Gaussian 16 GINC-C314-103 MDIXON21 Title Card Required ES64L-G16RevC.01 28-Apr-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 42 42 (5D, 7F) def2TZVP RM062X def2TZVP FTS # opt=(calcfc,ts,noeigen,maxstep=4,notrust) freq scrf=(solvent=acetonitrile) nosymm def2tzvp m062x 318.23989999999986 0 1 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;21;28;29;30;31;33;35;40;5;6;7;8;39;23;11;12;13;15;16;17;20;22;24;25;26;27;32;34;36;37;38;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0C0H0S0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0O0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0731,.4587,-.4778;-.1994,.5717,.1873;-1.3304,-.1475,-.3212;-.2127,-.1246,-2.4234;-1.2229,-.6598,-1.5712;1.0256,-.0895,-1.7302;2.169,.7435,-.0495;-2.3552,-.3775,.2967;-.3483,1.2615,1.43;-.0453,-1.1059,-3.5577;-.981,-1.1922,-4.1071;.734,-.754,-4.2313;.2328,-2.0802,-3.1593;-.6036,1.2626,-2.904;.1717,1.6425,-3.5676;-1.542,1.2011,-3.4529;-.7248,1.9514,-2.0691;-1.0611,2.8813,3.2241;.3574,3.0646,2.7287;1.0857,3.0878,3.5354;.9193,-.8905,2.865;1.3548,-.9179,1.8642;-1.8945,2.0364,1.8614;-1.1079,2.2731,4.1258;.4525,3.9587,2.1134;-1.5497,3.8346,3.4066;1.5268,-.2242,3.4761;.8753,-2.2756,3.4585;1.1197,-2.4815,4.8126;.5482,-3.3659,2.6552;1.0376,-3.7569,5.3575;1.3794,-1.6389,5.443;.4636,-4.6406,3.1967;.3641,-3.2135,1.5967;.7084,-4.8379,4.5507;1.2335,-3.9061,6.4115;.2126,-5.4809,2.5624;.6465,-5.8321,4.9738;-.375,-.2957,2.7398;.6911,1.9392,1.8942;1.2231,2.2717,1.1155;-.9979,-.9501,2.4152; g16 /opt/apps/gaussian/16rC.01/g16/l1.exe "/tmp/Gau-1278919.inp" -scrdir="/tmp/" nprocshared=64 mem=128GB # opt=(calcfc,ts,noeigen,maxstep=4,notrust) freq scrf=(solvent=acetoni 1/5=1,8=4,9=1,10=4,11=1,18=20,26=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 1/5=1,8=4,9=1,10=4,11=1,18=20,26=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 1/5=1,8=4,9=1,11=1,18=20,26=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 Add virtual bond connecting atoms O39 and C9 Dist= 3.85D+00. 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 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 21 21 21 21 28 28 29 29 30 30 31 31 33 33 35 39 40 2 6 7 3 9 5 8 5 6 10 14 23 39 40 11 12 13 15 16 17 19 23 24 26 20 25 40 22 27 28 39 29 30 31 32 33 34 35 36 35 37 38 42 41 1.4403 1.3679 1.2107 1.4336 1.4291 1.3551 1.2186 1.426 1.4195 1.5092 1.5193 1.7824 2.035 1.3248 1.0886 1.0886 1.0887 1.0889 1.0889 1.0891 1.5137 1.8071 1.0886 1.0866 1.0871 1.0895 1.4402 1.0919 1.0893 1.5075 1.43 1.3913 1.3932 1.3893 1.0839 1.3875 1.0851 1.3885 1.0824 1.3901 1.0823 1.0822 0.96 1.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 2 2 2 23 23 39 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 23 23 24 18 18 18 20 20 25 22 22 22 27 27 28 9 21 21 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 9 9 21 9 9 19 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 23 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 39 39 39 40 40 40 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 23 39 40 39 40 40 11 12 13 12 13 13 15 16 17 16 17 17 23 24 26 24 26 26 20 25 40 25 40 40 27 28 39 28 39 39 18 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 21 42 42 19 41 41 115.0636 128.167 116.7154 119.5914 122.1097 117.9329 117.0203 125.3291 117.5876 109.6002 106.4823 110.4543 106.6425 110.8756 112.6106 117.7464 119.162 120.7092 101.0513 118.0238 99.5278 111.9245 100.1492 109.6072 109.5308 109.5853 109.1879 109.4699 109.4454 109.154 109.2494 111.3226 109.0296 109.0136 109.0382 104.0015 112.2785 111.7221 110.0927 109.2334 109.3728 112.7981 111.4736 108.189 110.0663 106.9385 107.0897 107.89 110.4548 106.9287 110.9444 107.4273 112.968 89.181 120.9318 119.9252 119.1169 120.4814 119.5455 119.9727 120.5443 119.4989 119.956 120.0512 119.8589 120.0897 119.9903 119.9142 120.0946 119.8157 120.1076 120.0761 111.2715 108.2115 109.4712 114.8953 108.3388 108.3388 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 39 40 2 2 23 23 40 40 2 2 23 23 39 39 23 23 23 24 24 24 26 26 26 19 24 26 18 18 20 20 25 25 22 22 27 27 39 39 22 22 27 27 28 28 21 21 30 30 21 21 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 37 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 21 21 21 21 21 21 21 21 21 21 21 21 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 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 23 23 23 39 39 39 39 39 39 40 40 40 40 40 40 19 19 19 19 19 19 19 19 19 23 23 23 40 40 40 40 40 40 28 28 28 28 28 28 39 39 39 39 39 39 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 3 9 3 9 4 4 5 8 5 8 23 39 40 23 39 40 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 18 18 18 21 42 21 42 21 42 19 41 19 41 19 41 20 25 40 20 25 40 20 25 40 9 9 9 9 41 9 41 9 41 29 30 29 30 29 30 9 42 9 42 9 42 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 38 14.5616 -172.5301 -162.6545 10.2538 18.6157 -163.8344 -14.4742 162.5585 172.3234 -10.6439 151.6344 -100.1756 7.7235 -35.345 72.8451 -179.2559 -18.7059 164.0254 49.0175 164.0038 -73.4298 -49.3726 -164.2564 72.8236 61.4037 -178.8235 -58.7485 178.3767 -61.8506 58.2244 -59.7948 59.9779 -179.947 -178.8803 -59.7435 60.7347 59.4228 178.5596 -60.9621 -59.9753 59.1615 179.6398 -167.9307 83.0574 -22.0223 71.6115 -48.6968 -164.3058 75.3859 -49.8072 -170.1155 152.057 30.7746 5.1448 -116.1375 -99.5292 139.1885 -151.3268 84.2507 -33.243 -32.3287 -156.7512 85.7551 90.9761 -33.4464 -150.9401 30.4943 -89.9868 149.8996 19.1861 140.4684 140.9506 -97.7671 -101.0884 20.1939 142.6335 -39.2422 23.0416 -158.8341 -97.6564 80.468 -40.1247 79.437 75.476 -164.9622 -161.8433 -42.2816 178.0787 -2.1553 -0.0606 179.7055 -178.0089 2.3285 0.1494 -179.5131 -0.0716 179.7656 -179.8367 0.0006 -0.106 -179.754 179.5551 -0.093 0.116 179.8535 -179.7208 0.0166 -0.0278 -179.7653 179.6196 -0.118 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 42 1.00e+00 60 F Berny optimization. saddle point Step number 75 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02469 0.00129 0.00196 0.00246 0.00322 0.00441 0.00685 0.00822 0.01005 0.01063 0.01410 0.01515 0.01591 0.01695 0.01770 0.01811 0.02111 0.02468 0.02586 0.02727 0.02882 0.02937 0.02968 0.03241 0.04235 0.04260 0.04302 0.04359 0.04396 0.04529 0.04598 0.04725 0.05121 0.05224 0.05761 0.06165 0.07022 0.07271 0.07575 0.07842 0.08162 0.08749 0.08997 0.09524 0.10054 0.10109 0.10700 0.11056 0.11270 0.11764 0.11798 0.12215 0.12337 0.12429 0.12650 0.12791 0.13672 0.14103 0.14559 0.14787 0.15223 0.17134 0.17671 0.18064 0.18906 0.19032 0.19296 0.19390 0.19613 0.20209 0.20729 0.21217 0.21506 0.21881 0.22846 0.24886 0.26203 0.27271 0.27638 0.29003 0.29161 0.29493 0.30786 0.30919 0.32660 0.33142 0.34000 0.34112 0.34587 0.34602 0.34712 0.34816 0.34842 0.35029 0.35049 0.35353 0.35411 0.35518 0.35783 0.35938 0.36140 0.36419 0.36430 0.36650 0.37437 0.37673 0.39553 0.40764 0.42382 0.42625 0.48001 0.48026 0.48168 0.48561 0.51599 0.52256 0.58280 0.81308 0.85400 1.27458 7.996537299e-09 -4.01717746e-08 Linear search 1 2 0.00015672 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 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 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 2.69978 2.57795 2.30161 2.64617 2.80645 2.52082 2.38038 2.71272 2.68184 2.84895 2.86825 3.42412 3.11436 2.59690 2.05687 2.05670 2.05702 2.05745 2.05738 2.05845 2.87560 3.42135 2.05749 2.05294 2.05899 2.06449 2.76400 2.06548 2.05435 2.83465 2.73165 2.63162 2.62960 2.62130 2.04810 2.62443 2.04819 2.62706 2.04505 2.62409 2.04500 2.04521 2.09072 1.91518 2.01781 2.22473 2.03931 2.07548 2.14421 2.06093 2.09507 2.16336 2.02348 1.91095 1.85575 1.91905 1.86573 1.93696 1.97258 2.03648 2.07270 2.00900 1.82157 2.06743 1.74914 1.90282 1.87862 1.91243 1.90926 1.91374 1.90593 1.91172 1.91070 1.90165 1.90695 1.94476 1.90341 1.90251 1.90416 1.81589 1.94898 1.96114 1.90795 1.91072 1.91617 1.93153 1.92614 1.85599 1.89985 1.92899 1.92133 1.90877 1.94474 1.89805 1.95631 1.85914 1.89399 1.54701 2.09763 2.10077 2.08449 2.10010 2.08590 2.09719 2.10003 2.08660 2.09655 2.09402 2.09319 2.09597 2.09380 2.09267 2.09671 2.09393 2.09442 2.09482 1.99090 1.69519 1.89732 2.01436 1.97701 2.03848 0.17794 -3.04217 -2.90594 0.15714 0.38183 -2.81110 -0.21218 2.87311 3.00417 -0.19374 1.99104 -2.39321 -0.30508 -1.22845 0.67048 2.75862 -0.30942 2.88411 0.81500 2.82471 -1.31740 -0.86427 -2.86760 1.25737 1.06817 -3.12612 -1.03058 3.10833 -1.08595 1.00958 -1.03877 1.05013 -3.13752 -3.12113 -1.04314 1.06223 1.04516 3.12315 -1.05466 -1.05059 1.02740 3.13277 -2.85217 1.48881 -0.48023 1.31493 -0.67819 -2.88393 1.40613 -0.89631 -2.88944 2.49931 0.08390 0.15681 -2.25860 -1.72552 2.14225 -2.75771 1.42139 -0.66207 -0.70182 -2.80591 1.39381 1.46022 -0.64387 -2.72733 0.64532 -1.43870 2.74490 0.33716 2.72639 2.43444 -1.45952 -1.74943 0.63979 2.72518 -0.44250 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0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 2.69979 2.57795 2.30161 2.64618 2.80642 2.52082 2.38036 2.71272 2.68185 2.84895 2.86825 3.42407 3.11470 2.59685 2.05687 2.05670 2.05702 2.05745 2.05738 2.05845 2.87561 3.42135 2.05749 2.05294 2.05899 2.06448 2.76400 2.06548 2.05435 2.83466 2.73161 2.63161 2.62960 2.62130 2.04810 2.62443 2.04819 2.62706 2.04505 2.62409 2.04500 2.04521 2.09070 1.91519 2.01782 2.22471 2.03932 2.07548 2.14417 2.06097 2.09506 2.16337 2.02349 1.91094 1.85575 1.91906 1.86573 1.93696 1.97258 2.03647 2.07268 2.00909 1.82156 2.06744 1.74906 1.90287 1.87853 1.91243 1.90926 1.91374 1.90593 1.91172 1.91070 1.90164 1.90695 1.94477 1.90341 1.90251 1.90416 1.81591 1.94897 1.96113 1.90793 1.91072 1.91617 1.93151 1.92615 1.85601 1.89985 1.92898 1.92132 1.90875 1.94472 1.89807 1.95630 1.85916 1.89400 1.54699 2.09765 2.10076 2.08449 2.10010 2.08589 2.09719 2.10003 2.08659 2.09656 2.09402 2.09319 2.09597 2.09380 2.09267 2.09671 2.09393 2.09442 2.09483 1.99088 1.69509 1.89733 2.01434 1.97699 2.03850 0.17786 -3.04206 -2.90603 0.15724 0.38186 -2.81106 -0.21205 2.87318 3.00412 -0.19383 1.99100 -2.39333 -0.30532 -1.22831 0.67055 2.75856 -0.30954 2.88403 0.81508 2.82479 -1.31732 -0.86430 -2.86762 1.25735 1.06819 -3.12610 -1.03056 3.10835 -1.08594 1.00959 -1.03877 1.05013 -3.13752 -3.12133 -1.04335 1.06203 1.04497 