Gaussian 16 GINC-C312-052 MDIXON21 Title Card Required ES64L-G16RevC.01 25-Dec-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 45 45 (5D, 7F) def2TZVP RM062X def2TZVP FOpt # opt=(calcfc,noeigen,maxstep=1,notrust) freq scrf=(solvent=acetonitrile) nosymm def2tzvp m062x 330.2505999999999 0 1 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;32;35;36;37;38;40;42;21;5;6;7;8;24;25;11;12;13;15;16;17;20;23;26;27;28;29;30;31;33;34;39;41;43;44;45/rA:45nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0H0O0S0H0H0H0H0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6209,.9155,-1.3884;-.2986,.4138,-.4161;-.9707,-.8074,-.6486;-.4717,-.5467,-2.9537;-.8705,-1.3812,-1.8692;.6566,.2149,-2.5745;1.4122,1.8314,-1.2991;-1.6215,-1.4464,.1919;-.521,1.0705,.9158;-.0259,-1.4696,-4.0623;-.8626,-2.086,-4.3871;.332,-.8797,-4.9044;.7777,-2.1098,-3.7007;-1.6214,.3564,-3.371;-1.3147,.9531,-4.2287;-2.4774,-.2551,-3.6522;-1.9117,1.0236,-2.5601;-2.2159,2.703,2.4492;.2842,2.7929,2.3886;.3597,2.1287,3.2577;-.4274,-.0186,2.0133;.958,-.4914,2.3544;1.6017,.3837,2.3849;.4127,2.0375,1.1793;-2.2548,1.6922,.9422;-.8968,.3056,2.858;-3.1406,3.277,2.4268;1.1592,3.4379,2.3942;.8863,-.9113,3.3562;-1.0056,-.7952,1.5966;-2.2488,2.0703,3.3391;-.9933,3.603,2.456;-1.0332,4.2942,1.6131;-.9725,4.1898,3.3764;1.4846,-1.5146,1.3856;2.4212,-1.1566,.4213;1.0373,-2.8304,1.4495;2.8952,-2.1002,-.4791;2.7622,-.129,.3635;1.5089,-3.7757,.5489;.3144,-3.1148,2.2042;2.4364,-3.4105,-.4181;3.6209,-1.8092,-1.2305;1.1536,-4.7965,.6034;2.8038,-4.1468,-1.1203; g16 /opt/apps/gaussian/16rC.01/g16/l1.exe "/tmp/Gau-472314.inp" -scrdir="/tmp/" nprocshared=64 mem=128GB # opt=(calcfc,noeigen,maxstep=1,notrust) freq scrf=(solvent=acetonitri 1/8=1,9=1,10=4,11=1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2201,71=2,72=2,74=-55,140=1/1,2,3 4//1 5/5=2,38=5,53=2/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/8=1,9=1,10=4,11=1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2205,71=1,72=2,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 7/30=1/1,2,3,16 1/8=1,9=1,11=1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 4 4 9 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 19 21 21 21 22 22 22 32 32 35 35 36 36 37 37 38 38 40 40 42 2 6 7 3 9 5 8 5 6 10 14 21 24 25 11 12 13 15 16 17 25 27 31 32 20 24 28 32 22 26 30 23 29 35 33 34 36 37 38 39 40 41 42 43 42 44 45 1.4291 1.3781 1.2137 1.4132 1.5016 1.3525 1.2402 1.4253 1.4131 1.5097 1.5204 1.549 1.3698 1.8421 1.0888 1.0887 1.0892 1.089 1.0889 1.0895 1.8151 1.0886 1.0923 1.5181 1.0965 1.4316 1.0871 1.5142 1.503 1.0193 1.0541 1.0868 1.0886 1.5043 1.0908 1.0917 1.3912 1.3912 1.3877 1.0843 1.3882 1.083 1.3897 1.0843 1.3888 1.0823 1.0817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 2 2 2 21 21 24 4 4 4 11 11 12 4 4 4 15 15 16 25 25 25 27 27 31 20 20 20 24 24 28 9 9 9 22 22 26 21 21 21 23 23 29 9 9 18 18 18 19 19 33 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 24 25 32 32 32 32 32 32 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 21 24 25 24 25 25 11 12 13 12 13 13 15 16 17 16 17 17 27 31 32 31 32 32 24 28 32 28 32 32 22 26 30 26 30 30 23 29 35 29 35 35 19 18 19 33 34 33 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 115.0724 129.3734 115.472 119.8324 123.0392 116.9601 118.6717 125.6873 115.5864 109.5594 106.4679 110.1822 106.8993 110.9337 112.6342 117.3284 118.964 108.1803 112.2346 107.4415 108.5935 106.4994 113.6154 109.7643 109.5043 109.4748 109.1816 109.4661 109.4355 109.1897 109.378 111.1619 109.007 109.0076 109.0645 104.9679 110.6776 110.5587 107.2519 111.8178 111.3459 110.1057 107.4502 110.2933 104.1951 113.3062 111.191 115.9562 109.6202 101.815 109.6546 111.3188 108.0198 107.4027 105.6347 112.9833 108.8913 111.0014 110.6912 118.2821 100.3486 111.229 110.0432 109.7403 109.5977 108.0051 108.1508 120.4718 120.0785 119.4497 120.3192 119.5071 120.1593 120.3326 119.6694 119.9975 119.9913 119.719 120.2893 119.9713 119.8765 120.1521 119.9311 120.078 119.9904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 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 D116 D117 D118 D119 D120 6 6 7 7 2 7 1 1 9 9 1 1 1 3 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 2 2 24 24 24 25 25 25 2 21 25 2 21 24 27 31 32 25 25 25 27 27 27 31 31 31 20 28 32 20 20 20 24 24 24 28 28 28 9 9 9 26 26 26 30 30 30 21 21 23 23 29 29 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 44 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 2 2 2 2 6 6 3 3 3 3 9 9 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 24 24 24 25 25 25 25 25 25 32 32 32 32 32 32 32 32 32 24 24 24 32 32 32 32 32 32 32 32 32 22 22 22 22 22 22 22 22 22 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 42 3 9 3 9 4 4 5 8 5 8 21 24 25 21 24 25 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 22 26 30 22 26 30 22 26 30 19 19 19 18 18 18 9 9 9 19 33 34 19 33 34 19 33 34 9 9 9 18 33 34 18 33 34 18 33 34 23 29 35 23 29 35 23 29 35 36 37 36 37 36 37 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 45 7.2989 -177.5644 -169.2144 5.9223 23.7079 -159.2771 -9.1541 168.0323 175.4192 -7.3944 -130.7428 -10.9533 114.6427 44.5244 164.3138 -70.0902 -19.6425 162.891 47.5223 162.7813 -74.7922 -50.2961 -165.2794 71.5689 62.6011 -177.554 -57.5752 179.6446 -60.5104 59.4683 -58.2656 61.5794 -178.4418 -177.4025 -58.1955 62.298 61.0973 -179.6957 -59.2022 -58.6851 60.5219 -178.9846 75.8141 -159.3888 -45.1782 -46.2382 78.5588 -167.2306 -168.9526 -44.1556 70.055 177.007 -63.4446 54.8572 -169.5765 74.6922 -44.8089 168.3507 -76.2434 47.6105 -59.4222 62.2291 -178.8749 -175.9911 -54.3398 64.5562 64.0462 -174.3025 -55.4065 61.774 176.7343 -62.271 -60.862 177.2276 59.6195 63.0807 -58.8297 -176.4378 -179.9576 58.1319 -59.4762 41.6265 157.7342 -81.1186 -83.1529 32.9547 154.102 157.3752 -86.5172 34.63 103.4333 -76.6401 -17.2845 162.6421 -138.3299 41.5966 -179.3733 -0.7504 0.6996 179.3226 179.3019 -0.4419 -0.7708 179.4854 -0.1488 179.6409 -178.7628 1.0269 0.2908 -179.804 -179.9662 -0.061 -0.3368 179.9086 179.8748 0.1202 0.266 -179.9793 -179.639 0.1158 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 45 1.00e+00 60 F Berny optimization. local minimum Step number 22 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00249 0.00326 0.00427 0.00498 0.00538 0.00753 0.00847 0.01123 0.01296 0.01535 0.01714 0.01741 0.01800 0.01883 0.02156 0.02410 0.02567 0.02613 0.02822 0.02880 0.02972 0.03016 0.03293 0.03843 0.04114 0.04230 0.04290 0.04317 0.04367 0.04489 0.04544 0.04716 0.04867 0.05305 0.05549 0.06149 0.06373 0.06653 0.06886 0.07049 0.07207 0.07843 0.08128 0.08167 0.08481 0.08847 0.09329 0.10122 0.10309 0.10552 0.10684 0.11294 0.11554 0.11787 0.11883 0.12024 0.12217 0.12363 0.12725 0.12762 0.13562 0.14140 0.14563 0.14662 0.14986 0.16650 0.16758 0.17743 0.18564 0.18879 0.19048 0.19248 0.19385 0.20185 0.20509 0.20906 0.21271 0.21465 0.21967 0.22921 0.26378 0.27182 0.27449 0.27777 0.28101 0.28522 0.28977 0.29553 0.30463 0.30844 0.31451 0.31984 0.32164 0.33586 0.33704 0.33814 0.34038 0.34623 0.34740 0.34799 0.34817 0.34862 0.34933 0.34997 0.35011 0.35352 0.35359 0.35791 