Gaussian 16 GINC-DIZZY GMALLOCI ceftibuten opt 6-31G** ES64L-G16RevA.03 16-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 39 39 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 396.31369999999976 -2 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;9;10;11;12;3;4;5;6;7;8;1;2;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5645,1.2601,-2.2732;5.2661,2.0499,-.1222;-2.0387,.3123,2.2809;-4.6933,.2563,1.783;1.1045,.4494,2.2603;-5.5012,-1.1659,.1846;-.9795,-3.5322,-.3621;.3506,-2.2539,-1.6849;-2.7078,.9677,.1211;.3448,.8061,.0974;4.6555,-.4587,-.2496;6.8702,.0704,-.8863;-1.8818,1.9124,-.6122;-.8098,1.6479,.4608;-1.9222,.8645,1.2123;-3.8758,.4823,-.3556;-3.3365,1.1934,-2.7288;-4.2123,.5966,-1.6524;1.2055,.2787,1.0473;-4.7817,-.2466,.5334;2.3571,-.4984,.4771;3.56,.2352,.1876;2.2068,-1.8325,.3539;.9652,-2.6252,.6482;3.676,1.5874,.3239;5.627,.4042,-.4478;.1158,-2.7613,-.5969;.5596,.5763,-.8624;7.1051,-.8983,-1.0491;7.5587,.7912,-1.0491;-2.1966,2.9528,-.6934;-.1993,2.4545,.8668;-3.7281,2.2076,-2.8078;-3.4723,.4912,-3.5513;-5.2109,.1992,-1.8339;3.1305,-2.2908,.0005;1.2961,-3.6295,.9127;.3856,-2.0373,1.3599;2.792,2.1209,.6732; g16 Output=mol.log NProcShared=8 Mem=4Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-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 ceftibuten opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 17 17 17 18 19 21 21 22 23 23 24 24 24 25 13 17 25 26 15 20 19 20 27 27 13 15 16 14 19 28 22 26 26 29 30 14 31 15 32 18 20 18 33 34 35 21 22 23 25 24 36 27 37 38 39 1.8125 1.8308 1.715 1.716 1.2085 1.3499 1.2291 1.2184 1.3598 1.2232 1.4534 1.3485 1.3517 1.4744 1.3861 1.01 1.3685 1.3144 1.3599 1.01 1.01 1.5396 1.09 1.5543 1.09 1.3446 1.4636 1.5106 1.09 1.09 1.09 1.5017 1.4384 1.3482 1.364 1.5022 1.09 1.5134 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 13 25 13 13 15 14 14 19 22 26 26 29 1 1 1 9 9 14 10 10 10 13 13 15 3 3 9 9 9 18 1 1 1 18 18 33 16 16 17 5 5 10 4 4 6 19 19 22 11 11 21 21 21 24 23 23 23 27 27 37 2 2 22 2 2 11 7 7 8 1 2 9 9 9 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 17 17 17 13 13 13 26 26 25 25 15 15 15 16 16 16 13 13 16 16 13 13 15 15 19 19 19 28 28 28 14 14 28 28 26 26 22 22 29 29 30 30 1 1 1 9 9 9 31 31 31 10 10 13 13 32 32 9 9 20 20 9 9 18 18 1 1 33 33 34 34 5 5 10 10 19 19 23 23 19 19 22 22 11 11 21 21 21 21 21 36 36 36 23 23 37 37 38 38 1 1 1 1 1 1 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 13 13 17 17 17 25 25 26 26 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 19 19 19 19 22 22 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 27 27 27 27 27 27 9 14 31 18 33 34 22 39 11 12 1 14 31 1 14 31 3 14 3 14 18 20 18 20 13 15 32 13 15 32 5 21 5 21 21 25 2 12 2 11 2 11 10 15 32 10 15 32 10 15 32 3 9 3 9 3 9 17 35 17 35 4 6 4 6 16 35 16 35 16 35 22 23 22 23 11 25 11 25 24 36 24 36 2 39 2 39 27 37 38 27 37 38 7 8 7 8 7 8 59.9608 155.5278 -72.3018 -45.5341 67.8246 -158.8929 0.005 -179.9952 -0.0008 179.9723 127.4963 10.1625 -106.0808 -52.6102 -169.944 73.8127 173.902 -10.0431 -5.9603 170.0945 15.3075 -167.7229 -164.8555 12.1141 -166.0371 -68.2432 64.563 13.9629 111.7568 -115.437 -0.0087 -177.2793 179.9913 2.7207 -179.9501 0.008 -0.0037 -179.9752 177.7717 -2.2574 -2.2283 177.7425 -4.3757 -118.2997 110.9866 105.1655 -8.7584 -139.4721 -133.9373 112.1388 -18.5749 66.4704 -109.3955 -174.7094 9.4248 -48.1468 135.9873 3.3118 -176.6881 -173.708 6.2921 32.9402 -147.0765 -149.9857 29.9977 19.1812 -160.8189 -98.4486 81.5513 136.8111 -43.189 -87.4029 88.7533 89.9962 -93.8476 175.7623 -4.1931 -0.0523 179.9924 4.2018 -175.7982 179.9982 -0.0017 -0.0086 179.9915 179.947 -0.0529 91.3638 -153.1758 -24.0962 -88.6362 26.8241 155.9038 177.0045 -3.2986 61.7088 -118.5942 -67.7 111.997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 39 1.00e+00 60 F Berny optimization. local minimum Step number 42 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00317 0.00360 0.00523 0.00703 0.00985 0.01043 0.01173 0.01261 0.01318 