3.12296 -1.05485 -1.05078 1.02720 3.13258 -2.85236 1.48864 -0.48028 1.31490 -0.67817 -2.88390 1.40621 -0.89630 -2.88937 2.49964 0.08425 0.15695 -2.25845 -1.72527 2.14252 -2.75757 1.42151 -0.66195 -0.70169 -2.80579 1.39394 1.46034 -0.64376 -2.72722 0.64526 -1.43876 2.74484 0.33699 2.72618 2.43425 -1.45974 -1.74963 0.63957 2.72511 -0.44256 0.57958 -2.58809 -1.46875 1.64676 -0.91389 0.95596 1.14158 3.01143 -3.03214 -1.16229 3.11545 -0.02954 -0.00031 3.13789 -3.11595 0.02746 -0.00023 -3.14001 0.00014 3.13775 -3.13803 -0.00042 0.00093 -3.13772 3.14070 0.00204 0.00056 3.13835 -3.13705 0.00075 -0.00109 -3.13889 3.13756 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000007 0.000885 0.000157 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.608760e-08 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 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 21 21 21 21 28 28 29 29 30 30 31 31 33 33 35 39 40 2 6 7 3 9 5 8 5 6 10 14 23 39 40 11 12 13 15 16 17 19 23 24 26 20 25 40 22 27 28 39 29 30 31 32 33 34 35 36 35 37 38 42 41 1.4287 1.3642 1.218 1.4003 1.4851 1.334 1.2596 1.4355 1.4192 1.5076 1.5178 1.812 1.648 1.3742 1.0885 1.0884 1.0885 1.0888 1.0887 1.0893 1.5217 1.8105 1.0888 1.0864 1.0896 1.0925 1.4626 1.093 1.0871 1.5 1.4455 1.3926 1.3915 1.3871 1.0838 1.3888 1.0839 1.3902 1.0822 1.3886 1.0822 1.0823 1.1064 1.0135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 2 2 2 23 23 39 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 23 23 24 18 18 18 20 20 25 22 22 22 27 27 28 9 21 21 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 9 9 21 9 9 19 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 23 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 39 39 39 40 40 40 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 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 39 40 2 2 23 23 40 40 2 2 23 23 39 39 23 23 23 24 24 24 26 26 26 19 24 26 18 18 20 20 25 25 22 22 27 27 39 39 22 22 27 27 28 28 21 21 30 30 21 21 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 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 21 21 21 21 21 21 21 21 21 21 21 21 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 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 23 23 23 39 39 39 39 39 39 40 40 40 40 40 40 19 19 19 19 19 19 19 19 19 23 23 23 40 40 40 40 40 40 28 28 28 28 28 28 39 39 39 39 39 39 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 3 9 3 9 4 4 5 8 5 8 23 39 40 23 39 40 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 18 18 18 21 42 21 42 21 42 19 41 19 41 19 41 20 25 40 20 25 40 20 25 40 9 9 9 9 41 9 41 9 41 29 30 29 30 29 30 9 42 9 42 9 42 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 10.1949 -174.3036 -166.4982 9.0033 21.877 -161.0643 -12.1568 164.6169 172.126 -11.1003 114.0783 -137.1211 -17.4798 -70.3848 38.4159 158.0571 -17.7286 165.2471 46.6959 161.8442 -75.4815 -49.5191 -164.3011 72.0421 61.2017 -179.1133 -59.0479 178.0945 -62.2205 57.8449 -59.5173 60.1678 -179.7669 -178.8277 -59.7677 60.8614 59.8835 178.9435 -60.4273 -60.1944 58.8656 179.4947 -163.4172 85.3024 -27.5154 75.3401 -38.8577 -165.2369 80.5653 -51.3549 -165.5527 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 318.23989999999986 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4.920320 5.179172 5.281962 5.965714 0.000000 2.937833 2.457411 3.686445 5.044713 4.812534 4.292352 2.789384 4.121149 1.374222 6.414832 7.116350 6.865185 6.501615 5.339559 5.854968 6.158119 4.592770 2.388991 1.462644 2.108059 2.888224 3.080830 2.606722 2.819037 2.104824 3.326762 2.571595 4.318684 4.941683 5.335109 6.313459 4.578481 6.627690 5.307146 7.044785 6.961637 7.462377 8.115216 2.444773 0.000000 2.461667 2.512113 3.863936 4.790985 4.795325 3.804196 1.969520 4.543137 2.004058 6.069833 6.884561 6.403086 6.116377 5.185848 5.556088 6.114021 4.560159 3.298432 2.122029 2.636595 3.341864 3.227160 3.379453 3.809864 2.376456 4.133480 3.001587 4.835344 5.582793 5.744494 6.957726 5.278138 7.089742 5.579495 7.614185 7.653311 7.864949 8.695168 3.175891 1.013472 0.000000 3.706828 2.335439 2.012190 4.360655 3.259425 4.451284 4.530740 1.332102 2.095843 5.553425 5.846236 6.423351 5.557543 4.873596 5.835456 5.203495 4.367740 3.829928 4.200532 4.824243 2.083152 2.355477 2.860375 3.667370 4.976094 4.797020 2.966541 2.668430 3.641428 3.073937 4.655205 3.954157 4.227296 2.975425 4.896995 5.533261 4.882776 5.893241 1.106362 3.248423 3.858079 0.000000 0.3443731 0.1780629 0.1370619 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 6.62D-14 1.00D-09 XBig12= 1.92D-01 1.20D-01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 6.62D-14 1.00D-09 XBig12= 7.24D-02 5.55D-02. 123 vectors produced by pass 2 Test12= 6.62D-14 1.00D-09 XBig12= 2.27D-03 5.17D-03. 123 vectors produced by pass 3 Test12= 6.62D-14 1.00D-09 XBig12= 2.74D-05 4.53D-04. 123 vectors produced by pass 4 Test12= 6.62D-14 1.00D-09 XBig12= 3.05D-07 3.39D-05. 123 vectors produced by pass 5 Test12= 6.62D-14 1.00D-09 XBig12= 2.39D-09 2.95D-06. 111 vectors produced by pass 6 Test12= 6.62D-14 1.00D-09 XBig12= 1.30D-11 2.19D-07. 