0.36062 0.36214 0.36264 0.36506 0.36616 0.37060 0.40209 0.41239 0.41385 0.42533 0.43059 0.43670 0.48161 0.48256 0.48831 0.52434 0.64091 0.71517 0.83418 0.88452 -2.06970145e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A85 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 D116 D117 D118 D119 D120 2.70041 2.60682 2.29182 2.66386 2.84431 2.55428 2.35113 2.69437 2.66967 2.85259 2.87318 2.91495 2.59121 3.48005 2.05745 2.05717 2.05813 2.05799 2.05795 2.05928 3.42951 2.05765 2.06369 2.86866 2.07174 2.70615 2.05457 2.86137 2.83876 1.92644 2.00893 2.05255 2.05825 2.84046 2.06165 2.06313 2.62886 2.62964 2.62158 2.04669 2.62293 2.04803 2.62595 2.04521 2.62567 2.04509 2.04543 2.00874 2.25342 2.01996 2.09454 2.13354 2.05501 2.07486 2.19620 2.01141 1.91435 1.85787 1.91972 1.86717 1.93546 1.96682 2.04877 2.07020 1.89267 1.96384 1.85265 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0.00004 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 2.70041 2.60681 2.29182 2.66385 2.84431 2.55429 2.35113 2.69437 2.66968 2.85259 2.87318 2.91495 2.59122 3.48005 2.05745 2.05717 2.05813 2.05799 2.05795 2.05928 3.42951 2.05766 2.06368 2.86866 2.07174 2.70615 2.05458 2.86137 2.83876 1.92644 2.00894 2.05255 2.05825 2.84046 2.06165 2.06313 2.62887 2.62964 2.62157 2.04668 2.62293 2.04804 2.62596 2.04519 2.62566 2.04509 2.04544 2.00874 2.25341 2.01996 2.09455 2.13351 2.05503 2.07486 2.19621 2.01142 1.91435 1.85787 1.91971 1.86717 1.93546 1.96682 2.04876 2.07019 1.89268 1.96384 1.85265 1.89026 1.86925 1.99095 1.91455 1.91259 1.91053 1.90550 1.91045 1.91018 1.90600 1.90986 1.93909 1.90329 1.90216 1.90311 1.83354 1.93249 1.92287 1.87553 1.95403 1.94218 1.92584 1.87871 1.91360 1.81838 1.98029 1.94288 2.03589 1.91573 1.77659 1.90504 1.93682 1.88614 1.88244 1.83390 1.97544 1.89820 1.93279 1.93686 2.06324 1.76121 1.93579 1.92338 1.91502 1.91664 1.88377 1.88820 2.09812 2.09878 2.08627 2.09932 2.08530 2.09806 2.09864 2.09044 2.09400 2.09424 2.09180 2.09711 2.09418 2.09211 2.09689 2.09339 2.09534 2.09444 0.06841 -3.08795 -3.02076 0.10607 0.45605 -2.73069 -0.11766 2.98153 3.03805 -0.14596 -2.42239 -0.33186 1.85737 0.70476 2.79528 -1.29867 -0.34964 2.82996 0.82080 2.83502 -1.31238 -0.88710 -2.89539 1.23667 1.06120 -3.13028 -1.03531 3.10704 -1.08445 1.01053 -1.04456 1.04714 -3.14107 -3.12181 -1.03966 1.06270 1.04074 3.12289 -1.05793 -1.05186 1.03029 3.13265 1.40295 -2.70256 -0.70748 -0.73302 1.44466 -2.84345 -2.88770 -0.71002 1.28505 3.03635 -1.15491 0.92454 -2.92766 1.33617 -0.75513 2.92989 -1.33362 0.82236 -1.04770 1.07850 -3.12730 -3.08130 -0.95511 1.12228 1.10264 -3.05435 -0.97696 1.07317 3.08526 -1.08204 -1.03735 3.11570 1.06094 1.12454 -1.00559 -3.06035 -3.11418 1.03887 -1.01589 1.03775 3.06044 -1.10671 -1.14534 0.87735 2.99339 3.06102 -1.19948 0.91656 1.76665 -1.36761 -0.34966 2.79927 -2.45964 0.68929 -3.11286 -0.00508 0.02145 3.12922 3.10747 -0.01919 -0.02684 3.12969 -0.00120 3.13114 -3.10872 0.02361 0.01197 -3.13277 3.13860 -0.00615 -0.01382 3.13513 3.13705 0.00282 0.00845 -3.14050 -3.12999 0.00425 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000500 0.000140 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.465471e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 4 4 9 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 19 21 21 21 22 22 22 32 32 35 35 36 36 37 37 38 38 40 40 42 2 6 7 3 9 5 8 5 6 10 14 21 24 25 11 12 13 15 16 17 25 27 31 32 20 24 28 32 22 26 30 23 29 35 33 34 36 37 38 39 40 41 42 43 42 44 45 1.429 1.3795 1.2128 1.4097 1.5051 1.3517 1.2442 1.4258 1.4127 1.5095 1.5204 1.5425 1.3712 1.8416 1.0888 1.0886 1.0891 1.089 1.089 1.0897 1.8148 1.0889 1.0921 1.518 1.0963 1.432 1.0872 1.5142 1.5022 1.0194 1.0631 1.0862 1.0892 1.5031 1.091 1.0918 1.3911 1.3915 1.3873 1.0831 1.388 1.0838 1.3896 1.0823 1.3894 1.0822 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 2 2 2 21 21 24 4 4 4 11 11 12 4 4 4 15 15 16 25 25 25 27 27 31 20 20 20 24 24 28 9 9 9 22 22 26 21 21 21 23 23 29 9 9 18 18 18 19 19 33 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 24 25 32 32 32 32 32 32 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 21 24 25 24 25 25 11 12 13 12 13 13 15 16 17 16 17 17 27 31 32 31 32 32 24 28 32 28 32 32 22 26 30 26 30 30 23 29 35 29 35 35 19 18 19 33 34 33 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 115.092 129.1115 115.735 120.0084 122.243 117.7434 118.8808 125.8332 115.2455 109.6842 106.4479 109.9918 106.9807 110.8939 112.6906 117.3858 118.6137 108.4419 112.52 106.1491 108.3046 107.0995 114.0725 109.6957 109.5834 109.4651 109.177 109.4605 109.445 109.2058 109.4266 111.1019 109.0502 108.9859 109.04 105.0541 110.7234 110.1721 107.46 111.9574 111.2794 110.3422 107.6417 109.6412 104.1853 113.4626 111.3186 116.6478 109.7633 101.7902 109.151 110.9725 108.0675 107.8562 105.0749 113.1836 108.7585 110.74 110.9753 118.2152 100.9089 110.913 110.2012 109.7231 109.8155 107.9317 108.186 120.2129 120.2513 119.5345 120.2825 119.4795 120.2096 120.2431 119.773 119.9784 119.9909 119.851 120.1559 119.9881 119.8691 120.1425 119.9422 120.0542 120.0022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 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 D116 D117 D118 D119 6 6 7 7 2 7 1 1 9 9 1 1 1 3 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 2 2 24 24 24 25 25 25 2 21 25 2 21 24 27 31 32 25 25 25 27 27 27 31 31 31 20 28 32 20 20 20 24 24 24 28 28 28 9 9 9 26 26 26 30 30 30 21 21 23 23 29 29 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 2 2 2 2 6 6 3 3 3 3 9 9 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 24 24 24 25 25 25 25 25 25 32 32 32 32 32 32 32 32 32 24 24 24 32 32 32 32 32 32 32 32 32 22 22 22 22 22 22 22 22 22 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 3 9 3 9 4 4 5 8 5 8 21 24 25 21 24 25 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 22 26 30 22 26 30 22 26 30 19 19 19 18 18 18 9 9 9 19 33 34 19 33 34 19 33 34 9 9 9 18 33 34 18 33 34 18 33 34 23 29 35 23 29 35 23 29 35 36 37 36 37 36 37 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 3.9255 -176.9214 -173.0701 6.0829 26.1272 -156.4603 -6.748 170.8216 174.0614 -8.369 -138.7863 -19.0068 106.4269 40.385 160.1645 -74.4017 -20.0291 162.1493 47.0276 162.4332 -75.1951 -50.8269 -165.893 70.8566 60.8078 -179.3462 -59.3132 178.0252 -62.1287 57.9042 -59.8438 60.0022 -179.9649 -178.8623 -59.5642 60.8925 59.6346 178.9328 -60.6106 -60.2625 59.0357 179.4923 80.383 -154.8446 -40.5363 -41.9996 82.7728 -162.9189 -165.4536 -40.6812 73.6271 173.9716 -66.1694 52.9735 -167.7465 76.5543 -43.269 167.8721 -76.4092 47.1204 -60.029 61.7934 -179.1811 -176.5455 -54.7231 64.3024 63.1765 -175.001 -55.9755 61.4902 176.7739 -61.9946 -59.4386 178.5137 60.7849 64.429 -57.6187 -175.3475 -178.4317 59.5206 -58.2082 59.4508 175.3422 -63.4166 -65.6313 50.2601 171.5013 175.3749 -68.7337 52.5075 101.2258 -78.3541 -20.0292 160.3909 -140.9221 39.498 -178.3546 -0.2889 1.2283 179.2941 178.0447 -1.0986 -1.538 179.3186 -0.0674 179.4025 -178.1189 1.351 0.6868 -179.494 179.8284 -0.3524 -0.7926 179.6294 179.7392 0.1612 0.4835 -179.9383 -179.3353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 330.2505999999999 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4.740216 5.406772 5.271684 3.736250 6.485462 6.899418 7.006417 6.887787 8.983726 7.608841 7.676923 6.095473 5.368505 5.847724 6.383714 7.804686 7.073220 9.932821 7.754150 5.858733 5.915438 9.117521 8.835396 8.989404 9.705092 3.865762 3.385850 3.386036 2.146882 4.282451 2.146197 4.281068 1.082395 2.475367 2.474119 0.000000 0.3316559 0.2276709 0.1786295 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 132 vectors produced by pass 0 Test12= 7.28D-14 1.00D-09 XBig12= 1.41D-01 1.08D-01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 7.28D-14 1.00D-09 XBig12= 4.66D-02 3.58D-02. 