302670 0.039528 0.069595 -0.176278 -0.018248 -0.023551 -0.093097 0.038916 -0.095405 0.039981 0.288052 0.049009 0.048776 -0.218892 -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 -0.104306 -0.334488 0.265945 0.274262 0.347114 1.377914 -0.444067 -0.453169 -0.453606 -0.353471 -0.455517 0.503106 -0.420772 0.411793 -0.176278 0.020668 0.016430 -0.044089 -0.046630 0.288052 -0.218892 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 204.159 7.981 188.319 -1.332 21.660 160.704 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3354 -17.5468 -2.4706 17.7231 -138.4825 -178.7047 -124.4421 -60.9066 -5.6853 1.7688 8.7272 -31.4949 22.7677 -60.9066 -5.6853 1.7688 -610.3842 -246.2718 -143.0774 -361.7850 -140.1072 -71.3690 -199.9622 11.6795 -91.5126 -18.0806 -5581.0354 -9548.1021 -812.1921 -2749.1160 22.5272 -2932.5468 530.3340 58.4012 377.1161 -3164.1461 -1023.7569 -1730.3805 130.1276 45.2805 -719.7147 0 -1574.6839575 8.448E-9 4.826E-7 6.4884745,-23.4156824,16.927208,-45.2825806,-4.2268658,1.3150702 C01 [X(C13H14F6O1S1)] -0.1319744 -6.9034607 -0.9720248 0.|0.|0.|0.|0.|0. -0.000000347 0.000000314 0.000000160 -0.000000018 0.000000095 0.000000039 -0.000000388 0.000000098 -0.000000080 -0.000000495 -0.000000107 -0.000000407 -0.000000653 0.000000188 -0.000000035 0.000000194 0.000000059 0.000000149 0.000000395 0.000000072 0.000000316 0.000000103 -0.000000180 -0.000000198 -0.000000238 0.000000476 0.000000569 -0.000000408 0.000000575 0.000000691 0.000000061 0.000000522 0.000000803 -0.000000753 0.000000380 -0.000000304 -0.000001021 0.000000659 0.000000493 -0.000001341 0.000000374 -0.000000064 -0.000000463 0.000000230 0.000000295 -0.000001153 0.000000203 -0.000000123 -0.000000726 -0.000000040 -0.000000443 0.000000407 -0.000000133 0.000000428 0.000000447 -0.000000196 -0.000000067 0.000000673 0.000000075 0.000000393 0.000000099 0.000000132 0.000000351 0.000000427 0.000000364 0.000000365 0.000000677 0.000000148 0.000000606 0.000000153 0.000000324 0.000000566 0.000000392 -0.000000166 -0.000000006 0.000000014 -0.000000153 -0.000000310 0.000000727 -0.000000362 -0.000000053 -0.000000017 -0.000000438 -0.000000665 -0.000000292 -0.000000015 -0.000000255 0.000000849 -0.000000583 -0.000000384 0.000001057 -0.000000240 0.000000219 0.000000380 -0.000000639 -0.000000705 -0.000000282 -0.000000483 -0.000000892 0.000001101 -0.000000702 -0.000000427 0.000000439 -0.000000853 -0.000001024 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:3.0214,1.1398,-.0217;2.1822,-.1811,-.4011;1.7469,.7698,.6923;.8898,1.4098,.4676;1.8211,.4137,1.7228;2.4939,.9016,-1.4127;3.2121,.6625,-2.2015;1.6605,1.5451,-1.7065;4.0063,.202,.2736;4.1285,-.1776,1.2903;4.7576,-.0683,-.4728;3.2044,3.6911,.2029;4.7813,3.9242,.7849;2.609,3.7273,1.8054;3.7651,3.9096,-1.3983;3.0729,5.3053,.2471;1.57,3.725,-.3852;2.0932,-1.6712,-.5162;1.047,-1.8782,-.8141;2.7496,-2.0295,-1.3279;2.4101,-2.2446,.7129;2.0624,-3.6092,.8217;2.4986,-4.1897,-.0107;2.5387,-3.955,1.7506;.5666,-3.8308,.885;-.2341,-2.9859,1.6638;-.0381,-4.8779,.185;-1.6094,-3.1821,1.7491;.2262,-2.1566,2.2055;-1.4134,-5.0958,.2664;.5702,-5.5378,-.4387;-2.1776,-4.2408,1.049;-2.2435,-2.5289,2.3507;-1.8953,-5.9109,-.2757;-3.4982,-4.4365,1.128; Gaussian 