31 vectors produced by pass 7 Test12= 6.62D-14 1.00D-09 XBig12= 5.61D-14 1.38D-08. 9 vectors produced by pass 8 Test12= 6.62D-14 1.00D-09 XBig12= 3.65D-15 4.01D-09. 5 vectors produced by pass 9 Test12= 6.62D-14 1.00D-09 XBig12= 2.86D-15 3.87D-09. 5 vectors produced by pass 10 Test12= 6.62D-14 1.00D-09 XBig12= 1.04D-14 7.84D-09. 5 vectors produced by pass 11 Test12= 6.62D-14 1.00D-09 XBig12= 6.87D-15 6.23D-09. 4 vectors produced by pass 12 Test12= 6.62D-14 1.00D-09 XBig12= 4.21D-15 4.38D-09. 4 vectors produced by pass 13 Test12= 6.62D-14 1.00D-09 XBig12= 1.13D-15 2.98D-09. 4 vectors produced by pass 14 Test12= 6.62D-14 1.00D-09 XBig12= 2.23D-15 3.60D-09. 4 vectors produced by pass 15 Test12= 6.62D-14 1.00D-09 XBig12= 2.74D-15 5.23D-09. 4 vectors produced by pass 16 Test12= 6.62D-14 1.00D-09 XBig12= 3.11D-15 3.86D-09. 1 vectors produced by pass 17 Test12= 6.62D-14 1.00D-09 XBig12= 6.66D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 925 with 129 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 6 6 6 6 8 8 8 8 6 6 1 1 1 6 1 1 1 6 6 1 6 1 16 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 8 7 1 1 -0.007671408 -0.006737274 -0.006375546 -0.004656219 -0.001107511 0.005636900 -0.004312661 -0.002210634 -0.001052353 -0.001027590 -0.000357634 -0.000309847 0.000090218 0.000091787 0.000057418 0.001505200 0.000831026 0.002495912 0.003935700 0.004604421 0.001408544 0.002751212 0.000106377 -0.001193639 -0.020376829 0.006694411 -0.043811687 0.000164184 -0.000018885 0.000026889 0.000010182 0.000048875 0.000068174 -0.000006732 -0.000003433 -0.000006998 -0.000012759 0.000007755 0.000000166 0.000239784 -0.000060724 0.000059314 -0.000015436 0.000014912 0.000007423 0.000028472 -0.000026619 0.000093869 -0.000089700 0.000099699 0.000057449 -0.001452789 0.002968742 0.001778105 0.004595828 0.008991837 0.013443434 -0.002442923 0.006746260 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14 18 19 21 23 28 29 30 31 33 35 39 40 C C C C O O O O C C C C C C S C C C C C C O N 0.374019 -0.407522 0.360990 0.218240 -0.260749 -0.261352 -0.417073 -0.432222 0.238880 0.077885 0.074539 0.074029 0.157870 0.139691 0.042336 0.098941 -0.028656 -0.009477 0.005010 0.004648 0.003370 -0.053419 0.000023 -0.00000 -19.61381 -14.76522 -10.69055 -10.68606 -10.68204 -10.67741 -10.60557 -10.58201 -10.57528 -10.55976 -10.55034 -10.55022 -10.54891 -10.54884 -10.54808 -10.54766 -10.53771 -10.53744 -8.27138 -6.19086 -6.18904 -6.18570 -1.27520 -1.22945 -1.21011 -1.16269 -1.13838 -1.07301 -0.97544 -0.92791 -0.90266 -0.89903 -0.87693 -0.85305 -0.83131 -0.80809 -0.78785 -0.74689 -0.73781 -0.70867 -0.70113 -0.69745 -0.68064 -0.66175 -0.64999 -0.62371 -0.60224 -0.59528 -0.59267 -0.57747 -0.56519 -0.54978 -0.54655 -0.54161 -0.53918 -0.53172 -0.52121 -0.51443 -0.50251 -0.49547 -0.48543 -0.48435 -0.48066 -0.47197 -0.46959 -0.46708 -0.45814 -0.45211 -0.45125 -0.44478 -0.43961 -0.43301 -0.40993 -0.40760 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23.39063 23.72123 32.67908 44.10918 44.22237 44.45003 44.55382 44.59255 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 C C C C O O O O C C H H H C H H H C C H C H S H H H H C C C C H C H C H H H O N H H 0.402442 -0.420308 0.440723 0.223164 -0.253575 -0.262745 -0.457034 -0.479048 0.208686 -0.401739 0.163057 0.164013 0.160788 -0.444411 0.174599 0.172644 0.173289 -0.293013 -0.127074 0.154625 -0.299009 0.214608 -0.027532 0.170574 0.159261 0.188122 0.186045 0.144291 -0.202243 -0.195964 -0.157589 0.168270 -0.155645 0.173756 -0.163389 0.167088 0.167837 0.167892 -0.269042 -0.418219 0.283718 0.398087 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 265.754 11.858 279.471 8.232 14.597 296.939 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4079 0.6774 3.6102 3.6958 -154.2394 -130.8741 -106.9728 -9.3815 9.8280 9.0296 -23.5440 -0.1786 23.7226 -9.3815 9.8280 9.0296 -31.6132 99.2999 -426.5947 -18.6044 50.5388 -180.3674 -15.1370 44.8135 -93.3560 11.4797 -1007.5351 -3846.3844 -6047.2303 180.7299 -157.7897 189.2200 881.3946 -135.3474 856.9998 -965.8305 -1386.6481 -1545.5291 428.6197 -95.0273 66.4723 0 -1450.2042073 2.879E-9 1.49E-5 -17.5043876,-0.1328168,17.6372045,-6.9748854,7.3068644,6.7133223 C01 [X(C16H19N1O5S1)] -0.1604952 0.266529 1.4203805 -0.000005853 0.000010669 -0.000005042 0.000025296 -0.000028590 0.000014590 -0.000000834 0.000016153 -0.000013794 -0.000007176 0.000001288 0.000001676 0.000009153 -0.000003449 0.000003677 0.000001520 -0.000000907 -0.000000654 -0.000005463 0.000001216 0.000000675 -0.000014784 -0.000013479 -0.000000138 -0.000020335 0.000041337 -0.000028107 -0.000000364 0.000002396 -0.000000803 0.000001183 -0.000001140 0.000001539 -0.000003017 0.000002291 -0.000000866 0.000002498 0.000003876 -0.000001081 0.000002555 0.000003842 -0.000000468 -0.000000451 0.000001687 0.000001456 -0.000000096 0.000000543 -0.000000475 -0.000001667 -0.000000490 0.000000867 -0.000002574 -0.000000841 -0.000002744 -0.000007302 0.000004185 -0.000004588 -0.000002860 -0.000008277 0.000003121 0.000000656 0.000007043 0.000001961 0.000000365 0.000003649 -0.000000538 0.000000389 -0.000005564 