132 vectors produced by pass 2 Test12= 7.28D-14 1.00D-09 XBig12= 1.19D-03 4.12D-03. 132 vectors produced by pass 3 Test12= 7.28D-14 1.00D-09 XBig12= 1.40D-05 2.93D-04. 132 vectors produced by pass 4 Test12= 7.28D-14 1.00D-09 XBig12= 1.60D-07 3.03D-05. 132 vectors produced by pass 5 Test12= 7.28D-14 1.00D-09 XBig12= 1.27D-09 3.03D-06. 115 vectors produced by pass 6 Test12= 7.28D-14 1.00D-09 XBig12= 7.04D-12 2.15D-07. 24 vectors produced by pass 7 Test12= 7.28D-14 1.00D-09 XBig12= 3.22D-14 1.14D-08. 6 vectors produced by pass 8 Test12= 7.28D-14 1.00D-09 XBig12= 2.25D-15 3.80D-09. 5 vectors produced by pass 9 Test12= 7.28D-14 1.00D-09 XBig12= 7.48D-15 4.65D-09. 5 vectors produced by pass 10 Test12= 7.28D-14 1.00D-09 XBig12= 6.40D-15 4.74D-09. 5 vectors produced by pass 11 Test12= 7.28D-14 1.00D-09 XBig12= 7.20D-15 5.62D-09. 5 vectors produced by pass 12 Test12= 7.28D-14 1.00D-09 XBig12= 3.39D-15 3.76D-09. 5 vectors produced by pass 13 Test12= 7.28D-14 1.00D-09 XBig12= 3.90D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 962 with 138 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 6 6 6 8 8 8 8 6 6 1 1 1 6 1 1 1 6 6 1 7 6 1 8 16 1 1 1 1 1 1 6 1 1 6 6 6 6 1 6 1 6 1 1 1 0.000045087 0.000011360 0.000006585 -0.000043403 -0.000052904 0.000038054 0.000026000 0.000013759 -0.000037463 0.000006141 -0.000030130 0.000005593 -0.000079248 -0.000031056 0.000046190 0.000015063 -0.000028154 0.000008960 -0.000036299 -0.000134074 -0.000019064 -0.000069741 -0.000006058 0.000014962 -0.000026416 -0.000048735 0.000020080 -0.000001416 -0.000016150 -0.000006898 0.000067437 -0.000032798 0.000088334 -0.000094576 -0.000044509 0.000002675 -0.000002438 0.000096800 -0.000046440 0.000002126 -0.000027500 0.000024452 0.000074910 0.000096684 0.000005557 -0.000038622 -0.000032013 -0.000095975 -0.000043170 -0.000057021 0.000038187 0.000052678 -0.000100347 0.000033017 0.000040764 -0.000105095 -0.000000965 -0.000000288 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PT344046.100S 2025-12-25T07:21:45.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 14 18 19 21 22 24 25 32 35 36 37 38 40 42 C C C C O O O O C C C C C N C O S C C C C C C C 0.274950 -0.320755 0.361153 0.226118 -0.259488 -0.272130 -0.408023 -0.508309 0.188897 0.071651 0.054255 0.027759 0.113388 0.407058 0.086469 -0.256589 -0.040464 0.130010 0.122372 0.002099 -0.006206 -0.018286 0.015091 0.008982 -0.00000 -19.59461 -14.84737 -10.69575 -10.67100 -10.66449 -10.66406 -10.60360 -10.60322 -10.57531 -10.56075 -10.54901 -10.54900 -10.54745 -10.54730 -10.54648 -10.54554 -10.53519 -10.53181 -10.53137 -8.26803 -6.18760 -6.18551 -6.18228 -1.25540 -1.21698 -1.20555 -1.14785 -1.11934 -1.09312 -0.97446 -0.92737 -0.92420 -0.90110 -0.87853 -0.85136 -0.84362 -0.80333 -0.79600 -0.76338 -0.74930 -0.72694 -0.71857 -0.70135 -0.68861 -0.67214 -0.66429 -0.63888 -0.60853 -0.60360 -0.59270 -0.58449 -0.57692 -0.56777 -0.54856 -0.54037 -0.53564 -0.52844 -0.52596 -0.52422 -0.52182 -0.51725 -0.50167 -0.49410 -0.48992 -0.48323 -0.47621 -0.47134 -0.47041 -0.46325 -0.45893 -0.44996 -0.44496 -0.43998 -0.43352 -0.42772 -0.41081 -0.40903 -0.40114 -0.39084 -0.38298 -0.37112 -0.36322 -0.35812 -0.33984 -0.32168 -0.31620 -0.30551 -0.26865 0.00353 0.01339 0.03044 0.04597 0.05027 0.06628 0.07967 0.07980 0.08234 0.09370 0.09562 0.10735 0.10905 0.11776 0.11890 0.12357 0.12769 0.12841 0.13038 0.13449 0.14020 0.14508 0.15188 0.15593 0.15641 0.16286 0.16838 0.17485 0.17678 0.17931 0.19051 0.19224 0.19423 0.19609 0.19913 0.20641 0.20670 0.20909 0.21539 0.21950 0.22653 0.23073 0.23688 0.24157 0.24447 0.24923 0.25434 0.25570 0.26048 0.26393 0.26679 0.27124 0.27627 0.28424 0.29122 0.29289 0.29475 0.29935 0.30984 0.31419 0.32142 0.32180 0.33011 0.33311 0.33926 0.34384 0.34878 0.35253 0.35391 0.36130 0.36833 0.37489 0.37734 0.38273 0.38497 0.38868 0.39415 0.39571 0.40037 0.40599 0.40940 0.41066 0.41646 0.41790 0.42423 0.43152 0.43360 0.43586 0.44056 0.44572 0.44872 0.44982 0.45310 0.45870 0.45969 0.46241 0.46794 0.47082 0.47373 0.47925 0.48260 0.48538 0.48846 0.49447 0.49536 0.50315 0.50390 0.50800 0.51262 0.51569 0.51979 0.52255 0.52646 0.52971 0.53261 0.53883 0.54347 0.55561 0.56072 0.56438 0.56551 0.57442 0.57956 0.58588 0.59069 0.60026 0.60289 0.60781 0.61165 0.61852 0.62264 0.63272 0.63518 0.64238 0.64473 0.64783 0.65327 0.66736 0.66996 0.68664 0.68971 0.69845 0.70216 0.70551 0.71499 0.72416 0.72816 0.72992 0.74079 0.74745 0.75430 0.75948 0.76428 0.77413 0.77800 0.78113 0.79177 0.79651 0.80621 0.81175 0.81909 0.82169 0.82705 0.83280 0.83497 0.84153 0.84637 0.85385 0.86077 0.86830 0.87571 0.87748 0.88801 0.88928 0.89276 0.90064 0.90605 0.90916 0.91689 0.92505 0.93751 0.94066 0.94745 0.95322 0.95745 0.96021 0.96763 0.97570 0.98368 0.98907 0.99998 1.01007 1.01254 1.02003 1.02887 1.03901 1.04611 1.05314 1.06086 1.07046 1.07371 1.08115 1.08745 1.10006 1.10514 1.11239 1.11598 1.12257 1.13728 1.14070 1.14225 1.14993 1.15933 1.16219 1.17074 1.17851 1.18444 1.18532 1.19684 1.20327 1.21205 1.22281 1.22819 1.23821 1.24107 1.24696 1.25552 1.26931 1.27361 1.27693 1.28586 1.29243 1.29960 1.30475 1.31359 1.32131 1.32275 1.33848 1.33932 1.34598 1.35461 1.37312 1.38051 1.39425 1.39912 1.41183 1.42277 1.43352 1.44141 1.45266 1.45983 1.46900 1.47312 1.48663 1.50351 1.51026 1.51273 1.51587 1.51663 1.52214 1.54262 1.54328 1.55555 1.56238 1.56426 1.57561 1.57774 1.58475 1.58639 1.59097 1.60072 1.60675 1.61123 1.61571 1.62505 1.63079 1.63325 1.63790 1.64520 1.64662 1.64897 1.65103 1.65878 1.66594 1.67125 1.67411 1.67820 1.68170 1.68764 1.69523 1.70061 1.70979 1.71368 1.71796 1.72781 1.73491 1.73925 1.74719 1.75170 1.75911 1.76408 1.76927 1.77685 1.77984 1.78494 1.79339 1.79944 1.81854 1.82125 1.82747 1.84753 1.84830 1.85118 1.85798 1.86502 1.87651 1.88693 1.88795 1.89985 1.90693 1.92268 1.92637 1.93669 1.94364 1.94798 1.95834 1.96414 1.97486 1.97667 1.98694 1.98960 1.99927 2.01121 2.01360 2.01912 2.02091 2.02501 2.03919 2.04626 2.05139 2.05691 2.07273 2.07924 2.08495 2.09333 2.10229 2.11644 2.12389 2.12608 2.13924 2.14744 2.15038 2.15516 2.15940 2.16145 2.17580 2.17870 2.18525 2.18982 2.20057 2.20174 2.20888 2.22058 2.22396 2.24144 2.24357 2.24879 2.26534 2.26776 2.27563 2.28493 2.28997 2.31018 2.31244 2.31816 2.32634 2.32909 2.33815 2.35423 2.35569 2.35937 2.37075 2.37641 2.37906 2.39319 2.39899 2.41109 2.41933 2.42139 2.42954 2.44433 2.44827 2.45096 2.46049 2.46394 2.47392 2.48159 