0.01484 0.01505 0.01682 0.01799 0.01864 0.01951 0.02105 0.02164 0.02246 0.02316 0.02444 0.02484 0.02995 0.03528 0.03799 0.04014 0.04916 0.04959 0.05233 0.05967 0.06435 0.06817 0.07172 0.07379 0.07583 0.07959 0.09247 0.09757 0.10354 0.11431 0.12029 0.12347 0.12697 0.13292 0.14790 0.15605 0.15887 0.15934 0.16045 0.16688 0.17851 0.20848 0.21193 0.21292 0.22471 0.22728 0.23297 0.23737 0.23768 0.24498 0.24759 0.24809 0.24884 0.25072 0.25368 0.25596 0.25967 0.26631 0.27624 0.28347 0.28537 0.29336 0.30068 0.30986 0.31571 0.32732 0.33203 0.33675 0.34422 0.34713 0.34807 0.34810 0.34813 0.34817 0.34836 0.34925 0.35042 0.35227 0.36749 0.36899 0.38443 0.41245 0.43539 0.45963 0.47273 0.49191 0.49897 0.50173 0.51306 0.52350 0.54027 0.54691 0.55161 0.56417 0.60928 0.62811 0.90239 0.92653 0.94941 1.00540 1.20742 -1.21011861e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 3.47110 3.49603 3.30335 3.35286 2.29033 2.37337 2.34290 2.37678 2.35406 2.40540 2.76238 2.62207 2.66450 2.70410 2.57232 1.98811 2.63433 2.45867 2.59164 1.91330 1.91023 2.95818 2.06531 2.93320 2.06498 2.54215 2.91720 2.84185 2.07262 2.06882 2.05235 2.84865 2.79322 2.55752 2.58587 2.82883 2.05548 2.97481 2.06544 2.06907 2.03598 1.64915 1.53924 1.65540 2.17765 2.36833 2.10230 2.08163 2.08630 1.94687 1.98497 2.04218 1.97859 1.94802 2.04349 1.90688 1.53980 1.97237 2.02852 2.10983 2.03387 1.89944 1.47706 1.93728 1.97809 2.33871 2.34696 1.59655 2.07523 2.07513 2.12871 2.00621 1.89794 1.83190 1.93701 1.92257 1.86005 2.23087 2.01763 2.03465 2.14592 2.12583 2.01130 2.24642 2.01946 2.01675 2.03598 2.14755 2.09902 2.07210 2.00775 2.20306 2.25506 2.01486 2.01314 1.95185 1.91208 1.94812 1.88415 1.87025 1.89527 1.93058 2.11430 2.23802 2.00032 2.11003 2.17092 2.21819 2.05578 2.00919 0.95421 2.69092 -1.23993 -0.74519 1.43810 -2.86010 0.00483 3.12284 -0.00395 -3.08185 1.94407 -0.12472 -2.18160 -0.82992 -2.89871 1.32760 -2.97221 0.12577 -0.26699 2.83099 0.23009 -2.81612 -2.37319 0.86377 2.08038 -2.45436 -0.19160 -1.23419 0.51426 2.77702 -0.12045 3.03841 -3.08860 0.07025 3.11973 0.00207 0.00189 3.07725 -2.87801 0.33376 -0.51728 2.69449 0.18754 -1.86866 2.44300 2.16772 0.11152 -1.86000 -2.11050 2.11649 0.14496 0.85153 -2.24609 2.98013 -0.11750 -1.37317 1.81239 0.04337 -3.08917 3.08653 -0.04601 0.25750 -2.91672 -2.78566 0.32330 0.33820 -2.81252 -1.82455 1.30791 2.40286 -0.74786 -0.78776 2.31569 2.33679 -0.84295 -3.07027 0.04444 0.10834 -3.06013 0.03958 -3.11955 -3.14148 -0.01743 -0.00501 -3.12091 -3.12059 0.04669 1.65900 -2.53592 -0.43611 -1.46507 0.62320 2.72301 2.05318 -1.09601 -0.05144 3.08256 -2.08987 1.04413 -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 -0.00000 0.00000 0.00000 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1.53924 1.65540 2.17765 2.36833 2.10230 2.08163 2.08630 1.94687 1.98497 2.04218 1.97859 1.94802 2.04348 1.90688 1.53980 1.97237 2.02852 2.10983 2.03386 1.89944 1.47706 1.93728 1.97809 2.33871 2.34696 1.59655 2.07523 2.07513 2.12871 2.00621 1.89794 1.83190 1.93701 1.92257 1.86005 2.23087 2.01763 2.03465 2.14592 2.12583 2.01130 2.24642 2.01946 2.01675 2.03598 2.14755 2.09902 2.07210 2.00775 2.20306 2.25506 2.01486 2.01314 1.95185 1.91208 1.94812 1.88415 1.87025 1.89527 1.93058 2.11430 2.23802 2.00032 2.11003 2.17092 2.21819 2.05578 2.00919 0.95420 2.69092 -1.23993 -0.74519 1.43810 -2.86010 0.00484 3.12285 -0.00396 -3.08185 1.94408 -0.12471 -2.18159 -0.82992 -2.89871 1.32760 -2.97221 0.12576 -0.26698 2.83099 0.23009 -2.81612 -2.37320 0.86377 2.08038 -2.45436 -0.19160 -1.23419 0.51426 2.77701 -0.12045 3.03841 -3.08860 0.07025 3.11973 0.00207 0.00190 3.07725 -2.87801 0.33376 -0.51728 2.69450 0.18753 -1.86867 2.44299 2.16771 0.11152 -1.86001 -2.11051 2.11648 0.14496 0.85154 -2.24609 2.98013 -0.11749 -1.37317 1.81239 0.04337 -3.08916 3.08653 -0.04601 0.25749 -2.91672 -2.78567 0.32330 0.33820 -2.81253 -1.82455 1.30790 2.40286 -0.74787 -0.78776 2.31569 2.33679 -0.84294 -3.07026 0.04445 0.10835 -3.06012 0.03959 -3.11955 -3.14148 -0.01743 -0.00502 -3.12092 -3.12060 0.04669 1.65900 -2.53592 -0.43611 -1.46507 0.62320 2.72301 2.05316 -1.09603 -0.05145 3.08254 -2.08988 1.04411 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000052 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.702100e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 17 17 17 18 19 21 21 22 23 23 24 24 24 25 13 17 25 26 15 20 19 20 27 27 13 15 16 14 19 28 22 26 26 29 30 14 31 15 32 18 20 18 33 34 35 21 22 23 25 24 36 27 37 38 39 1.8368 1.85 1.7481 1.7743 1.212 1.2559 1.2398 1.2577 1.2457 1.2729 1.4618 1.3875 1.41 1.4309 1.3612 1.0521 1.394 1.3011 1.3714 1.0125 1.0109 1.5654 1.0929 1.5522 1.0927 1.3452 1.5437 1.5038 1.0968 1.0948 1.0861 1.5074 1.4781 1.3534 1.3684 1.497 1.0877 1.5742 1.093 1.0949 1.0774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 25 13 13 15 14 14 19 22 26 26 29 1 1 1 9 9 14 10 10 10 13 13 15 3 3 9 9 9 18 1 1 1 18 18 33 16 16 17 5 5 10 4 4 6 19 19 22 11 11 21 21 21 24 23 23 23 27 27 37 2 2 22 2 2 11 7 7 8 1 2 9 9 9 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 17 26 15 16 16 19 28 28 26 29 30 30 9 14 31 14 31 31 13 15 32 15 32 32 9 14 14 18 20 20 18 33 34 33 34 34 17 35 35 10 21 21 6 16 16 22 23 23 21 25 25 24 36 36 27 37 38 37 38 38 22 39 39 11 12 12 8 24 24 94.4895 88.1921 94.8476 124.77 135.6952 120.4531 119.2688 119.5363 111.5473 113.7305 117.0082 113.3646 111.6134 117.0831 109.2559 88.224 113.0084 116.2257 120.8843 116.5319 108.8302 84.6292 110.9981 113.3361 133.9985 134.4709 91.4758 118.9019 118.8962 121.9663 114.9473 108.7442 104.9603 110.9824 110.1553 106.5728 127.8194 115.6018 116.5769 122.952 121.8013 115.239 128.7106 115.7066 115.5511 116.6529 123.0457 120.2653 118.7227 115.0354 126.2258 129.2054 115.443 115.3447 111.8327 109.5539 111.6192 107.9536 107.1574 108.591 110.6143 121.1404 128.2291 114.61 120.8958 124.3843 127.0928 117.7875 115.1181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 13 13 13 26 26 25 25 15 15 15 16 16 16 13 13 16 16 13 13 15 15 19 19 19 28 28 28 14 14 28 28 26 26 22 22 29 29 30 30 1 1 1 9 9 9 31 31 31 10 10 13 13 32 32 9 9 20 20 9 9 18 18 1 1 33 33 34 34 5 5 10 10 19 19 23 23 19 19 22 22 11 11 21 21 21 21 21 36 36 36 23 23 37 37 38 1 1 1 1 1 1 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 13 13 13 17 17 17 25 25 26 26 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 19 19 19 19 22 22 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 27 27 27 27 27 9 14 31 18 33 34 22 39 11 12 1 14 31 1 14 31 3 14 3 14 18 20 18 20 13 15 32 13 15 32 5 21 5 21 21 25 2 12 2 11 2 11 10 15 32 10 15 32 10 15 32 3 9 3 9 3 9 17 35 17 35 4 6 4 6 16 35 16 35 16 35 22 23 22 23 11 25 11 25 24 36 24 36 2 39 2 39 27 37 38 27 37 38 7 8 7 8 7 54.672 154.1783 -71.0425 -42.6962 82.3969 -163.8716 0.2768 178.9258 -0.2263 -176.5767 111.387 -7.146 -124.9964 -47.5508 -166.0838 76.0658 -170.2951 7.2061 -15.2974 162.2039 13.1834 -161.352 -135.974 49.4906 119.1968 -140.6244 -10.9778 -70.7141 29.4647 159.1113 -6.9012 174.0879 -176.9639 4.0252 178.7475 0.1184 0.1085 176.3135 -164.8981 19.1231 -29.6382 154.383 10.745 -107.0665 139.9736 124.2014 6.3899 -106.57 -120.9228 121.2658 8.3058 48.7893 -128.6918 170.7487 -6.7323 -78.6769 103.842 2.4849 -176.9961 176.8449 -2.6361 14.7536 -167.1158 -159.6067 18.5239 19.3776 -161.1457 -104.5391 74.9375 137.674 -42.8493 -45.1351 132.6794 133.8883 -48.2972 -175.9138 2.5464 6.2072 -175.3326 2.268 -178.737 -179.9935 -0.9986 -0.2872 -178.8151 -178.7968 2.6752 95.0534 -145.2976 -24.9872 -83.9423 35.7066 156.017 117.6385 -62.797 -2.9471 176.6175 -119.7405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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5.496508 5.217019 5.378416 4.414597 7.308654 7.773457 9.107338 4.685926 6.244548 5.417967 0.000000 0.3221810 0.0818973 0.0742848 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 16 16 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004242364 0.000497898 -0.017074484 0.002880125 0.035823217 