0.000004494 -0.000002338 0.000001404 0.000003045 0.000004261 0.000001241 0.000003888 -0.000001295 -0.000000319 -0.000001937 0.000001702 -0.000003144 0.000002096 -0.000005300 -0.000000220 -0.000003468 -0.000002074 -0.000001302 -0.000000308 0.000006353 -0.000001246 -0.000000208 0.000001517 -0.000001006 -0.000001320 0.000000210 -0.000000904 -0.000000603 0.000002682 -0.000000510 -0.000001087 -0.000000378 0.000001110 -0.000001191 0.000001721 -0.000001592 -0.000001580 0.000001193 -0.000001773 -0.000000922 0.000001751 -0.000000412 -0.000001770 0.000002149 -0.000001381 -0.000001661 0.000052840 0.000042676 0.000066858 0.000035835 -0.000042337 0.000033112 -0.000024320 0.000019873 -0.000017879 -0.000047349 -0.000047593 -0.000049826 318.23989999999986 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;21;28;29;30;31;33;35;40;5;6;7;8;39;23;11;12;13;15;16;17;20;22;24;25;26;27;32;34;36;37;38;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0C0H0S0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0O0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0512,1.0985,-.7988;.1169,.545,.1295;-.6092,-.5944,-.2385;-.1929,-.0484,-2.4942;-.6104,-1.0042,-1.5079;1.0003,.5871,-2.0624;1.9156,1.9269,-.5751;-1.2384,-1.321,.5756;-.0522,1.0661,1.5099;.1542,-.8389,-3.7302;-.7268,-1.3736,-4.0804;.4943,-.1599,-4.5098;.9443,-1.5512,-3.4992;-1.2953,.9679,-2.7299;-.9701,1.6715,-3.4945;-2.1897,.4536,-3.0773;-1.5311,1.5174,-1.8194;-.9338,2.5982,3.3211;.4813,2.9544,2.8894;1.1323,3.0622,3.7564;1.0982,-.9573,2.6639;1.5713,-1.1383,1.6953;-1.6603,1.8276,1.8527;-.9356,1.8827,4.1417;.4829,3.8916,2.328;-1.515,3.4741,3.5956;1.7151,-.2763,3.2447;.8346,-2.2412,3.3934;.7144,-2.2462,4.7808;.6773,-3.431,2.6891;.4399,-3.4265,5.4558;.84,-1.3209,5.3309;.4031,-4.6138,3.3632;.772,-3.4296,1.6094;.2836,-4.612,4.7467;.3513,-3.4237,6.5343;.2857,-5.5358,2.809;.0724,-5.5337,5.2732;-.1631,-.2855,2.4465;.9398,1.8576,2.0371;1.6763,2.0711,1.3745;-.7704,-.8888,1.7455; Gaussian 16 GINC-C314-103 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 0 318.23989999999986 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;21;28;29;30;31;33;35;40;5;6;7;8;39;23;11;12;13;15;16;17;20;22;24;25;26;27;32;34;36;37;38;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0C0H0S0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0O0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0512,1.0985,-.7988;.1169,.545,.1295;-.6092,-.5944,-.2385;-.1929,-.0484,-2.4943;-.6104,-1.0042,-1.5079;1.0003,.5871,-2.0624;1.9156,1.9269,-.5751;-1.2384,-1.321,.5756;-.0522,1.0661,1.5099;.1542,-.8389,-3.7302;-.7268,-1.3736,-4.0804;.4943,-.1599,-4.5098;.9443,-1.5512,-3.4992;-1.2953,.9679,-2.7299;-.9701,1.6715,-3.4945;-2.1897,.4536,-3.0774;-1.5311,1.5174,-1.8194;-.9338,2.5982,3.3211;.4813,2.9544,2.8894;1.1323,3.0622,3.7564;1.0982,-.9573,2.6639;1.5713,-1.1383,1.6953;-1.6603,1.8276,1.8527;-.9356,1.8827,4.1417;.4829,3.8916,2.328;-1.515,3.4741,3.5956;1.7151,-.2763,3.2447;.8346,-2.2412,3.3934;.7144,-2.2462,4.7808;.6773,-3.431,2.6891;.4399,-3.4265,5.4558;.84,-1.3209,5.3309;.4031,-4.6138,3.3632;.772,-3.4296,1.6094;.2836,-4.612,4.7467;.3513,-3.4237,6.5343;.2857,-5.5358,2.809;.0724,-5.5337,5.2732;-.1631,-.2855,2.4465;.9398,1.8576,2.0371;1.6763,2.0711,1.3745;-.7704,-.8888,1.7455; 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 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 21 21 21 21 28 28 29 29 30 30 31 31 33 33 35 39 40 2 6 7 3 9 5 8 5 6 10 14 23 39 40 11 12 13 15 16 17 19 23 24 26 20 25 40 22 27 28 39 29 30 31 32 33 34 35 36 35 37 38 42 41 1.4287 1.3642 1.218 1.4003 1.4851 1.334 1.2596 1.4355 1.4192 1.5076 1.5178 1.812 1.648 1.3742 1.0885 1.0884 1.0885 1.0888 1.0887 1.0893 1.5217 1.8105 1.0888 1.0864 1.0896 1.0925 1.4626 1.093 1.0871 1.5 1.4455 1.3926 1.3915 1.3871 1.0838 1.3888 1.0839 1.3902 1.0822 1.3886 1.0822 1.0823 1.1064 1.0135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 2 2 2 23 23 39 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 23 23 24 18 18 18 20 20 25 22 22 22 27 27 28 9 21 21 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 9 9 21 9 9 19 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 23 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 39 39 39 40 40 40 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 23 39 40 39 40 40 11 12 13 12 13 13 15 16 17 16 17 17 23 24 26 24 26 26 20 25 40 25 40 40 27 28 39 28 39 39 18 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 21 42 42 19 41 41 115.6121 127.4674 116.844 118.916 122.8543 118.0825 120.0388 123.9516 115.937 109.4891 106.3267 109.9535 106.8982 110.9799 113.0204 116.6815 118.7567 115.1074 104.3683 118.4551 100.2185 109.0235 107.6367 109.5741 109.3926 109.6493 109.2019 109.5335 109.4749 108.9563 109.2604 111.4266 109.0575 109.0056 109.1002 104.0426 111.6682 112.365 109.3172 109.4762 109.7886 110.6683 110.3594 106.3404 108.8531 110.523 110.0842 109.3646 111.4251 108.7501 112.0883 106.5207 108.5176 88.637 120.1856 120.3651 119.4326 120.3267 119.5131 120.16 120.3229 119.5534 120.1236 119.9783 119.9311 120.0902 119.9662 119.901 120.1326 119.9733 120.0017 120.0246 