2.49031 2.49855 2.50295 2.51118 2.51372 2.52072 2.52959 2.53482 2.54484 2.54827 2.55899 2.56372 2.58423 2.58646 2.59121 2.59430 2.60281 2.60621 2.61100 2.61429 2.61987 2.63138 2.63677 2.63941 2.64658 2.65102 2.66646 2.67071 2.67714 2.68396 2.68836 2.68930 2.69552 2.69795 2.70193 2.70882 2.71609 2.72089 2.72999 2.73601 2.74265 2.74512 2.75213 2.75482 2.76462 2.77609 2.77793 2.78227 2.78488 2.79580 2.80229 2.81243 2.81457 2.82903 2.83749 2.84252 2.85025 2.86341 2.86355 2.87443 2.88365 2.88596 2.89243 2.89523 2.90074 2.91918 2.92153 2.92724 2.93783 2.94577 2.95215 2.96663 2.98255 2.99840 3.00066 3.00849 3.01173 3.02466 3.02983 3.04053 3.05795 3.06125 3.06624 3.07257 3.07745 3.08670 3.09633 3.10101 3.10978 3.11197 3.12540 3.13247 3.13767 3.14454 3.15238 3.15667 3.16147 3.17007 3.17497 3.18067 3.18287 3.18990 3.19753 3.20037 3.20972 3.21271 3.22177 3.22427 3.23199 3.23874 3.24861 3.25288 3.25443 3.25732 3.26678 3.27531 3.28046 3.28680 3.28971 3.29574 3.30364 3.30450 3.30857 3.31870 3.32616 3.33097 3.33498 3.33915 3.34202 3.34968 3.35280 3.35833 3.36155 3.36277 3.36853 3.38022 3.38219 3.39082 3.39957 3.40769 3.41164 3.42033 3.42625 3.43049 3.43900 3.44202 3.45016 3.46089 3.46282 3.46854 3.47428 3.48342 3.49193 3.49660 3.50340 3.50686 3.51056 3.51538 3.51790 3.52124 3.52564 3.53211 3.54592 3.54707 3.55246 3.55592 3.57070 3.58214 3.58733 3.59456 3.60706 3.60984 3.62415 3.62530 3.63180 3.63532 3.64653 3.66242 3.66828 3.67720 3.68483 3.69848 3.70264 3.71187 3.72259 3.73032 3.75791 3.76510 3.78094 3.78455 3.79719 3.80649 3.81442 3.82932 3.83235 3.85591 3.86597 3.88283 3.89511 3.90382 3.91629 3.92049 3.93016 3.94911 3.95718 3.96653 3.97304 3.98210 3.99325 3.99537 4.02669 4.03144 4.03617 4.04946 4.06127 4.06664 4.07984 4.09804 4.10964 4.11787 4.13100 4.13422 4.14568 4.15138 4.15502 4.16061 4.17282 4.17853 4.18341 4.20039 4.20667 4.21854 4.23460 4.24844 4.27798 4.28454 4.29041 4.29502 4.31284 4.31950 4.33629 4.34709 4.35833 4.36178 4.37502 4.40474 4.42319 4.43161 4.45971 4.46722 4.48300 4.49751 4.50653 4.53219 4.53489 4.54675 4.56255 4.56976 4.60578 4.61118 4.64314 4.66356 4.66951 4.68106 4.68455 4.70013 4.70967 4.74566 4.78813 4.80726 4.82129 4.82861 4.83997 4.85874 4.86199 4.88083 4.89769 4.90633 4.95099 4.96506 5.00261 5.00823 5.01688 5.06829 5.11588 5.13891 5.16129 5.18580 5.18782 5.22691 5.23588 5.23808 5.26217 5.30111 5.30922 5.30998 5.33548 5.34631 5.37089 5.38685 5.40573 5.41600 5.45249 5.47116 5.51788 5.53694 5.57720 5.59360 5.60400 5.62391 5.63720 5.68812 5.73307 5.77129 5.81478 5.86670 5.87525 5.87801 5.92099 5.96926 5.98265 6.01110 6.05382 6.07614 6.19184 6.20764 6.24117 6.26680 6.28406 6.33539 6.35269 6.40833 6.42095 6.48641 6.58453 6.66675 6.73367 6.74257 6.76823 6.77395 6.79266 6.82013 6.84154 6.85860 6.88901 6.89627 6.98492 7.00807 7.02478 7.08615 7.09765 7.16019 7.21918 7.24344 7.30967 7.34053 7.40171 7.43103 7.49035 9.07291 9.42729 9.61185 19.80335 22.38596 22.43075 22.50002 22.57226 22.59180 22.63389 22.67840 22.75654 22.80299 22.82360 22.86309 22.90284 22.96429 23.07796 23.35636 23.38760 23.73636 32.57847 44.20104 44.24684 44.60110 44.61112 44.63835 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 38 39 40 41 42 43 44 45 C C C C O O O O C C H H H C H H H C C H N C H O S H H H H H H C H H C C C C H C H C H H H 0.272342 -0.254134 0.363791 0.225955 -0.260750 -0.272045 -0.405290 -0.515360 0.140595 -0.403609 0.159543 0.160205 0.157083 -0.448546 0.169481 0.168150 0.165434 -0.357205 -0.242042 0.181104 -0.261314 -0.378703 0.240182 -0.254010 -0.043563 0.307648 0.194300 0.174803 0.218855 0.357874 0.194518 -0.202119 0.165706 0.164046 0.168752 -0.216209 -0.208199 -0.157017 0.178923 -0.147724 0.171733 -0.176667 0.168426 0.167789 0.167266 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 278.140 20.316 308.754 -31.655 15.830 288.647 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7588 1.4157 9.8506 10.1060 -155.0903 -140.9483 -113.3698 -13.6535 0.3530 19.3427 -18.6208 -4.4788 23.0996 -13.6535 0.3530 19.3427 4.5210 42.5899 39.6857 -13.1156 24.5456 0.0935 -44.7948 19.0954 42.5985 10.9483 -2284.9077 -3094.9994 -3085.1421 553.1550 -83.2435 496.1767 -380.0133 -13.7412 -441.4360 -939.9812 -928.1745 -1022.2502 -91.0313 -81.2727 175.0213 0 -1489.5256673 4.909E-9 5.525E-6 -13.8440998,-3.3299117,17.1740115,-10.1510699,0.2624177,14.3808528 C01 [X(C17H21N1O5S1)] -0.6919607 0.5569869 3.8755101 0.000003175 0.000000855 0.000000650 -0.000001007 0.000000140 -0.000000108 0.000004603 -0.000001301 -0.000004049 0.000008806 0.000002538 -0.000003078 0.000007281 0.000000623 -0.000005714 0.000010384 0.000003871 0.000003335 0.000002758 0.000003437 0.000008221 -0.000001573 -0.000000876 -0.000007289 -0.000003448 -0.000003304 -0.000002007 0.000012978 0.000003489 -0.000002726 0.000014336 0.000003785 -0.000005377 0.000014264 0.000005110 -0.000001092 0.000011978 0.000004835 -0.000001720 0.000009166 0.000002267 -0.000004785 0.000012054 0.000003918 -0.000003335 0.000010517 0.000001979 -0.000008397 0.000006600 0.000001173 -0.000004597 -0.000007879 -0.000004229 -0.000002815 -0.000008390 -0.000002425 0.000004593 -0.000010376 -0.000003723 0.000003184 -0.000002530 0.000003362 0.000000774 -0.000007000 -0.000001732 -0.000002134 -0.000009725 -0.000001090 0.000004794 -0.000002522 -0.000001366 0.000002091 -0.000002803 -0.000001939 -0.000003253 -0.000007333 -0.000004146 -0.000003408 -0.000009083 -0.000003644 -0.000004392 -0.000008554 -0.000001343 0.000007143 -0.000009394 -0.000005419 -0.000000922 -0.000005527 -0.000006441 -0.000003983 -0.000010642 -0.000002935 -0.000005023 -0.000008862 -0.000002479 0.000001482 -0.000006763 -0.000001604 0.000002231 -0.000012048 -0.000003611 0.000002426 -0.000003258 -0.000000540 0.000003819 0.000004194 0.000000810 0.000006735 0.000000573 0.000003971 -0.000003325 0.000005476 0.000008252 0.000005761 -0.000005715 0.000000180 0.000005379 0.000001864 -0.000000484 -0.000000049 -0.000006061 -0.000005845 -0.000000898 0.000001117 0.000001946 0.000005988 -0.000002657 -0.000000373 0.000012800 0.000003843 0.000001729 -0.000000695 0.000007182 0.000002581 0.000003766 330.2505999999999 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;32;35;36;37;38;40;42;21;5;6;7;8;24;25;11;12;13;15;16;17;20;23;26;27;28;29;30;31;33;34;39;41;43;44;45/rA:45nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0H0O0S0H0H0H0H0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5707,.7039,-1.3867;-.338,.2458,-.3835;-1.1007,-.9193,-.6022;-.6189,-.7134,-2.917;-1.0593,-1.5081,-1.8182;.5595,-.0203,-2.5608;1.3804,1.6051,-1.3316;-1.7978,-1.5035,.2467;-.5071,.9573,.932;-.2481,-1.6759,-4.0192;-1.121,-2.2607,-4.3046;.1084,-1.1199,-4.8845;.5374,-2.3439,-3.6686;-1.7148,.2565,-3.3293;-1.3728,.8424,-4.1812;-2.6041,-.3027,-3.6165;-1.9681,.9324,-2.5129;-2.0251,2.9053,2.2924;.4546,2.6205,2.3799;.3578,2.0091,3.2847;-.6139,-.1011,2.049;.6754,-.6974,2.5377;1.2923,.1107,2.92;.548,1.784,1.2214;-2.1331,1.8174,.8438;-1.1255,.2848,2.8418;-2.8541,3.603,2.1845;1.4176,3.1235,2.4236;.3921,-1.3442,3.3669;-1.2251,-.8401,1.5903;-2.1895,2.3409,3.2127;-.6841,3.6164,2.3143;-.5759,4.244,1.4286;-.6213,4.2573,3.1959;1.4087,-1.4711,1.4779;2.4935,-.9012,.8195;1.002,-2.7589,1.1424;3.1501,-1.6009,-.1824;2.8022,.1055,1.0733;1.6536,-3.4579,.1358;.1642,-3.2108,1.6606;2.7254,-2.8772,-.5311;3.9872,-1.147,-.6967;1.327,-4.4559,-.1258;3.2331,-3.4217,-1.3168; Gaussian 