0.003885526 0.010240320 -0.001066013 0.002029926 -0.015403920 -0.025288507 -0.060772197 -0.007673862 0.005812635 0.002372112 -0.023003474 -0.028317081 -0.024658196 0.058837243 0.039046643 -0.006890534 0.021587202 0.021750148 -0.022972676 -0.009792301 0.029656768 -0.009593079 0.006262948 -0.025050779 0.007625770 0.018134218 0.006169881 -0.004921596 0.000096158 0.002977863 0.000384918 0.022440232 -0.016442775 -0.000968143 0.046750756 0.004620405 0.008127897 0.016837411 -0.001375159 0.018959365 -0.023421890 -0.018118694 -0.032666342 -0.023066354 -0.008668551 0.023944348 0.007932829 -0.002287373 0.013036681 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O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.071128 0.210124 -0.509032 -0.709252 -0.559856 -0.606557 -0.755045 -0.601462 -0.460438 -0.535453 -0.544039 -0.644304 -0.102550 -0.025300 0.590683 0.296378 -0.375862 -0.154094 0.460946 0.434946 0.006402 0.304600 -0.091950 -0.302516 -0.360228 0.317852 0.500078 0.296930 0.305446 0.308526 0.183562 0.140886 0.168324 0.169890 0.106726 0.089371 0.116932 0.120825 0.137381 -2.00000 -19.06796 -19.05598 -19.05526 -14.37007 -14.35735 -14.34321 -14.32084 -10.29223 -10.28591 -10.28375 -10.25692 -10.25220 -10.24731 -10.23372 -10.22290 -10.21939 -10.20983 -10.20223 -10.19507 -10.19127 -10.18253 -10.17119 -7.96825 -7.93512 -5.93240 -5.92887 -5.92474 -5.89985 -5.89704 -5.88974 -1.04505 -1.02511 -1.00267 -0.99116 -0.97542 -0.97166 -0.91917 -0.90582 -0.90216 -0.90182 -0.81214 -0.80301 -0.78920 -0.78285 -0.73471 -0.70738 -0.68316 -0.67300 -0.63023 -0.60249 -0.58757 -0.58345 -0.57493 -0.54750 -0.53734 -0.51817 -0.49439 -0.49281 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0.64490 0.65261 0.65542 0.66197 0.67040 0.67430 0.68371 0.68985 0.69239 0.70019 0.70184 0.70980 0.71518 0.72008 0.73070 0.74437 0.74629 0.75598 0.76657 0.76856 0.77836 0.78520 0.79487 0.80037 0.81286 0.81588 0.82546 0.82863 0.83421 0.83700 0.84331 0.84735 0.85834 0.86305 0.87048 0.87718 0.87775 0.88663 0.89125 0.89802 0.90233 0.90531 0.90976 0.91657 0.92616 0.93290 0.94020 0.94508 0.95304 0.97094 0.97492 0.98142 0.98839 0.99510 0.99812 1.00071 1.01229 1.01623 1.02003 1.02501 1.03179 1.04324 1.05251 1.06797 1.07034 1.07874 1.09038 1.09670 1.11114 1.11942 1.12573 1.13785 1.14101 1.15134 1.16564 1.17243 1.17715 1.19269 1.21102 1.21959 1.23595 1.25674 1.25753 1.28515 1.30607 1.31517 1.31950 1.33270 1.34737 1.36364 1.37602 1.38312 1.39506 1.39750 1.40785 1.41648 1.44657 1.44909 1.45061 1.46841 1.49318 1.49837 1.50468 1.51749 1.53123 1.54848 1.58231 1.58622 1.58741 1.61993 1.62484 1.63196 1.64459 1.65521 1.66471 1.67409 1.68702 1.69711 1.69948 1.71083 1.72001 1.72668 1.73778 1.75853 1.77176 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3.25785 3.26250 3.30786 3.31069 3.32537 3.35455 3.42864 3.44099 3.45732 3.48426 3.50009 3.51215 3.54024 3.60297 3.88892 3.94773 3.95598 4.00478 4.03465 4.08164 4.08603 4.15146 4.17774 4.19859 4.21735 4.22211 4.24196 4.27079 4.31905 4.35403 4.41236 4.42111 4.43157 4.44443 4.49490 4.55205 4.60811 4.67494 4.69278 4.77767 4.97576 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 S S O O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.047744 0.188011 -0.520726 -0.648523 -0.586832 -0.655062 -0.619366 -0.630472 -0.493523 -0.539909 -0.526379 -0.629297 -0.066152 -0.052865 0.570189 0.217124 -0.375051 -0.131282 0.504055 0.486982 0.021914 0.278495 -0.116210 -0.302146 -0.358153 0.281652 0.524237 0.335416 0.298170 0.302959 0.154966 0.154773 0.158444 0.156373 0.108036 0.110022 0.095064 0.110470 0.146849 -2.