114.0704 97.1274 108.7082 115.4143 113.2744 116.7965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 39 40 2 2 23 23 40 40 2 2 23 23 39 39 23 23 23 24 24 24 26 26 26 19 24 26 18 18 20 20 25 25 22 22 27 27 39 39 22 22 27 27 28 28 21 21 30 30 21 21 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 37 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 21 21 21 21 21 21 21 21 21 21 21 21 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 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 23 23 23 39 39 39 39 39 39 40 40 40 40 40 40 19 19 19 19 19 19 19 19 19 23 23 23 40 40 40 40 40 40 28 28 28 28 28 28 39 39 39 39 39 39 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 3 9 3 9 4 4 5 8 5 8 23 39 40 23 39 40 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 18 18 18 21 42 21 42 21 42 19 41 19 41 19 41 20 25 40 20 25 40 20 25 40 9 9 9 9 41 9 41 9 41 29 30 29 30 29 30 9 42 9 42 9 42 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 38 10.1949 -174.3036 -166.4982 9.0033 21.877 -161.0643 -12.1568 164.6169 172.126 -11.1003 114.0783 -137.1211 -17.4798 -70.3848 38.4159 158.0571 -17.7286 165.2471 46.6959 161.8442 -75.4815 -49.5191 -164.3011 72.0421 61.2017 -179.1133 -59.0479 178.0945 -62.2205 57.8449 -59.5173 60.1678 -179.7669 -178.8277 -59.7677 60.8614 59.8835 178.9435 -60.4273 -60.1944 58.8656 179.4947 -163.4172 85.3024 -27.5154 75.3401 -38.8577 -165.2369 80.5653 -51.3549 -165.5527 143.1998 4.8069 8.9846 -129.4083 -98.8652 122.7419 -158.005 81.4394 -37.9341 -40.2114 -160.7669 79.8596 83.6646 -36.8909 -156.2644 36.9739 -82.4315 157.2711 19.3178 156.2104 139.4829 -83.6245 -100.2351 36.6575 156.1414 -25.3535 33.209 -148.2859 -84.1501 94.355 -52.3622 54.78 65.4078 172.55 -173.7292 -66.5869 178.5013 -1.6932 -0.0177 179.7879 -178.5296 1.5751 -0.0133 -179.9087 0.0083 179.7803 -179.796 -0.024 0.0537 -179.7783 179.9484 0.1165 0.0322 179.8145 -179.7395 0.0429 -0.063 -179.8453 179.7685 -0.0138 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02763 0.00118 0.00187 0.00220 0.00296 0.00329 0.00589 0.00752 0.00851 0.00989 0.01275 0.01480 0.01579 0.01761 0.01801 0.01812 0.02082 0.02455 0.02583 0.02666 0.02741 0.02901 0.02954 0.03156 0.03883 0.04146 0.04275 0.04311 0.04368 0.04430 0.04550 0.04624 0.05145 0.05271 0.05590 0.06237 0.06715 0.06917 0.07285 0.07557 0.07796 0.08204 0.08603 0.09286 0.09562 0.09940 0.10224 0.10681 0.10956 0.11251 0.11789 0.11903 0.12221 0.12439 0.12514 0.12650 0.12859 0.13243 0.14270 0.14680 0.15306 0.16352 0.17295 0.18011 0.18441 0.18824 0.19058 0.19315 0.19791 0.19867 0.20650 0.20906 0.21583 0.21718 0.22494 0.23885 0.25499 0.26960 0.27311 0.27423 0.28348 0.28961 0.30200 0.30944 0.31565 0.32525 0.33544 0.33591 0.33797 0.34561 0.34800 0.34838 0.34885 0.35071 0.35121 0.35337 0.35396 0.35460 0.35504 0.35702 0.36011 0.36086 0.36342 0.36472 0.36511 0.36674 0.37476 0.42017 0.42535 0.42791 0.42968 0.45130 0.48085 0.48234 0.50161 0.52354 0.52425 0.69522 0.81556 1.67560 R43 R13 D14 D11 D55 1 0.59855 -0.59650 -0.16763 -0.16206 0.15013 D52 D43 R14 R7 D71 Angle between quadratic step and forces= 75.69 degrees. 1 2 3 0.00287442 0.00000366 0.00000000 0.00000201 0.00000004 0.00000004 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 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 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 2.69978 2.57795 2.30161 2.64617 2.80645 2.52082 2.38038 2.71272 2.68184 2.84895 2.86825 3.42412 3.11436 2.59690 2.05687 2.05670 2.05702 2.05745 2.05738 2.05845 2.87560 3.42135 2.05749 2.05294 2.05899 2.06449 2.76400 2.06548 2.05435 2.83465 2.73165 2.63162 2.62960 2.62130 2.04810 2.62443 2.04819 2.62706 2.04505 2.62409 2.04500 2.04521 2.09072 1.91518 2.01781 2.22473 2.03931 2.07548 2.14421 2.06093 2.09507 2.16336 2.02348 1.91095 1.85575 1.91905 1.86573 1.93696 1.97258 2.03648 2.07270 2.00900 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7.636374 8.292677 8.027842 7.831235 6.219137 6.671253 6.999253 5.318536 1.521700 0.000000 4.961065 4.530016 5.688757 7.106506 6.876442 6.324751 4.545811 5.911772 3.230159 8.498467 9.194992 8.894871 8.600138 7.235355 7.676535 8.033691 6.369401 2.161745 1.089572 0.000000 4.027152 3.105260 3.386776 5.394338 4.508350 4.973167 4.413361 3.154784 2.597863 6.464412 6.999211 7.243038 6.193534 6.207038 7.008111 6.764761 5.756482 4.147621 3.966423 4.165440 0.000000 3.390294 2.720427 2.964781 4.674696 3.877978 4.174174 3.830034 3.030139 2.743992 5.615501 6.220598 6.373437 5.248518 5.677668 6.425587 6.281531 5.388082 4.783365 4.400449 4.699455 1.093004 0.000000 3.861884 2.787906 3.368053 4.956687 4.518309 4.893475 4.323284 3.423735 1.811967 6.447572 6.805950 7.005262 6.844194 4.676790 5.393820 5.145266 3.687457 1.810500 2.632576 3.598107 4.002799 4.389112 0.000000 5.382430 4.358240 5.042638 6.951004 6.352790 6.627042 5.511756 4.803272 2.893671 8.400056 8.845893 9.003599 8.585388 6.941498 7.639171 7.465218 6.001881 1.088777 2.173588 2.411594 3.792849 4.625549 2.401563 0.000000 4.230988 4.020775 5.282359 6.263746 6.314942 5.519394 3.786903 5.762306 2.989833 7.693333 8.381734 7.947972 7.987067 