16 GINC-C312-052 MDIXON21 Title Card Required ES64L-G16RevC.01 RM062X def2TZVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2TZVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.2505999999999 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;32;35;36;37;38;40;42;21;5;6;7;8;24;25;11;12;13;15;16;17;20;23;26;27;28;29;30;31;33;34;39;41;43;44;45/rA:45nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0H0O0S0H0H0H0H0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5707,.7039,-1.3867;-.338,.2458,-.3835;-1.1007,-.9193,-.6022;-.6189,-.7134,-2.917;-1.0593,-1.5081,-1.8182;.5595,-.0203,-2.5608;1.3804,1.6051,-1.3316;-1.7978,-1.5035,.2467;-.5071,.9573,.932;-.2481,-1.6759,-4.0192;-1.121,-2.2607,-4.3046;.1084,-1.1199,-4.8845;.5374,-2.3439,-3.6686;-1.7148,.2565,-3.3293;-1.3728,.8424,-4.1812;-2.6041,-.3027,-3.6165;-1.9681,.9324,-2.5129;-2.0251,2.9053,2.2924;.4546,2.6205,2.3799;.3578,2.0091,3.2847;-.6139,-.1011,2.049;.6754,-.6974,2.5377;1.2923,.1107,2.92;.548,1.784,1.2214;-2.1331,1.8174,.8438;-1.1255,.2848,2.8418;-2.8541,3.603,2.1845;1.4176,3.1235,2.4236;.3921,-1.3442,3.3669;-1.2251,-.8401,1.5903;-2.1895,2.3409,3.2127;-.6841,3.6164,2.3143;-.5759,4.244,1.4286;-.6213,4.2573,3.1959;1.4087,-1.4711,1.4779;2.4935,-.9012,.8195;1.002,-2.7589,1.1424;3.1501,-1.6009,-.1824;2.8022,.1055,1.0733;1.6536,-3.4579,.1358;.1642,-3.2108,1.6606;2.7254,-2.8773,-.5311;3.9872,-1.147,-.6967;1.327,-4.4559,-.1258;3.2331,-3.4217,-1.3168; 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 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 4 4 9 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 19 21 21 21 22 22 22 32 32 35 35 36 36 37 37 38 38 40 40 42 2 6 7 3 9 5 8 5 6 10 14 21 24 25 11 12 13 15 16 17 25 27 31 32 20 24 28 32 22 26 30 23 29 35 33 34 36 37 38 39 40 41 42 43 42 44 45 1.429 1.3795 1.2128 1.4097 1.5051 1.3517 1.2442 1.4258 1.4127 1.5095 1.5204 1.5425 1.3712 1.8416 1.0888 1.0886 1.0891 1.089 1.089 1.0897 1.8148 1.0889 1.0921 1.518 1.0963 1.432 1.0872 1.5142 1.5022 1.0194 1.0631 1.0862 1.0892 1.5031 1.091 1.0918 1.3911 1.3915 1.3873 1.0831 1.388 1.0838 1.3896 1.0823 1.3894 1.0822 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 2 2 2 21 21 24 4 4 4 11 11 12 4 4 4 15 15 16 25 25 25 27 27 31 20 20 20 24 24 28 9 9 9 22 22 26 21 21 21 23 23 29 9 9 18 18 18 19 19 33 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 24 25 32 32 32 32 32 32 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 21 24 25 24 25 25 11 12 13 12 13 13 15 16 17 16 17 17 27 31 32 31 32 32 24 28 32 28 32 32 22 26 30 26 30 30 23 29 35 29 35 35 19 18 19 33 34 33 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 115.092 129.1115 115.735 120.0084 122.243 117.7434 118.8808 125.8332 115.2455 109.6842 106.4479 109.9918 106.9807 110.8939 112.6906 117.3858 118.6137 108.4419 112.52 106.1491 108.3046 107.0995 114.0725 109.6957 109.5834 109.4651 109.177 109.4605 109.445 109.2058 109.4266 111.1019 109.0502 108.9859 109.04 105.0541 110.7234 110.1721 107.46 111.9574 111.2794 110.3422 107.6417 109.6412 104.1853 113.4626 111.3186 116.6478 109.7633 101.7902 109.151 110.9725 108.0675 107.8562 105.0749 113.1836 108.7585 110.74 110.9753 118.2152 100.9089 110.913 110.2012 109.7231 109.8155 107.9317 108.186 120.2129 120.2513 119.5345 120.2825 119.4795 120.2096 120.2431 119.773 119.9784 119.9909 119.851 120.1559 119.9881 119.8691 120.1425 119.9422 120.0542 120.0022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 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 D116 D117 D118 D119 D120 6 6 7 7 2 7 1 1 9 9 1 1 1 3 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 2 2 24 24 24 25 25 25 2 21 25 2 21 24 27 31 32 25 25 25 27 27 27 31 31 31 20 28 32 20 20 20 24 24 24 28 28 28 9 9 9 26 26 26 30 30 30 21 21 23 23 29 29 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 44 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 2 2 2 2 6 6 3 3 3 3 9 9 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 24 24 24 25 25 25 25 25 25 32 32 32 32 32 32 32 32 32 24 24 24 32 32 32 32 32 32 32 32 32 22 22 22 22 22 22 22 22 22 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 42 3 9 3 9 4 4 5 8 5 8 21 24 25 21 24 25 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 22 26 30 22 26 30 22 26 30 19 19 19 18 18 18 9 9 9 19 33 34 19 33 34 19 33 34 9 9 9 18 33 34 18 33 34 18 33 34 23 29 35 23 29 35 23 29 35 36 37 36 37 36 37 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 45 3.9255 -176.9214 -173.0701 6.0829 26.1272 -156.4603 -6.748 170.8216 174.0614 -8.369 -138.7863 -19.0068 106.4269 40.385 160.1645 -74.4017 -20.0291 162.1493 47.0276 162.4332 -75.1951 -50.8269 -165.893 70.8566 60.8078 -179.3462 -59.3132 178.0252 -62.1287 57.9042 -59.8438 60.0022 -179.9649 -178.8623 -59.5642 60.8925 59.6346 178.9328 -60.6106 -60.2625 59.0357 179.4923 80.383 -154.8446 -40.5363 -41.9996 82.7728 -162.9189 -165.4536 -40.6812 73.6271 173.9716 -66.1694 52.9735 -167.7465 76.5543 -43.269 167.8721 -76.4092 47.1204 -60.029 61.7934 -179.1811 -176.5455 -54.7231 64.3024 63.1765 -175.001 -55.9755 61.4902 176.7739 -61.9946 -59.4386 178.5137 60.7849 64.429 -57.6187 -175.3475 -178.4317 59.5206 -58.2082 59.4508 175.3422 -63.4166 -65.6313 50.2601 171.5013 175.3749 -68.7337 52.5075 101.2258 -78.3541 -20.0292 160.3909 -140.9221 39.498 -178.3546 -0.2889 1.2283 179.2941 178.0447 -1.0986 -1.538 179.3186 -0.0674 179.4025 -178.1189 1.351 0.6868 -179.494 179.8284 -0.3524 -0.7926 179.6294 179.7392 0.1612 0.4835 -179.9383 -179.3353 0.2429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00204 0.00219 0.00334 0.00448 0.00528 0.00538 0.00713 0.00779 0.01091 0.01366 0.01476 0.01690 0.01725 0.01770 0.01814 0.02055 0.02386 0.02485 0.02573 0.02708 0.02902 0.02916 0.03020 0.03301 0.03829 0.04177 0.04262 0.04296 0.04329 0.04364 0.04474 0.04549 0.04713 0.04881 0.05057 0.05500 0.06188 0.06321 0.06722 0.06937 0.07059 0.07091 0.08016 0.08065 0.08162 0.08471 0.08967 0.09241 0.10170 0.10342 0.10512 0.10686 0.11292 0.11600 0.11864 0.11903 0.12159 0.12227 0.12386 0.12690 0.12777 0.13462 0.14164 0.14311 0.14565 0.15092 0.16688 0.16767 0.17683 0.18436 0.18717 0.19110 0.19321 0.19356 0.20335 0.20355 0.20845 0.21266 0.21480 0.22096 0.22852 0.25660 0.27110 0.27410 0.27457 0.27868 0.28462 0.28825 0.29341 0.30007 0.30762 0.31537 0.32046 0.32215 0.33617 0.33815 0.33986 0.34030 0.34604 0.34737 0.34757 0.34824 0.34887 0.34962 0.35042 0.35316 0.35396 0.35760 0.35903 0.36194 0.36374 0.36435 0.36534 0.36657 0.36749 0.40507 0.40693 0.41369 0.42547 0.43009 0.43711 0.46592 0.48182 0.48248 0.52246 0.53646 0.70144 0.83548 0.89645 Angle between quadratic step and forces= 77.04 degrees. 