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 25.3061 13.5415 -5.3290 29.1919 -310.5000 -218.6975 -181.0301 -17.0193 1.0948 -11.3669 -73.7575 18.0451 55.7124 -17.0193 1.0948 -11.3669 1137.0475 138.3870 49.9545 -51.0288 17.0389 -204.1939 22.4419 -18.3460 47.9060 -0.0402 -18542.5611 -3626.1171 -1468.7977 -445.7983 -730.1374 -30.4377 153.4182 32.7990 231.0138 -2775.4490 -2560.7543 -742.8772 20.5774 -3.1896 -98.3343 0 -2045.8524387 6.343E-9 2.48E-6 -54.8368806,13.4160583,41.4208223,-12.6534194,0.8139532,-8.4510342 C01 [X(C15H12N4O6S2)] 10.4585085 5.7856357 -2.763474 -0.000001005 -0.000003909 -0.000001450 -0.000001391 0.000002371 -0.000004102 0.000000947 0.000000827 0.000002328 0.000000332 -0.000000984 0.000000697 -0.000000476 0.000003502 -0.000002799 -0.000000143 -0.000004657 0.000001724 0.000002683 0.000000074 0.000006672 0.000001193 -0.000001219 0.000003506 -0.000000109 -0.000002247 -0.000000444 0.000000600 0.000000880 -0.000000144 0.000000568 0.000002299 -0.000000489 0.000000404 0.000002266 -0.000001897 -0.000001097 -0.000000946 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396.31369999999976 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;9;10;11;12;3;4;5;6;7;8;1;2;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5521,1.3016,-2.0603;5.5076,2.1684,-.5875;-2.5368,-1.0318,1.6114;-5.455,.1233,1.456;1.4633,1.6235,1.6139;-6.5058,-.2348,-.5195;.5664,-4.2991,-.3334;-.0247,-2.1861,-.8538;-3.0823,.7826,.1483;.1362,.2146,.3974;4.818,-.3263,-.3343;7.029,-.0507,-1.1246;-1.9579,1.605,-.2948;-1.0715,.883,.7746;-2.3205,-.0124,.9926;-4.2963,.6351,-.5535;-3.2653,1.6506,-2.6648;-4.366,1.0587,-1.8284;1.3331,.6109,.9104;-5.5362,.1117,.2027;2.5089,-.2586,.5444;3.734,.4369,.0968;2.491,-1.6076,.652;1.3742,-2.5079,1.0799;3.9165,1.7914,.0304;5.8081,.4248,-.7195;.5682,-3.0667,-.1515;.0786,-.68,-.1532;7.0172,-1.0266,-1.394;7.5629,.5326,-1.7543;-2.1244,2.6743,-.1418;-.86,1.5439,1.6187;-3.3891,2.7357,-2.766;-3.2973,1.2369,-3.6779;-5.3393,.9659,-2.3012;3.4144,-2.1108,.3742;1.7815,-3.3596,1.6305;.6591,-1.9856,1.7238;3.2329,2.5713,.3223; Gaussian 16 GINC-DIZZY GMALLOCI ceftibuten opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.31369999999976 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;9;10;11;12;3;4;5;6;7;8;1;2;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5521,1.3016,-2.0603;5.5076,2.1684,-.5875;-2.5368,-1.0318,1.6114;-5.455,.1233,1.456;1.4633,1.6235,1.6139;-6.5058,-.2348,-.5195;.5664,-4.2991,-.3334;-.0247,-2.1861,-.8538;-3.0823,.7826,.1483;.1362,.2146,.3974;4.818,-.3263,-.3343;7.029,-.0507,-1.1246;-1.9579,1.605,-.2948;-1.0715,.883,.7746;-2.3205,-.0124,.9926;-4.2963,.6351,-.5535;-3.2653,1.6506,-2.6648;-4.366,1.0587,-1.8284;1.3331,.6109,.9104;-5.5362,.1117,.2027;2.5089,-.2586,.5444;3.734,.4369,.0968;2.491,-1.6076,.652;1.3742,-2.5079,1.0799;3.9165,1.7914,.0304;5.8081,.4248,-.7195;.5682,-3.0667,-.1515;.0786,-.68,-.1532;7.0172,-1.0266,-1.394;7.5629,.5326,-1.7543;-2.1244,2.6743,-.1418;-.86,1.5439,1.6187;-3.3891,2.7357,-2.766;-3.2973,1.2369,-3.6779;-5.3393,.9659,-2.3012;3.4144,-2.1108,.3742;1.7815,-3.3596,1.6305;.6591,-1.9856,1.7238;3.2329,2.5713,.3223; ceftibuten opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -2 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 17 17 17 18 19 21 21 22 23 23 24 24 24 25 13 17 25 26 15 20 19 20 27 27 13 15 16 14 19 28 22 26 26 29 30 14 31 15 32 18 20 18 33 34 35 21 22 23 25 24 36 27 37 38 39 1.8368 1.85 1.7481 1.7743 1.212 1.2559 1.2398 1.2577 1.2457 1.2729 1.4618 1.3875 1.41 1.4309 1.3612 1.0521 1.394 1.3011 1.3714 1.0125 1.0109 1.5654 1.0929 1.5522 1.0927 1.3452 1.5437 1.5038 1.0968 1.0948 1.0861 1.5074 1.4781 1.3534 1.3684 1.497 1.0877 1.5742 1.093 1.0949 1.0774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 25 13 13 15 14 14 19 22 26 26 29 1 1 1 9 9 14 10 10 10 13 13 15 3 3 9 9 9 18 1 1 1 18 18 33 16 16 17 5 5 10 4 4 6 19 19 22 11 11 21 21 21 24 23 23 23 27 27 37 2 2 22 2 2 11 7 7 8 1 2 9 9 9 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 17 26 15 16 16 19 28 28 26 29 30 30 9 14 31 14 31 31 13 15 32 15 32 32 9 14 14 18 20 20 18 33 34 33 34 34 17 35 35 10 21 21 6 16 16 22 23 23 21 25 25 24 36 36 27 37 38 37 38 38 22 39 39 11 12 12 8 24 24 94.4895 88.1921 94.8476 124.77 135.6952 120.4531 119.2688 119.5363 111.5473 113.7305 117.0082 113.3646 111.6134 117.0831 109.2559 88.224 113.0084 116.2257 120.8843 116.5319 108.8302 