6.106683 6.398533 6.941206 5.185909 2.160052 1.092479 1.774816 4.899296 5.185074 3.013153 3.055710 0.000000 5.615968 4.822403 5.663293 7.158350 6.849750 6.831891 5.617548 5.673511 3.505433 8.663416 9.112745 9.107137 9.035342 6.807372 7.335874 7.355724 5.757661 1.086367 2.180323 2.683894 5.228170 5.866029 2.402014 1.779470 2.402573 0.000000 4.322068 3.596275 4.199541 6.052118 5.340939 5.424220 4.414224 4.115679 2.816861 7.169531 7.799020 7.850884 6.906545 6.804860 7.511403 7.466503 6.276997 3.909634 3.476430 3.427333 1.087116 1.778892 4.213892 3.534382 4.441821 4.962010 0.000000 5.364175 4.350964 4.241110 6.366196 5.257496 6.147576 5.855836 3.617197 3.907906 7.292098 7.684315 8.179735 6.927959 7.233900 8.124612 7.634049 6.848155 5.152903 5.231877 5.324075 1.500031 2.154658 5.015244 4.549677 6.234551 6.182674 2.158315 0.000000 6.513952 5.457293 5.447325 7.653731 6.545655 7.412081 6.895189 4.727879 4.717753 8.644695 9.019943 9.524493 8.312321 8.413048 9.309471 8.801858 7.922737 5.321252 5.538744 5.422424 2.507996 3.388492 5.550494 4.492029 6.613787 6.252697 2.691035 1.392591 0.000000 5.728936 4.761725 4.274589 6.250293 5.016237 6.231059 6.394951 3.548122 4.705948 6.942594 7.213243 7.909333 6.473060 7.253064 8.184523 7.520745 7.049166 6.272677 6.391469 6.595959 2.509334 2.653866 5.815153 5.739869 7.334026 7.301195 3.367163 1.391524 2.404191 0.000000 7.743925 6.651785 6.445618 8.661107 7.447401 8.540870 8.198098 5.573669 5.999592 9.547712 9.824171 10.487426 9.163153 9.451281 10.396404 9.735698 9.014195 6.537708 6.877789 6.743173 3.784882 4.545001 6.708050 5.639697 7.958619 7.409458 4.054530 2.411264 1.387131 2.776826 0.000000 6.593260 5.573071 5.800555 7.994982 6.998157 7.637282 6.825444 5.189688 4.592786 9.099806 9.541034 9.915011 8.833789 8.647248 9.493119 9.111928 8.050208 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2.376456 4.133480 3.001587 4.835344 5.582793 5.744494 6.957726 5.278138 7.089742 5.579495 7.614185 7.653311 7.864949 8.695168 3.175891 1.013472 0.000000 3.706828 2.335439 2.012190 4.360655 3.259425 4.451284 4.530740 1.332102 2.095843 5.553425 5.846236 6.423351 5.557543 4.873596 5.835456 5.203495 4.367740 3.829928 4.200532 4.824243 2.083152 2.355477 2.860375 3.667370 4.976094 4.797020 2.966541 2.668430 3.641428 3.073937 4.655205 3.954157 4.227296 2.975425 4.896995 5.533261 4.882776 5.893241 1.106362 3.248423 3.858079 0.000000 0.3443731 0.1780629 0.1370619 1 -1450.20420730 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.62D-14 1.00D-09 XBig12= 1.40D+02 3.73D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.62D-14 1.00D-09 XBig12= 1.22D+01 4.23D-01. 126 vectors produced by pass 2 Test12= 6.62D-14 1.00D-09 XBig12= 2.49D-01 4.64D-02. 126 vectors produced by pass 3 Test12= 6.62D-14 1.00D-09 XBig12= 3.10D-03 4.74D-03. 126 vectors produced by pass 4 Test12= 6.62D-14 1.00D-09 XBig12= 3.02D-05 5.93D-04. 126 vectors produced by pass 5 Test12= 6.62D-14 1.00D-09 XBig12= 2.86D-07 4.43D-05. 112 vectors produced by pass 6 Test12= 6.62D-14 1.00D-09 XBig12= 1.64D-09 2.55D-06. 28 vectors produced by pass 7 Test12= 6.62D-14 1.00D-09 XBig12= 7.35D-12 1.26D-07. 3 vectors produced by pass 8 Test12= 6.62D-14 1.00D-09 XBig12= 3.43D-14 9.48D-09. 3 vectors produced by pass 9 Test12= 6.62D-14 1.00D-09 XBig12= 2.54D-15 3.31D-09. 3 vectors produced by pass 10 Test12= 6.62D-14 1.00D-09 XBig12= 1.09D-14 7.92D-09. 3 vectors produced by pass 11 Test12= 6.62D-14 1.00D-09 XBig12= 1.01D-14 6.91D-09. 3 vectors produced by pass 12 Test12= 6.62D-14 1.00D-09 XBig12= 7.79D-15 6.81D-09. 2 vectors produced by pass 13 Test12= 6.62D-14 1.00D-09 XBig12= 3.58D-15 5.91D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 913 with 129 vectors. Isotropic polarizability for W= 0.000000 300.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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5.21258 5.22279 5.24426 5.28059 5.28712 5.29795 5.30544 5.32270 5.33931 5.36626 5.37400 5.40666 5.43048 5.45762 5.47561 5.49824 5.50628 5.56585 5.57561 5.59767 5.60784 5.61850 5.69584 5.69983 5.72488 5.80180 5.84193 5.85597 5.87047 5.89319 5.93668 5.94715 5.95324 6.01579 6.03562 6.05414 6.15799 6.20291 6.22900 6.30897 6.32108 6.37182 6.40065 6.41473 6.47967 6.59528 6.64792 6.72129 6.72838 6.74086 6.77523 6.79876 6.81825 6.84457 6.85693 6.88072 6.91177 6.95121 6.98705 7.02043 7.07595 7.10378 7.14731 7.21871 7.27319 7.30169 7.32307 7.40565 7.46071 7.51407 9.06898 9.45700 9.55462 19.83225 22.11782 22.43577 22.49158 22.55870 22.58084 22.63927 22.71711 22.74710 22.80095 22.82618 22.84116 22.92551 23.01012 23.33173 23.39063 23.72123 32.67908 44.10918 44.22237 44.45003 44.55382 44.59255 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 C C C C O O O O C C H H H C H H H C C H C H S H H H H C C C C H C H C H H H O N H H 0.402443 -0.420308 0.440723 0.223164 -0.253575 -0.262745 -0.457034 -0.479049 0.208686 -0.401739 0.163057 0.164013 0.160788 -0.444410 0.174599 0.172644 0.173289 -0.293013 -0.127074 0.154625 -0.299009 0.214608 -0.027532 0.170574 0.159261 0.188122 0.186045 0.144291 -0.202243 -0.195964 -0.157589 0.168269 -0.155645 0.173756 -0.163389 0.167088 0.167837 0.167892 -0.269042 -0.418219 0.283718 0.398087 -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 23 28 29 30 31 33 35 39 40 C C C C O O O O C C C C C C S C C C C C C O N 0.402443 -0.420308 0.440723 0.223164 -0.253575 -0.262745 -0.457034 -0.479049 0.208686 0.086119 0.076121 0.065682 0.186812 0.101644 -0.027532 0.144291 -0.033973 -0.022208 0.009499 0.012192 0.004503 0.129045 -0.134501 0.00000 246.189 23.359 326.558 -3.595 1.846 330.063 244.242 28.261 297.732 -4.508 4.937 294.123 -390.2422 -4.7732 -0.0004 -0.0003 0.0008 1.8444 5.5134 15.6112 26.0362 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -390.2419 15.3698 26.0035 45.4956 54.7720 69.5873 85.6853 110.3674 123.9284 143.0830 156.5331 183.2093 215.9946 222.3983 243.5091 254.8641 281.6116 292.8059 313.7873 341.3071 344.6992 377.1005 387.6219 396.0912 415.7019 431.1886 470.1038 506.2555 518.4706 527.4106 531.9403 542.4880 586.3797 610.2470 632.4039 655.1986 667.5563 684.8009 714.6822 722.5205 743.3478 765.0303 787.0689 821.9517 854.8229 878.0130 880.2636 908.4539 931.3756 955.7684 956.9207 959.7814 972.2786 977.1841 1013.3875 1014.2366 1022.0304 1022.8768 1030.9897 1037.2173 1042.7276 1060.9431 1064.3811 1078.0114 1101.2200 1118.6438 1167.2939 1173.7480 1201.5472 1204.7724 1215.2394 1227.4667 1249.8163 1251.9663 1272.2945 1285.0460 1304.8425 1317.1462 1330.0862 1362.8305 1372.4178 1391.0369 1411.8583 1413.6699 1422.1979 1468.4830 1471.3461 1472.7587 1482.7872 1488.8485 1491.3453 1498.5985 1500.7062 1511.0133 1515.7906 1533.5782 1543.7629 1628.3588 1658.1403 1677.4317 1733.2981 1854.9269 3068.2925 3080.2760 3084.1180 3089.5628 3108.6061 3128.1251 3165.4731 3166.6904 3169.9111 3175.4093 3178.2700 3183.0256 3196.3760 3198.1366 3210.6092 3219.4173 3229.6755 3534.1282 3.5499 4.7062 3.9724 6.1016 4.2827 5.7141 3.4809 4.4131 5.3718 6.0708 4.3456 6.9608 1.0234 2.8167 2.8848 1.5561 2.5993 3.0583 4.9484 2.2422 3.1240 5.5587 5.5507 5.4244 2.8709 3.9083 5.0295 3.0702 4.1944 4.8419 8.9711 4.5316 3.8105 4.9645 6.2947 3.1895 5.2129 4.8511 3.7996 1.6295 2.9441 10.6199 2.1842 8.2135 3.4484 2.3233 1.2488 4.1830 2.9018 1.5448 2.2499 1.6340 2.6755 1.6276 1.3894 3.2318 5.2970 1.4321 1.5483 1.3506 2.5361 2.1976 4.5506 2.4312 2.4155 1.4755 1.7292 1.1371 1.1224 2.7464 1.3213 2.3250 2.8276 2.5489 1.5455 2.3184 1.5445 2.6193 3.3527 1.2781 2.0929 2.7269 1.4385 1.4477 1.3354 1.1113 1.0418 1.1190 1.4950 1.1026 1.5428 2.2882 1.2928 1.1667 1.1693 1.4919 2.4158 2.2890 6.0358 6.0397 9.0152 1.3419 1.0633 1.0646 1.0347 1.0350 1.0648 1.0994 1.1010 1.1037 1.1040 1.1045 1.1037 1.1058 1.0888 1.0889 1.0900 1.0943 1.0984 1.0769 0.3185 0.0007 0.0016 0.0074 0.0076 0.0163 0.0151 0.0317 0.0486 0.0732 0.0627 0.1377 0.0281 0.0821 0.1008 0.0596 0.1215 0.1545 0.2871 0.1539 0.2187 0.4657 0.4914 0.5014 0.2923 0.4281 0.6549 0.4636 0.6643 0.7935 1.4956 0.7857 0.7720 1.0893 1.4832 0.8067 1.3687 1.3404 1.1435 0.5012 0.9585 3.6621 0.7972 3.2694 1.4846 1.0553 0.5701 2.0340 1.4831 0.8314 1.2138 0.8868 1.4902 0.9157 0.8407 1.9587 3.2599 0.8828 0.9697 0.8561 1.6247 1.4574 3.0375 1.6646 1.7258 1.0878 1.3882 0.9230 0.9547 2.3487 1.1497 2.0639 2.6023 2.3539 1.4740 2.2556 1.5494 2.6773 3.4946 1.3986 2.3226 3.1088 1.6895 1.7046 1.5914 1.4120 1.3288 1.4300 1.9367 1.4401 2.0218 3.0277 1.7155 1.5695 1.5829 2.0672 3.3922 3.5760 9.7775 10.0128 15.9578 2.7203 5.8980 5.9515 5.7986 5.8208 6.0626 6.3382 6.5001 6.5209 6.5360 6.5619 6.5685 6.6012 6.5541 6.5619 6.6197 6.6827 6.7507 7.9249 710.6290 0.0733 0.4271 2.3299 4.8224 1.2905 3.0197 2.6425 4.4006 3.9100 4.2812 11.2181 0.1150 1.1721 11.2010 8.0542 47.3808 28.8767 5.9934 6.6883 12.3440 21.0078 21.2160 6.7658 2.1857 86.6510 235.2809 38.2634 7.3518 4.2130 43.8830 37.3771 91.5776 40.3131 0.3664 101.2047 29.9397 170.6251 31.3861 65.7369 82.8824 24.0392 53.3084 128.4257 72.7442 30.6941 0.1313 70.4890 65.1911 15.9704 43.7885 7.4209 37.1036 360.8017 3.2833 245.4189 5.6944 1.2588 33.5438 17.1832 63.3048 72.8506 131.3131 1466.4192 46.6806 67.3877 42.8307 2.2550 0.5964 90.4940 7.2577 38.6818 162.7469 87.3030 292.4535 13.6603 93.4636 45.6415 20.9031 9.1181 151.0216 190.3015 110.5279 112.3818 32.8330 12.4681 0.6010 51.2972 333.9610 39.4824 460.8522 8.9010 196.3463 6.1797 39.2478 223.7695 13.0541 703.4556 0.3814 0.3364 1106.6847 967.9494 58.8840 20.3934 5.3949 4.9520 7.6957 27.3714 5.2042 11.9906 2.4484 13.1378 12.5918 2.1363 5.4363 4.5504 2.8234 19.7929 12.2202 335.8891 0.01 -0.02 0.00 -0.00 0.01 -0.01 -0.08 -0.04 0.03 0.01 -0.00 0.00 0.03 0.01 -0.03 0.01 0.01 -0.01 0.01 -0.00 0.01 -0.07 -0.02 -0.10 -0.02 0.26 -0.19 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.00 0.01 0.00 0.01 0.00 0.02 0.00 0.04 -0.05 -0.02 0.02 -0.05 0.03 -0.06 -0.01 -0.01 -0.00 -0.00 0.01 0.02 -0.01 -0.01 0.02 0.04 0.04 0.00 -0.01 0.02 0.02 -0.03 0.01 0.05 -0.04 0.02 0.02 -0.02 0.02 0.02 -0.02 0.01 -0.00 -0.01 0.01 0.02 -0.02 0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.02 -0.02 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.00 0.01 -0.09 0.19 -0.06 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