1 2 0.00019783 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A85 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 D116 D117 D118 D119 D120 2.70041 2.60682 2.29182 2.66386 2.84431 2.55428 2.35113 2.69437 2.66967 2.85259 2.87318 2.91495 2.59121 3.48005 2.05745 2.05717 2.05813 2.05799 2.05795 2.05928 3.42951 2.05765 2.06369 2.86866 2.07174 2.70615 2.05457 2.86137 2.83876 1.92644 2.00893 2.05255 2.05825 2.84046 2.06165 2.06313 2.62886 2.62964 2.62158 2.04669 2.62293 2.04803 2.62595 2.04521 2.62567 2.04509 2.04543 2.00874 2.25342 2.01996 2.09454 2.13354 2.05501 2.07486 2.19620 2.01141 1.91435 1.85787 1.91972 1.86717 1.93546 1.96682 2.04877 2.07020 1.89267 1.96384 1.85265 1.89027 1.86924 1.99094 1.91455 1.91259 1.91053 1.90550 1.91045 1.91018 1.90600 1.90985 1.93909 1.90329 1.90216 1.90311 1.83354 1.93249 1.92287 1.87553 1.95403 1.94219 1.92583 1.87870 1.91360 1.81838 1.98030 1.94288 2.03589 1.91573 1.77657 1.90504 1.93684 1.88613 1.88245 1.83390 1.97543 1.89819 1.93278 1.93688 2.06325 1.76119 1.93580 1.92337 1.91503 1.91664 1.88376 1.88820 2.09811 2.09878 2.08627 2.09933 2.08531 2.09805 2.09864 2.09043 2.09402 2.09424 2.09180 2.09712 2.09419 2.09211 2.09688 2.09339 2.09534 2.09443 0.06851 -3.08786 -3.02064 0.10617 0.45601 -2.73075 -0.11777 2.98140 3.03794 -0.14607 -2.42228 -0.33173 1.85750 0.70485 2.79540 -1.29856 -0.34957 2.83004 0.82079 2.83499 -1.31240 -0.88710 -2.89538 1.23668 1.06130 -3.13018 -1.03521 3.10713 -1.08435 1.01062 -1.04447 1.04724 -3.14098 -3.12174 -1.03959 1.06277 1.04082 3.12297 -1.05785 -1.05178 1.03037 3.13273 1.40295 -2.70255 -0.70749 -0.73303 1.44466 -2.84347 -2.88771 -0.71002 1.28504 3.03638 -1.15487 0.92456 -2.92773 1.33612 -0.75519 2.92992 -1.33359 0.82241 -1.04770 1.07850 -3.12730 -3.08130 -0.95510 1.12229 1.10264 -3.05434 -0.97696 1.07321 3.08529 -1.08201 -1.03740 3.11565 1.06090 1.12450 -1.00564 -3.06039 -3.11422 1.03883 -1.01592 1.03761 3.06030 -1.10683 -1.14548 0.87720 2.99326 3.06087 -1.19963 0.91643 1.76672 -1.36754 -0.34957 2.79935 -2.45956 0.68937 -3.11287 -0.00504 0.02144 3.12927 3.10747 -0.01917 -0.02684 3.12970 -0.00118 3.13116 -3.10876 0.02358 0.01199 -3.13276 3.13860 -0.00615 -0.01383 3.13512 3.13704 0.00281 0.00844 -3.14052 -3.12999 0.00424 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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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-0.00002 -0.00003 0.00008 0.00007 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 2.70041 2.60681 2.29183 2.66385 2.84431 2.55429 2.35114 2.69437 2.66968 2.85259 2.87318 2.91494 2.59122 3.48004 2.05745 2.05717 2.05813 2.05799 2.05795 2.05928 3.42951 2.05766 2.06368 2.86866 2.07174 2.70615 2.05458 2.86137 2.83877 1.92644 2.00894 2.05256 2.05825 2.84046 2.06165 2.06313 2.62887 2.62964 2.62157 2.04668 2.62293 2.04805 2.62596 2.04519 2.62566 2.04509 2.04544 2.00875 2.25340 2.01997 2.09455 2.13350 2.05505 2.07485 2.19621 2.01141 1.91436 1.85787 1.91971 1.86717 1.93546 1.96682 2.04877 2.07019 1.89267 1.96383 1.85265 1.89025 1.86926 1.99095 1.91454 1.91260 1.91053 1.90550 1.91045 1.91018 1.90600 1.90986 1.93909 1.90329 1.90216 1.90311 1.83353 1.93249 1.92287 1.87553 1.95403 1.94218 1.92584 1.87871 1.91361 1.81838 1.98028 1.94288 2.03589 1.91573 1.77660 1.90504 1.93680 1.88615 1.88243 1.83389 1.97543 1.89820 1.93281 1.93686 2.06324 1.76122 1.93579 1.92338 1.91502 1.91664 1.88377 1.88820 2.09812 2.09877 2.08627 2.09932 2.08530 2.09806 2.09864 2.09045 2.09400 2.09424 2.09180 2.09711 2.09418 2.09211 2.09689 2.09339 2.09534 2.09444 0.06842 -3.08795 -3.02075 0.10606 0.45604 -2.73071 -0.11766 2.98153 3.03806 -0.14593 -2.42241 -0.33189 1.85735 0.70472 2.79524 -1.29871 -0.34964 2.82995 0.82080 2.83502 -1.31238 -0.88708 -2.89538 1.23669 1.06116 -3.13032 -1.03535 3.10700 -1.08448 1.01049 -1.04460 1.04710 -3.14111 -3.12184 -1.03969 1.06267 1.04071 3.12286 -1.05796 -1.05189 1.03026 3.13262 1.40293 -2.70257 -0.70748 -0.73302 1.44466 -2.84344 -2.88772 -0.71003 1.28506 3.03633 -1.15493 0.92452 -2.92764 1.33620 -0.75510 2.92985 -1.33366 0.82234 -1.04769 1.07850 -3.12729 -3.08129 -0.95509 1.12230 1.10266 -3.05433 -0.97695 1.07317 3.08526 -1.08205 -1.03734 3.11571 1.06095 1.12456 -1.00558 -3.06034 -3.11417 1.03888 -1.01588 1.03777 3.06045 -1.10671 -1.14533 0.87736 2.99338 3.06104 -1.19947 0.91656 1.76648 -1.36774 -0.34983 2.79914 -2.45982 0.68915 -3.11282 -0.00509 0.02145 3.12918 3.10743 -0.01923 -0.02684 3.12969 -0.00119 3.13113 -3.10868 0.02365 0.01197 -3.13277 3.13860 -0.00614 -0.01383 3.13512 3.13706 0.00283 0.00845 -3.14050 -3.12999 0.00425 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000703 0.000198 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.458804e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 4 4 9 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 19 21 21 21 22 22 22 32 32 35 35 36 36 37 37 38 38 40 40 42 2 6 7 3 9 5 8 5 6 10 14 21 24 25 11 12 13 15 16 17 25 27 31 32 20 24 28 32 22 26 30 23 29 35 33 34 36 37 38 39 40 41 42 43 42 44 45 1.429 1.3795 1.2128 1.4097 1.5051 1.3517 1.2442 1.4258 1.4127 1.5095 1.5204 1.5425 1.3712 1.8416 1.0888 1.0886 1.0891 1.089 1.089 1.0897 1.8148 1.0889 1.0921 1.518 1.0963 1.432 1.0872 1.5142 1.5022 1.0194 1.0631 1.0862 1.0892 1.5031 1.091 1.0918 1.3911 1.3915 1.3873 1.0831 1.388 1.0838 1.3896 1.0823 1.3894 1.0822 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 2 2 2 21 21 24 4 4 4 11 11 12 4 4 4 15 15 16 25 25 25 27 27 31 20 20 20 24 24 28 9 9 9 22 22 26 21 21 21 23 23 29 9 9 18 18 18 19 19 33 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 24 25 32 32 32 32 32 32 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 21 24 25 24 25 25 11 12 13 12 13 13 15 16 17 16 17 17 27 31 32 31 32 32 24 28 32 28 32 32 22 26 30 26 30 30 23 29 35 29 35 35 19 18 19 33 34 33 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 115.092 129.1115 115.735 120.0084 122.243 117.7434 118.8808 125.8332 115.2455 109.6842 106.4479 109.9918 106.9807 110.8939 112.6906 117.3858 118.6137 108.4419 112.52 106.1491 108.3046 107.0995 114.0725 109.6957 109.5834 109.4651 109.177 109.4605 109.445 109.2058 109.4266 111.1019 109.0502 108.9859 109.04 105.0541 110.7234 110.1721 107.46 111.9574 111.2794 110.3422 107.6417 109.6412 104.1853 113.4626 111.3186 116.6478 109.7633 101.7902 109.151 110.9725 108.0675 107.8562 105.0749 113.1836 108.7585 110.74 110.9753 118.2152 100.9089 110.913 110.2012 109.7231 109.8155 107.9317 108.186 120.2129 120.2513 119.5345 120.2825 119.4795 120.2096 120.2431 119.773 119.9784 119.9909 119.851 120.1559 119.9881 119.8691 120.1425 119.9422 120.0542 120.0022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 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 D116 D117 D118 D119 6 6 7 7 2 7 1 1 9 9 1 1 1 3 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 2 2 24 24 24 25 25 25 2 21 25 2 21 24 27 31 32 25 25 25 27 27 27 31 31 31 20 28 32 20 20 20 24 24 24 28 28 28 9 9 9 26 26 26 30 30 30 21 21 23 23 29 29 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 2 2 2 2 6 6 3 3 3 3 9 9 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 24 24 24 25 25 25 25 25 25 32 32 32 32 32 32 32 32 32 24 24 24 32 32 32 32 32 32 32 32 32 22 22 22 22 22 22 22 22 22 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 3 9 3 9 4 4 5 8 5 8 21 24 25 21 24 25 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 