84.6292 110.9981 113.3361 133.9985 134.4709 91.4758 118.9019 118.8962 121.9663 114.9473 108.7442 104.9603 110.9824 110.1553 106.5728 127.8194 115.6018 116.5769 122.952 121.8013 115.239 128.7106 115.7066 115.5511 116.6529 123.0457 120.2653 118.7227 115.0354 126.2258 129.2054 115.443 115.3447 111.8327 109.5539 111.6192 107.9536 107.1574 108.591 110.6143 121.1404 128.2291 114.61 120.8958 124.3843 127.0928 117.7875 115.1181 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 17 13 13 13 26 26 25 25 15 15 15 16 16 16 13 13 16 16 13 13 15 15 19 19 19 28 28 28 14 14 28 28 26 26 22 22 29 29 30 30 1 1 1 9 9 9 31 31 31 10 10 13 13 32 32 9 9 20 20 9 9 18 18 1 1 33 33 34 34 5 5 10 10 19 19 23 23 19 19 22 22 11 11 21 21 21 21 21 36 36 36 23 23 37 37 38 38 1 1 1 1 1 1 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 13 13 17 17 17 25 25 26 26 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 19 19 19 19 22 22 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 27 27 27 27 27 27 9 14 31 18 33 34 22 39 11 12 1 14 31 1 14 31 3 14 3 14 18 20 18 20 13 15 32 13 15 32 5 21 5 21 21 25 2 12 2 11 2 11 10 15 32 10 15 32 10 15 32 3 9 3 9 3 9 17 35 17 35 4 6 4 6 16 35 16 35 16 35 22 23 22 23 11 25 11 25 24 36 24 36 2 39 2 39 27 37 38 27 37 38 7 8 7 8 7 8 54.672 154.1783 -71.0425 -42.6962 82.3969 -163.8716 0.2768 178.9258 -0.2263 -176.5767 111.387 -7.146 -124.9964 -47.5508 -166.0838 76.0658 -170.2951 7.2061 -15.2974 162.2039 13.1834 -161.352 -135.974 49.4906 119.1968 -140.6244 -10.9778 -70.7141 29.4647 159.1113 -6.9012 174.0879 -176.9639 4.0252 178.7475 0.1184 0.1085 176.3135 -164.8981 19.1231 -29.6382 154.383 10.745 -107.0665 139.9736 124.2014 6.3899 -106.57 -120.9228 121.2658 8.3058 48.7893 -128.6918 170.7487 -6.7323 -78.6769 103.842 2.4849 -176.9961 176.8449 -2.6361 14.7536 -167.1158 -159.6067 18.5239 19.3776 -161.1457 -104.5391 74.9375 137.674 -42.8493 -45.1351 132.6794 133.8883 -48.2972 -175.9138 2.5464 6.2072 -175.3326 2.268 -178.737 -179.9935 -0.9986 -0.2872 -178.8151 -178.7968 2.6752 95.0534 -145.2976 -24.9872 -83.9423 35.7066 156.017 117.6385 -62.797 -2.9471 176.6175 -119.7405 59.824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00264 0.00296 0.00327 0.00378 0.00416 0.00526 0.00719 0.00799 0.00888 0.00960 0.01341 0.01397 0.01411 0.01467 0.01685 0.01952 0.02034 0.02184 0.02292 0.02432 0.03212 0.03330 0.03350 0.03725 0.03798 0.04280 0.04320 0.04761 0.05071 0.05344 0.05459 0.05636 0.06118 0.06191 0.06961 0.07232 0.07324 0.07847 0.08921 0.09156 0.09928 0.10234 0.10914 0.11407 0.12240 0.12349 0.12650 0.13400 0.13879 0.15149 0.15341 0.15699 0.16023 0.16733 0.17152 0.17466 0.17734 0.18287 0.18382 0.18579 0.19023 0.19276 0.19667 0.20261 0.20555 0.21972 0.22291 0.22559 0.23607 0.24437 0.24934 0.26267 0.27066 0.27831 0.28040 0.28900 0.29253 0.30178 0.31947 0.32918 0.33845 0.33956 0.34078 0.34090 0.34141 0.34602 0.35109 0.36404 0.36830 0.37299 0.37887 0.38223 0.38950 0.41272 0.42170 0.43595 0.45163 0.46919 0.47299 0.49806 0.51564 0.55980 0.56566 0.57132 0.58904 0.58977 0.75933 0.76004 0.76771 0.84775 1.23189 Angle between quadratic step and forces= 71.50 degrees. 1 2 0.00002701 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 3.47110 3.49603 3.30335 3.35286 2.29033 2.37337 2.34290 2.37678 2.35406 2.40540 2.76238 2.62207 2.66450 2.70410 2.57232 1.98811 2.63433 2.45867 2.59164 1.91330 1.91023 2.95818 2.06531 2.93320 2.06498 2.54215 2.91720 2.84185 2.07262 2.06882 2.05235 2.84865 2.79322 2.55752 2.58587 2.82883 2.05548 2.97481 2.06544 2.06907 2.03598 1.64915 1.53924 1.65540 2.17765 2.36833 2.10230 2.08163 2.08630 1.94687 1.98497 2.04218 1.97859 1.94802 2.04349 1.90688 1.53980 1.97237 2.02852 2.10983 2.03387 1.89944 1.47706 1.93728 1.97809 2.33871 2.34696 1.59655 2.07523 2.07513 2.12871 2.00621 1.89794 1.83190 1.93701 1.92257 1.86005 2.23087 2.01763 2.03465 2.14592 2.12583 2.01130 2.24642 2.01946 2.01675 2.03598 2.14755 2.09902 2.07210 2.00775 2.20306 2.25506 2.01486 2.01314 1.95185 1.91208 1.94812 