16 GINC-EXP-3-31 TVU3 Title Card Required ES64L-G16RevC.01 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.19391919999987 AuxInfo=1/0/N:1;2;3;6;9;18;22;25;26;27;28;30;32;13;14;15;16;17;35;21;12;4;5;7;8;10;11;19;20;23;24;29;31;33;34/rA:35nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0214,1.1398,-.0217;2.1822,-.1811,-.4011;1.7469,.7698,.6923;.8898,1.4098,.4676;1.8211,.4137,1.7228;2.4939,.9016,-1.4127;3.2121,.6625,-2.2015;1.6605,1.5451,-1.7065;4.0063,.202,.2736;4.1285,-.1776,1.2903;4.7576,-.0683,-.4728;3.2044,3.6911,.2029;4.7813,3.9242,.7849;2.609,3.7273,1.8054;3.7651,3.9096,-1.3983;3.0729,5.3053,.2471;1.57,3.725,-.3852;2.0932,-1.6712,-.5162;1.047,-1.8782,-.8141;2.7496,-2.0295,-1.3279;2.4101,-2.2446,.7129;2.0624,-3.6092,.8217;2.4986,-4.1897,-.0107;2.5387,-3.955,1.7506;.5666,-3.8308,.885;-.2341,-2.9859,1.6638;-.0381,-4.8779,.185;-1.6094,-3.1821,1.7491;.2262,-2.1566,2.2055;-1.4134,-5.0958,.2664;.5702,-5.5378,-.4387;-2.1776,-4.2408,1.049;-2.2435,-2.5289,2.3507;-1.8953,-5.9109,-.2757;-3.4982,-4.4365,1.128; 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 1.6103 1.507 1.5066 1.3917 2.5676 1.5131 1.5142 1.4971 1.0931 1.0928 2.5593 1.0933 1.0931 2.5506 1.0922 1.093 1.697 1.7099 1.7105 1.6202 1.7373 1.1073 1.1037 1.3929 1.4125 1.1046 1.0996 1.5134 1.4004 1.3972 1.3919 1.0923 1.3948 1.0929 1.3907 1.0912 1.3883 1.0911 1.3374 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 82.2993 150.7908 95.8866 109.4224 105.2383 109.7019 105.2362 126.9097 149.945 95.3139 131.6012 132.265 114.9577 117.9953 116.4215 117.2023 115.9728 112.9396 118.0811 114.9605 117.4393 116.3313 115.8307 113.0119 120.7286 120.5513 118.2138 103.4575 94.484 93.9231 85.5665 89.9562 89.9377 85.942 85.7001 89.3821 85.6945 89.3719 85.0337 53.7673 96.87 97.1975 105.2439 110.1416 109.1697 107.6635 112.0489 112.3306 114.1868 110.6375 105.1989 112.8304 107.4739 110.1748 110.2889 120.0009 121.0974 118.8995 120.9319 119.5298 119.5366 120.9671 119.8391 119.1937 118.6938 121.5768 119.7293 118.6513 121.5481 119.7977 121.8519 119.0188 119.1288 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 189.3996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 189.0241 188.4071 179.7073 180.06 178.0938 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 0.4723 -179.3005 -62.5949 154.799 -175.9057 41.4882 44.9772 -97.6289 -155.0082 62.5188 -41.9292 175.5978 97.4179 -45.0551 -94.1059 94.2017 -42.0787 146.2289 -146.0698 42.2379 85.7554 -85.9369 179.675 88.6449 -89.4489 -0.385 129.4238 38.3937 -139.7001 -50.6362 -129.952 139.0179 -39.0759 49.988 -0.0435 -91.0736 90.8326 179.8965 60.7374 -155.631 -109.6195 34.012 155.6718 -60.7422 -34.0731 109.5129 175.1955 -69.0237 54.7534 79.2534 -164.9659 -41.1888 -87.7215 28.0592 151.8363 -22.8771 -95.4137 120.5052 75.0738 -18.8347 23.3822 95.8689 -119.9563 -75.3031 17.9607 27.3255 -26.8819 -67.2203 -121.4277 121.3095 67.1021 -152.9578 152.8349 165.9231 49.7469 -71.6036 53.8833 169.6565 -70.0629 -41.9895 138.5612 -166.1902 14.3605 75.327 -104.1223 -179.1955 1.2886 0.2659 -179.25 178.7126 -1.4188 -0.7426 179.1259 0.2847 -179.8477 179.8006 -0.3318 0.6516 -179.9671 -179.2178 0.1636 -0.381 179.9008 179.7489 0.0307 -0.0811 179.6368 -179.4736 0.2443 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01363 0.00059 0.00114 0.00155 0.00217 0.00304 0.00420 0.00620 0.00635 0.00967 0.01070 0.01110 0.01485 0.01517 0.01634 0.01658 0.01852 0.01855 0.02003 0.02123 0.02266 0.02350 0.02459 0.02530 0.02590 0.02807 0.03046 0.03487 0.03590 0.04396 0.04458 0.04862 0.05220 0.05309 0.05950 0.06135 0.06251 0.06845 0.07466 0.08038 0.09387 0.10200 0.10360 0.10453 0.10467 0.10799 0.10895 0.11081 0.11649 0.11801 0.12010 0.12240 0.12351 0.13070 0.13341 0.14109 0.15181 0.15630 0.17282 0.17569 0.18916 0.19143 0.19837 0.21321 0.22376 0.23379 0.23700 0.23741 0.24217 0.24901 0.25450 0.30330 0.30609 0.31177 0.31739 0.32389 0.32812 0.33095 0.33358 0.33429 0.34374 0.35176 0.36286 0.36347 0.36485 0.36646 0.36672 0.36823 0.36877 0.37131 0.39226 0.40636 0.43144 0.44999 0.46567 0.49556 0.49907 0.53766 0.54211 R5 A1 D6 D46 D11 1 0.55002 0.25794 -0.18454 0.18029 0.18009 D41 D5 D45 D12 D42 Angle between quadratic step and forces= 75.37 degrees. 1 2 0.00001968 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 3.04301 2.84779 2.84709 2.62991 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7.323668 6.706755 6.720575 6.493208 7.427793 8.532586 9.605778 8.095567 9.438416 9.809029 7.897589 4.596118 3.914945 5.458729 4.255545 3.811121 4.581255 4.219491 2.429516 1.391892 2.791313 0.000000 4.862061 3.810889 3.628486 4.022440 3.063161 5.252283 6.023662 5.573447 4.856372 4.470112 5.662828 6.861157 7.729345 6.360648 7.893598 8.223086 6.565830 3.336007 3.141477 4.343767 2.646697 2.719635 3.769428 2.964543 2.159252 1.092320 3.399702 2.151642 0.000000 7.657240 6.126031 6.676401 6.904224 6.552683 7.352263 7.787435 7.579119 7.578916 7.479950 7.993959 9.926614 10.954606 9.818095 10.520679 11.327443 9.334410 4.963550 4.192141 5.410574 4.790411 3.820864 4.025048 4.372976 2.429657 2.791922 1.394791 2.428812 3.884228 0.000000 7.125544 5.594137 6.515375 7.013786 6.454274 6.790876 6.966437 7.277619 6.727567 6.662076 6.888500 9.618910 10.428826 9.748586 10.019042 11.149350 9.316727 4.156522 3.709619 4.224767 3.944250 2.744966 2.391513 3.342690 2.160158 3.402832 1.092901 3.884150 4.306131 2.151032 0.000000 7.558252 