22 26 30 22 26 30 22 26 30 19 19 19 18 18 18 9 9 9 19 33 34 19 33 34 19 33 34 9 9 9 18 33 34 18 33 34 18 33 34 23 29 35 23 29 35 23 29 35 36 37 36 37 36 37 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 3.9255 -176.9214 -173.0701 6.0829 26.1272 -156.4603 -6.748 170.8216 174.0614 -8.369 -138.7863 -19.0068 106.4269 40.385 160.1645 -74.4017 -20.0291 162.1493 47.0276 162.4332 -75.1951 -50.8269 -165.893 70.8566 60.8078 -179.3462 -59.3132 178.0252 -62.1287 57.9042 -59.8438 60.0022 -179.9649 -178.8623 -59.5642 60.8925 59.6346 178.9328 -60.6106 -60.2625 59.0357 179.4923 80.383 -154.8446 -40.5363 -41.9996 82.7728 -162.9189 -165.4536 -40.6812 73.6271 173.9716 -66.1694 52.9735 -167.7465 76.5543 -43.269 167.8721 -76.4092 47.1204 -60.029 61.7934 -179.1811 -176.5455 -54.7231 64.3024 63.1765 -175.001 -55.9755 61.4902 176.7739 -61.9946 -59.4386 178.5137 60.7849 64.429 -57.6187 -175.3475 -178.4317 59.5206 -58.2082 59.4508 175.3422 -63.4166 -65.6313 50.2601 171.5013 175.3749 -68.7337 52.5075 101.2258 -78.3541 -20.0292 160.3909 -140.9221 39.498 -178.3546 -0.2889 1.2283 179.2941 178.0447 -1.0986 -1.538 179.3186 -0.0674 179.4025 -178.1189 1.351 0.6868 -179.494 179.8284 -0.3524 -0.7926 179.6294 179.7392 0.1612 0.4835 -179.9383 -179.3353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVP (5D, 7F) 45 45 45 1.00e+00 60 F 0.000000 1.428993 0.000000 2.458463 1.409653 0.000000 2.401106 2.723468 2.373366 0.000000 2.781346 2.377960 1.351669 1.425800 0.000000 1.379467 2.369992 2.720461 1.412729 2.320703 0.000000 1.212781 2.387340 3.613968 3.447586 3.985079 2.196958 0.000000 3.626427 2.364015 1.244166 3.467494 2.193044 3.954691 4.717618 0.000000 2.569530 1.505146 2.495591 4.197419 3.734533 3.780613 3.017637 2.862058 0.000000 3.641881 4.113235 3.602070 1.509527 2.351676 2.349489 4.543112 4.541940 5.613796 0.000000 4.490487 4.719163 3.937965 2.138192 2.598556 3.299155 5.480889 4.663292 6.176937 1.088756 0.000000 3.971668 4.724737 4.454257 2.136663 3.304011 2.610015 4.654749 5.487319 6.206876 1.088609 1.774577 0.000000 3.807484 4.273714 3.757089 2.135543 2.583030 2.574307 4.665489 4.635681 5.758005 1.089115 1.778106 1.777817 0.000000 3.032708 3.251664 3.032627 1.520419 2.413891 2.416517 3.923018 3.986568 4.484244 2.522111 2.764053 2.763532 3.456804 0.000000 3.406712 3.981121 3.998405 2.141745 3.347677 2.665264 4.035168 5.029013 5.187277 2.762747 3.115707 2.557154 3.750198 1.089041 0.000000 4.008023 3.985965 3.424362 2.144540 2.659547 3.347003 4.973596 4.125107 5.164640 2.756527 2.550875 3.103776 3.746767 1.089020 1.773748 0.000000 2.786757 2.768203 2.798612 2.166146 2.695292 2.701563 3.613939 3.684921 3.742007 3.468447 3.758136 3.761391 4.283363 1.089725 1.773612 1.774192 0.000000 5.012088 4.132816 4.884809 6.496943 6.108043 6.228411 5.140217 4.865644 2.819556 7.998816 8.427690 8.500730 8.345940 6.222250 6.825644 6.748429 5.194896 0.000000 4.227860 3.728836 4.882903 6.350152 6.079607 5.603178 3.957715 5.160609 2.405756 7.739581 8.425667 8.178167 7.825412 6.549085 7.039195 7.338778 5.714834 2.497613 0.000000 4.855050 4.129084 5.080449 6.843005 6.357544 6.191061 4.745451 5.120003 2.718373 8.203209 8.832652 8.751507 8.205454 7.149314 7.752215 7.857699 6.338906 2.732463 1.096318 0.000000 3.722328 2.472605 2.817004 5.003614 4.139258 4.757521 4.279804 2.572322 1.542527 6.279852 6.729769 7.045102 6.248758 5.501491 6.346836 6.008281 4.869649 3.330089 2.942506 2.631320 0.000000 4.168383 3.232647 3.614237 5.606129 4.758161 5.144561 4.557336 3.466309 2.591248 6.693454 7.244854 7.455778 6.422459 6.406595 7.190952 6.984586 5.928988 4.509181 3.328961 2.825560 1.502208 0.000000 4.406903 3.686411 4.381056 6.196971 5.531853 5.531176 4.507439 4.393320 2.811909 7.329200 7.977664 7.989166 7.071443 6.936725 7.620114 7.620932 6.389234 4.382817 2.700442 2.147084 2.106419 1.086164 0.000000 2.823036 2.393037 3.653960 4.972356 4.760251 4.190525 2.691236 4.154548 1.371209 6.329900 7.048504 6.775514 6.399340 5.306807 5.810717 6.139577 4.582660 3.004212 1.432031 2.084261 2.363936 2.811723 2.497815 0.000000 3.677762 2.683043 3.262920 4.779269 4.393001 4.713658 4.137895 3.390829 1.841563 6.277326 6.645437 6.816584 6.694039 4.475105 5.174940 4.960940 3.475385 1.814818 3.114612 3.492729 2.727863 4.132926 4.353924 2.707685 0.000000 4.575311 3.320326 3.648546 5.866592 4.993470 5.667521 5.043801 3.222538 2.117086 7.189380 7.586257 7.949330 7.215347 6.199267 7.049492 6.651382 5.459180 2.824561 2.857536 2.317164 1.019428 2.073797 2.425322 2.770109 2.712197 0.000000 5.734866 4.919017 5.593914 7.046484 6.735470 6.877445 5.855464 5.563043 3.751943 8.552408 8.916040 9.002984 9.007079 6.549794 7.094967 6.997748 5.475709 1.088864 3.457097 3.750679 4.330987 5.574566 5.470819 3.976277 2.346421 3.798726 0.000000 4.592450 4.386697 5.642842 6.884080 6.751246 5.955171 4.050751 6.040428 3.259063 8.204743 8.983473 8.551542 8.233002 7.150362 7.524223 8.024651 6.374399 3.452087 1.087234 1.762518 3.829467 3.893914 3.055927 1.998969 4.099815 3.834028 4.305175 0.000000 5.179148 4.138453 4.261756 6.395863 5.386880 6.076076 5.634778 3.815286 3.469040 7.421156 7.872822 8.259317 7.107660 7.200016 8.054204 7.670012 6.732431 5.005594 4.086195 3.354449 2.072200 1.089178 1.768315 3.796422 4.768458 2.287473 6.034122 4.679899 0.000000 3.804199 2.421229 2.197494 4.549684 3.477339 4.592298 4.615776 1.604188 2.044421 5.754962 6.064612 6.616667 5.746702 5.064114 6.013624 5.413062 4.531073 3.893720 3.926934 3.673450 1.063080 2.128365 3.001595 3.188343 2.905868 1.685700 4.769455 4.836107 2.454709 0.000000 5.608355 4.555259 5.134969 7.026263 6.434428 6.816566 5.825508 4.871322 3.153793 8.497240 8.878412 9.100665 8.759891 6.882438 7.588339 7.334694 5.900482 1.092056 2.786282 2.569857 3.130503 4.230208 4.145161 3.430631 2.426676 2.344560 1.758342 3.774408 4.502027 3.698730 0.000000 4.873912 4.331144 5.408526 6.790971 6.593817 6.207931 4.647596 5.632809 3.002100 8.265032 8.862330 8.653505 8.533005 6.648437 7.096596 7.363390 5.670501 1.518031 1.514170 2.147226 3.727559 4.528398 4.069689 2.463752 2.738251 3.401763 2.173973 2.161434 5.183929 4.547163 2.168010 0.000000 4.666187 4.396123 5.573102 6.592502 6.622814 5.948797 4.290656 5.993656 3.324696 8.051712 8.687775 8.312305 8.403639 6.311471 6.608778 7.087879 5.332921 2.153703 2.145442 3.051587 4.389337 5.216631 4.774803 2.712539 2.941907 4.239603 2.484479 2.493951 5.993517 5.127923 3.067369 1.090977 0.000000 5.920172 5.383757 6.438416 7.878768 7.653299 7.268533 5.615985 6.577941 4.003538 9.348745 9.949464 9.733427 9.593754 7.731800 8.163865 8.434060 6.742369 2.148250 2.121930 2.453817 4.506798 5.163706 4.575175 3.373911 3.710903 4.019982 2.537056 2.457411 5.695031 5.378297 2.476392 1.091763 1.767954 0.000000 3.693123 3.076323 3.305827 4.899032 4.117864 4.374672 4.166189 3.434914 3.140950 5.744997 6.360866 6.503443 5.292249 5.987519 6.716786 6.589430 5.753825 5.622075 4.297114 4.059616 2.508745 1.503109 2.143690 3.376710 4.874491 3.371294 6.664648 4.690911 2.148891 2.710679 5.521574 5.564310 6.050103 6.315633 0.000000 3.337834 3.283380 3.865276 4.866614 4.466386 3.992920 