1.88415 1.87025 1.89527 1.93058 2.11430 2.23802 2.00032 2.11003 2.17092 2.21819 2.05578 2.00919 0.95421 2.69092 -1.23993 -0.74519 1.43810 -2.86010 0.00483 3.12284 -0.00395 -3.08185 1.94407 -0.12472 -2.18160 -0.82992 -2.89871 1.32760 -2.97221 0.12577 -0.26699 2.83099 0.23009 -2.81612 -2.37319 0.86377 2.08038 -2.45436 -0.19160 -1.23419 0.51426 2.77702 -0.12045 3.03841 -3.08860 0.07025 3.11973 0.00207 0.00189 3.07725 -2.87801 0.33376 -0.51728 2.69449 0.18754 -1.86866 2.44300 2.16772 0.11152 -1.86000 -2.11050 2.11649 0.14496 0.85153 -2.24609 2.98013 -0.11750 -1.37317 1.81239 0.04337 -3.08917 3.08653 -0.04601 0.25750 -2.91672 -2.78566 0.32330 0.33820 -2.81252 -1.82455 1.30791 2.40286 -0.74786 -0.78776 2.31569 2.33679 -0.84295 -3.07027 0.04444 0.10834 -3.06013 0.03958 -3.11955 -3.14148 -0.01743 -0.00501 -3.12091 -3.12059 0.04669 1.65900 -2.53592 -0.43611 -1.46507 0.62320 2.72301 2.05318 -1.09601 -0.05144 3.08256 -2.08987 1.04413 -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 -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 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 -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 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 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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.89D-14 1.00D-09 XBig12= 3.30D+02 1.09D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.89D-14 1.00D-09 XBig12= 7.76D+01 1.06D+00. 117 vectors produced by pass 2 Test12= 3.89D-14 1.00D-09 XBig12= 9.42D-01 8.08D-02. 117 vectors produced by pass 3 Test12= 3.89D-14 1.00D-09 XBig12= 5.25D-03 6.16D-03. 117 vectors produced by pass 4 Test12= 3.89D-14 1.00D-09 XBig12= 1.28D-05 3.67D-04. 112 vectors produced by pass 5 Test12= 3.89D-14 1.00D-09 XBig12= 1.67D-08 1.00D-05. 49 vectors produced by pass 6 Test12= 3.89D-14 1.00D-09 XBig12= 1.89D-11 3.09D-07. 3 vectors produced by pass 7 Test12= 3.89D-14 1.00D-09 XBig12= 2.15D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 749 with 120 vectors. Isotropic polarizability for W= 0.000000 319.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT11683.800S 2018-04-16T16:16:53.000 -19.06796 -19.05598 -19.05526 -14.37007 -14.35735 -14.34321 -14.32084 -10.29223 -10.28591 -10.28375 -10.25692 -10.25220 -10.24731 -10.23372 -10.22290 -10.21939 -10.20983 -10.20223 -10.19507 -10.19127 -10.18253 -10.17119 -7.96825 -7.93512 -5.93240 -5.92887 -5.92474 -5.89985 -5.89704 -5.88974 -1.04505 -1.02511 -1.00267 -0.99116 -0.97542 -0.97166 -0.91917 -0.90582 -0.90216 -0.90182 -0.81214 -0.80301 -0.78920 -0.78285 -0.73471 -0.70738 -0.68316 -0.67300 -0.63023 -0.60249 -0.58757 -0.58345 -0.57493 -0.54750 -0.53734 -0.51817 -0.49439 -0.49281 -0.48602 -0.47824 -0.46997 -0.46331 -0.45097 -0.44161 -0.43724 -0.43000 -0.42341 -0.42032 -0.41802 -0.40960 -0.40553 -0.40313 -0.39713 -0.39110 -0.38220 -0.37820 -0.37384 -0.37117 -0.36470 -0.36191 -0.35296 -0.34471 -0.33439 -0.33076 -0.32460 -0.29067 -0.28767 -0.27439 -0.27343 -0.25808 -0.25189 -0.24162 -0.23348 -0.23089 -0.22141 -0.21865 -0.21429 -0.21322 -0.21068 -0.19989 -0.19321 -0.02588 -0.01307 0.00193 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0.98839 0.99510 0.99812 1.00071 1.01229 1.01623 1.02003 1.02501 1.03179 1.04324 1.05251 1.06797 1.07034 1.07874 1.09038 1.09670 1.11114 1.11942 1.12573 1.13785 1.14101 1.15134 1.16564 1.17243 1.17715 1.19269 1.21102 1.21959 1.23595 1.25674 1.25753 1.28515 1.30607 1.31517 1.31950 1.33270 1.34737 1.36364 1.37602 1.38312 1.39506 1.39750 1.40785 1.41648 1.44657 1.44909 1.45061 1.46841 1.49318 1.49837 1.50468 1.51749 1.53123 1.54848 1.58231 1.58622 1.58741 1.61993 1.62484 1.63196 1.64459 1.65521 1.66471 1.67409 1.68702 1.69711 1.69948 1.71083 1.72001 1.72668 1.73778 1.75853 1.77176 1.77731 1.79149 1.79485 1.79606 1.80726 1.81930 1.82253 1.84114 1.84533 1.84867 1.86604 1.87421 1.88106 1.89000 1.89883 1.90060 1.91342 1.92234 1.92676 1.93282 1.94459 1.94660 1.95580 1.96148 1.96585 1.96936 1.98401 