6.131245 6.374592 6.455744 6.173192 7.370736 7.978559 7.469986 7.653812 7.505685 8.235475 9.622747 10.731438 9.326014 10.379478 10.924277 8.919364 5.224247 4.410324 5.900567 5.014510 4.292780 4.795008 4.776753 2.779511 2.393742 2.393710 1.390657 3.385254 1.388329 3.383135 0.000000 6.841525 5.715897 5.436430 5.373716 5.057066 6.955173 7.789168 6.949767 7.129674 6.874279 7.939908 8.542885 9.666532 7.936230 9.571384 9.698649 7.819097 5.268942 4.611532 6.221921 4.941612 4.695261 5.551732 5.026250 3.426336 2.172227 3.882278 1.091158 2.501849 3.409166 4.975050 2.151637 0.000000 8.599452 7.033635 7.670342 7.867748 7.603014 8.183404 8.544219 8.383460 8.514579 8.462219 8.856398 10.882717 11.934417 10.840363 11.390395 12.278410 10.240567 5.825900 5.020904 6.143867 5.740715 4.707979 4.726389 5.252778 3.425641 3.882823 2.174487 3.409941 4.975105 1.091083 2.498857 2.150216 4.296141 0.000000 8.655786 7.260457 7.403179 7.339643 7.223130 8.417641 9.061702 8.392068 8.863634 8.736820 9.476435 10.575409 11.771576 10.217863 11.348794 11.783853 9.725553 6.450942 5.565571 7.131644 6.315506 5.630132 6.108929 6.087997 4.116882 3.611903 3.613383 2.350931 4.497835 2.350238 4.496571 1.337372 2.590045 2.591010 0.000000 0.6684494 0.0934850 0.0882294 1 -1574.68395746 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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= 8.77D+01 3.41D+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= 9.58D+00 2.87D-01. 105 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 2.86D-01 6.83D-02. 105 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 3.74D-03 8.66D-03. 105 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 5.75D-05 9.17D-04. 105 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 3.82D-07 7.84D-05. 104 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 2.35D-09 4.98D-06. 37 vectors produced by pass 7 Test12= 2.41D-14 1.00D-09 XBig12= 1.21D-11 4.17D-07. 3 vectors produced by pass 8 Test12= 2.41D-14 1.00D-09 XBig12= 6.20D-14 2.95D-08. 3 vectors produced by pass 9 Test12= 2.41D-14 1.00D-09 XBig12= 3.09D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.82D-15 Solved reduced A of dimension 777 with 108 vectors. Isotropic polarizability for W= 0.000000 212.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5929.700S 2026-02-27T19:31:26.000 -24.77006 -24.76599 -19.29000 -10.41680 -10.41227 -10.39185 -10.39000 -10.38486 -10.36226 -10.35805 -10.35443 -10.31918 -10.31810 -10.31756 -10.31523 -10.31497 -8.27729 -6.23118 -6.23114 -6.22389 -1.34464 -1.32069 -1.23804 -1.23000 -1.22734 -1.19759 -1.16665 -1.10972 -0.97034 -0.88968 -0.85955 -0.85769 -0.84702 -0.83266 -0.83172 -0.76787 -0.72530 -0.69912 -0.68965 -0.67730 -0.64430 -0.63791 -0.63763 -0.63204 -0.61955 -0.61663 -0.60773 -0.59708 -0.58397 -0.57112 -0.56831 -0.55606 -0.53680 -0.53532 -0.53481 -0.52611 -0.52317 -0.51940 -0.51306 -0.50011 -0.49829 -0.49375 -0.49143 -0.47780 -0.47464 -0.46239 -0.46169 -0.46134 -0.45914 -0.45751 -0.45072 -0.44508 -0.43758 -0.43207 -0.42355 -0.42288 -0.37309 -0.34958 -0.33022 -0.32682 -0.01009 0.04018 0.04347 0.05580 0.12860 0.13632 0.14641 0.15192 0.15626 0.15717 0.16361 0.17417 0.17899 0.18228 0.19103 0.19488 0.20213 0.20497 0.20968 0.22498 0.22871 0.23882 0.24127 0.24879 0.25146 0.26856 0.27411 0.29103 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1.70054 1.72806 1.73413 1.74446 1.75440 1.76377 1.78971 1.79594 1.80685 1.81055 1.81238 1.81966 1.83075 1.83940 1.84856 1.86297 1.86791 1.88564 1.89399 1.90174 1.91490 1.92480 1.93798 1.95335 1.96637 1.96926 1.97775 1.98903 2.00091 2.01143 2.01846 2.02640 2.04842 2.05193 2.05302 2.06655 2.08271 2.10769 2.11648 2.12603 2.15179 2.17025 2.18478 2.19398 2.20222 2.22963 2.24889 2.25817 2.26938 2.29053 2.31074 2.32011 2.32496 2.34124 2.34943 2.36179 2.38918 2.41232 2.42266 2.43400 2.44639 2.45326 2.47102 2.48749 2.50501 2.54795 2.58090 2.61018 2.62754 2.67018 2.68226 2.70090 2.70476 2.71507 2.75367 2.78904 2.80438 2.81690 2.82699 2.85752 2.87655 2.91671 2.92042 2.94246 2.95557 2.96881 2.97888 2.99990 3.01844 3.03488 3.07237 3.10677 3.13440 3.13511 3.13705 3.14302 3.14600 3.15119 3.16024 3.16348 3.16807 3.18423 3.18905 3.19116 3.19136 3.19359 3.20088 3.20257 3.20610 3.20693 3.21706 3.21890 3.25010 3.25190 3.25999 3.26281 3.26862 3.30675 3.36403 3.40422 3.42146 3.51499 3.51512 3.54486 3.58124 3.60106 3.65617 3.66662 3.72248 3.97766 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 -0.104307 -0.334487 0.062440 0.097690 0.105815 0.069621 0.104194 0.100447 0.070742 0.138528 0.137844 1.377913 -0.444066 -0.453168 -0.453606 -0.353471 -0.455517 0.356390 0.084146 0.062571 -0.420773 0.302670 0.039528 0.069595 -0.176277 -0.018247 -0.023551 -0.093097 0.038916 -0.095406 0.039981 0.288052 0.049008 0.048776 -0.218892 -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 -0.104307 -0.334487 0.265945 0.274262 0.347115 1.377913 -0.444066 -0.453168 -0.453606 -0.353471 -0.455517 0.503107 -0.420773 0.411793 -0.176277 0.020668 0.016430 -0.044089 -0.046630 0.288052 -0.218892 0.00000 226.582 16.642 239.013 -6.161 25.466 172.999 204.159 7.981 188.319 -1.332 21.660 160.704 -326.8087 -6.7365 -1.9964 -0.0018 -0.0010 0.0016 6.3451 11.6321 19.8166 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 -326.8059 10.7752 19.7821 29.9234 36.0859 38.6190 50.2554 81.6199 84.7496 97.4150 129.7343 156.4272 175.1762 226.7415 269.2585 272.1592 275.2195 284.2133 321.8980 343.4636 350.9335 370.0437 424.4715 432.6036 444.7911 463.1985 480.7131 482.5143 487.4800 492.8778 514.2055 538.0760 550.1285 587.1096 649.2594 661.5333 670.3178 701.9599 723.5699 747.2216 769.8061 782.2191 815.7626 836.0396 850.9111 860.1666 876.0650 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