3.485351 4.371138 3.531375 5.615133 6.416379 6.186491 5.104048 6.021897 6.557163 6.783967 5.862890 6.089131 4.358260 4.371300 3.436256 2.509791 2.622804 3.340196 5.366296 4.312057 7.123819 4.464178 3.331893 3.798215 6.178149 5.721892 6.022106 6.477630 1.391132 0.000000 4.309677 3.626590 3.293751 4.825962 3.818168 4.627082 5.030713 3.196393 4.016436 5.420085 5.867291 6.309391 4.851178 6.038996 6.851992 6.456269 5.984004 6.524509 5.546986 5.266680 3.239868 2.510626 3.388071 4.566167 5.555205 4.083920 7.511932 6.034611 2.705853 2.973609 6.362335 6.697754 7.184165 7.488602 1.391544 2.404197 0.000000 3.662708 3.951885 4.325502 4.740301 4.516985 3.855691 3.838029 4.967442 4.600150 5.125798 5.972411 5.620729 4.419455 6.084384 6.512797 6.825573 6.168014 7.294777 5.625959 5.731482 4.625591 3.786702 4.000785 4.494341 6.375725 5.566207 8.290583 5.666830 4.502239 4.781629 7.454926 6.939337 7.116280 7.743070 2.409592 1.387278 2.776793 0.000000 3.374825 3.464515 4.369238 5.319454 5.086792 4.272286 3.170766 4.942906 3.420097 6.197642 7.064848 6.652329 5.797798 6.309445 6.751590 7.168579 6.024987 5.712145 3.680186 3.806466 3.558673 2.704061 2.385408 2.814413 5.228803 4.311213 6.742536 3.584555 3.629147 4.169016 5.872939 5.101049 5.354025 5.784776 2.142703 1.083059 3.383809 2.146991 0.000000 4.561883 4.237140 3.817733 4.692107 3.870343 4.503999 5.278359 3.967904 4.979608 4.904649 5.371108 5.749528 4.118286 6.095036 6.803524 6.493279 6.277490 7.659928 6.589414 6.440675 4.479945 3.787637 4.540645 5.466055 6.532159 5.390177 8.623980 6.971654 4.061912 4.153998 7.606745 7.762438 8.121635 8.606026 2.410093 2.776601 1.387992 2.406017 3.859456 0.000000 4.977589 4.047097 3.459936 5.273016 4.061798 5.306259 5.798726 2.960313 4.284281 5.897924 6.175602 6.871194 5.412128 6.360189 7.274463 6.630847 6.255510 6.526870 5.882730 5.470169 3.229062 2.710752 3.727152 5.028733 5.588216 3.908775 7.470833 6.502050 2.539245 2.748760 6.226614 6.910685 7.495091 7.664714 2.146790 3.386388 1.083771 3.860564 4.278044 2.145778 0.000000 4.266046 4.377166 4.298558 4.643159 4.225529 4.119873 4.747721 4.790800 5.224327 4.738310 5.423485 5.374849 3.862091 6.112736 6.629804 6.674677 6.361589 7.998623 6.622371 6.636426 5.051217 4.286202 4.784570 5.435014 6.894575 6.017045 8.972152 6.815392 4.794685 4.925162 8.087111 7.866886 8.090198 8.717394 2.783382 2.404731 2.405187 1.389593 3.387706 1.389445 3.387393 0.000000 3.946428 4.554715 5.093897 5.131620 5.182208 4.061241 3.843476 5.872309 5.223008 5.408899 6.352223 5.708170 4.708055 6.435305 6.695460 7.258306 6.564146 7.842498 6.011587 6.243841 5.459220 4.650952 4.682463 4.909010 6.972742 6.380547 8.812973 5.880216 5.429270 5.700300 8.099458 7.319647 7.375793 8.099242 3.388669 2.142549 3.859066 1.082277 2.471035 3.388027 4.942836 2.147860 0.000000 5.365185 4.994470 4.316030 5.058036 4.153102 5.117954 6.179980 4.315086 5.812566 5.036639 5.317339 5.937944 4.199465 6.459228 7.197727 6.699819 6.752031 8.442302 7.557475 7.373396 5.240355 4.652442 5.489309 6.431003 7.229603 6.107074 9.368331 7.997175 4.770300 4.746868 8.349127 8.669493 9.040227 9.526282 3.389344 3.858808 2.143333 3.387886 4.941663 1.082216 2.468496 2.147533 4.283846 0.000000 4.910579 5.203328 5.055171 4.973286 4.726331 4.501765 5.357362 5.606664 6.182428 4.740216 5.406772 5.271684 3.736250 6.485462 6.899418 7.006417 6.887787 8.983726 7.608841 7.676923 6.095473 5.368505 5.847724 6.383714 7.804686 7.073220 9.932821 7.754150 5.858733 5.915438 9.117521 8.835396 8.989404 9.705092 3.865762 3.385850 3.386036 2.146882 4.282451 2.146197 4.281068 1.082395 2.475367 2.474119 0.000000 0.3316559 0.2276709 0.1786295 1 -1489.52566726 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 7.28D-14 1.00D-09 XBig12= 1.40D+02 3.38D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 7.28D-14 1.00D-09 XBig12= 1.48D+01 3.67D-01. 135 vectors produced by pass 2 Test12= 7.28D-14 1.00D-09 XBig12= 3.08D-01 4.69D-02. 135 vectors produced by pass 3 Test12= 7.28D-14 1.00D-09 XBig12= 3.72D-03 5.47D-03. 135 vectors produced by pass 4 Test12= 7.28D-14 1.00D-09 XBig12= 3.39D-05 4.75D-04. 135 vectors produced by pass 5 Test12= 7.28D-14 1.00D-09 XBig12= 2.86D-07 3.80D-05. 116 vectors produced by pass 6 Test12= 7.28D-14 1.00D-09 XBig12= 1.52D-09 3.04D-06. 25 vectors produced by pass 7 Test12= 7.28D-14 1.00D-09 XBig12= 6.60D-12 1.34D-07. 3 vectors produced by pass 8 Test12= 7.28D-14 1.00D-09 XBig12= 2.90D-14 1.26D-08. 3 vectors produced by pass 9 Test12= 7.28D-14 1.00D-09 XBig12= 1.62D-14 8.63D-09. 3 vectors produced by pass 10 Test12= 7.28D-14 1.00D-09 XBig12= 5.70D-15 4.52D-09. 3 vectors produced by pass 11 Test12= 7.28D-14 1.00D-09 XBig12= 2.83D-14 1.61D-08. 2 vectors produced by pass 12 Test12= 7.28D-14 1.00D-09 XBig12= 3.59D-15 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 965 with 138 vectors. Isotropic polarizability for W= 0.000000 311.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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22.80299 22.82360 22.86309 22.90284 22.96429 23.07796 23.35636 23.38760 23.73636 32.57847 44.20104 44.24684 44.60110 44.61112 44.63835 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 38 39 40 41 42 43 44 45 C C C C O O O O C C H H H C H H H C C H N C H O S H H H H H H C H H C C C C H C H C H H H 0.272342 -0.254134 0.363792 0.225955 -0.260750 -0.272045 -0.405291 -0.515360 0.140595 -0.403609 0.159543 0.160205 0.157083 -0.448546 0.169481 0.168150 0.165434 -0.357205 -0.242041 0.181104 -0.261313 -0.378703 0.240182 -0.254011 -0.043563 0.307648 0.194300 0.174803 0.218855 0.357874 0.194518 -0.202119 0.165706 0.164046 0.168753 -0.216209 -0.208199 -0.157018 0.178923 -0.147724 0.171733 -0.176667 0.168426 0.167789 0.167266 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 14 18 19 21 22 24 25 32 35 36 37 38 40 42 C C C C O O O O C C C C C N C O S C C C C C C C 0.272342 -0.254134 0.363792 0.225955 -0.260750 -0.272045 -0.405291 -0.515360 0.140595 0.073222 0.054519 0.031612 0.113865 0.404209 0.080333 -0.254011 -0.043563 0.127634 0.168753 -0.037285 -0.036466 0.011408 0.020065 -0.009400 0.00000 298.518 8.262 325.888 -27.800 36.605 309.806 287.495 24.100 303.853 -28.794 21.685 285.159 -7.2593 -0.0014 -0.0004 0.0005 6.7306 12.4982 27.9652 35.1758 41.4261 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2225 35.0812 41.2415 66.4311 67.8051 94.9532 103.7396 115.2405 142.2984 153.1486 170.0730 190.4643 216.0606 226.5584 254.8157 259.2882 278.2316 307.8904 338.8514 351.3679 364.0832 372.9031 376.4862 394.6902 405.1240 416.3721 418.3532 451.3767 460.6895 509.8768 521.8229 527.7539 536.1976 574.6317 590.7876 631.9858 657.1687 665.1196 677.0528 694.5167 714.9861 764.7861 775.4702 789.6390 804.6077 829.8838 852.6820 866.1036 871.2859 880.8292 913.1768 937.6557 949.0712 950.9236 972.4329 979.5831 986.8729 1008.1286 1012.2105 1021.1824 1022.9545 1029.8658 1032.5965 1048.1700 1051.7269 1062.8399 1070.9022 1092.7541 1119.8676 1134.8544 1173.6112 1201.7004 1204.8820 1205.6580 1215.4851 1237.9675 1250.2814 1251.8014 1282.5991 1296.2267 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