1.99907 2.01138 2.01356 2.02110 2.03083 2.04491 2.06334 2.07032 2.07697 2.08934 2.09740 2.10038 2.10568 2.11035 2.12058 2.12909 2.14396 2.16094 2.17108 2.18324 2.19094 2.20614 2.21312 2.22483 2.25172 2.26596 2.27366 2.27807 2.28934 2.29795 2.30712 2.32372 2.34248 2.35711 2.36851 2.37589 2.38773 2.39306 2.42163 2.43351 2.43840 2.44869 2.45543 2.46200 2.47962 2.48772 2.49142 2.50423 2.51495 2.52843 2.53376 2.54777 2.55202 2.56222 2.56964 2.58358 2.59513 2.60856 2.61850 2.62419 2.64025 2.65505 2.66287 2.67135 2.69059 2.69781 2.70167 2.71714 2.72106 2.73852 2.75285 2.75430 2.77590 2.79646 2.80614 2.82125 2.83230 2.84795 2.87507 2.88534 2.89266 2.90063 2.91775 2.93305 2.95030 2.95802 2.96422 2.98003 2.99120 2.99901 3.04309 3.06805 3.08797 3.09966 3.11817 3.12883 3.17692 3.20608 3.25785 3.26250 3.30786 3.31069 3.32537 3.35455 3.42864 3.44099 3.45732 3.48426 3.50009 3.51215 3.54024 3.60297 3.88892 3.94773 3.95598 4.00478 4.03465 4.08164 4.08603 4.15146 4.17774 4.19859 4.21735 4.22211 4.24196 4.27079 4.31905 4.35403 4.41236 4.42111 4.43157 4.44443 4.49490 4.55205 4.60811 4.67494 4.69278 4.77767 4.97576 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 S S O O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.047744 0.188011 -0.520725 -0.648524 -0.586831 -0.655060 -0.619365 -0.630473 -0.493523 -0.539910 -0.526378 -0.629297 -0.066152 -0.052866 0.570188 0.217123 -0.375051 -0.131281 0.504055 0.486982 0.021914 0.278496 -0.116210 -0.302146 -0.358153 0.281652 0.524236 0.335417 0.298170 0.302959 0.154966 0.154773 0.158444 0.156373 0.108036 0.110022 0.095064 0.110470 0.146849 -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 S S O O O O O O N N N N C C C C C C C C C C C C C C C 0.047744 0.188011 -0.520725 -0.648524 -0.586831 -0.655060 -0.619365 -0.630473 -0.493523 -0.204494 -0.526378 -0.028168 0.088815 0.101908 0.570188 0.217123 -0.060234 -0.023246 0.504055 0.486982 0.021914 0.278496 -0.006188 -0.096612 -0.211304 0.281652 0.524236 -2.00000 361.299 34.421 337.178 -7.386 -31.389 258.733 380.718 33.822 436.145 -1.211 -32.999 327.219 -6.9396 -0.0018 -0.0016 -0.0013 3.4917 10.3828 18.5989 24.6807 29.5200 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0554 24.6018 29.1746 41.4194 47.4418 62.3538 65.9052 84.5291 99.6191 114.2642 124.6998 130.3702 153.9825 156.2972 168.6768 196.4442 219.6359 228.0317 248.4817 258.1376 283.8348 290.5717 299.0389 306.0286 315.1751 356.6302 370.4403 406.5426 418.2105 457.3061 461.1014 482.3379 506.9108 514.0872 547.2065 573.8624 592.2474 602.5666 611.3241 620.4946 634.7202 660.9393 681.3474 692.0738 701.7402 718.7740 754.0890 766.4278 770.4813 780.4649 791.0289 806.2679 821.3920 837.3948 850.5470 865.8236 906.0761 911.5251 952.5204 953.9508 968.1644 984.2258 1014.5793 1020.5997 1038.7393 1060.2280 1082.5735 1134.9444 1142.3157 1159.7420 1183.3027 1187.1291 1199.5751 1219.3809 1239.8468 1253.6626 1276.7898 1286.4682 1306.4830 1312.6590 1317.9235 1337.7259 1349.4698 1363.4172 1369.7585 1402.1999 1417.1854 1463.6397 1492.2462 1546.0132 1589.1888 1635.2871 1646.0499 1664.0865 1689.5437 1697.4986 1717.2731 1723.6462 1834.5001 2862.0904 3042.2846 3060.1398 3092.0206 3095.7675 3113.2201 3115.4911 3173.9331 3197.6919 3305.3903 3570.2261 3683.1994 8.0962 7.3147 9.7162 10.4467 12.0550 9.8176 10.3993 10.5539 8.5565 10.6310 10.8218 9.9224 6.7143 5.9136 7.7421 8.3816 5.6306 3.0005 5.7403 5.1814 12.0624 6.8361 2.0513 10.0331 1.7193 7.6758 5.6945 6.6808 7.0076 7.0249 6.2867 2.4030 7.5259 1.6496 7.2482 5.9727 4.9947 4.7265 6.6136 3.7399 5.7185 5.7077 4.8771 4.0004 4.5968 1.5590 3.1580 5.8171 6.0097 5.1342 6.9570 7.9163 7.1606 1.8834 4.6338 4.9542 1.8710 4.7247 1.8466 2.7440 1.9628 2.3794 2.4039 3.5091 1.6043 3.0005 2.5871 2.6850 1.8977 1.5851 1.2063 1.8773 1.8311 1.7392 1.7237 1.4130 1.2584 1.6492 2.1468 2.9713 1.4276 3.4132 2.5066 3.4762 5.8118 4.4868 2.6917 1.0952 1.1085 7.8332 2.9860 1.9405 1.5314 4.5085 8.9335 7.0653 5.7447 11.2345 12.8515 1.1114 1.0645 1.0581 1.0874 1.0990 1.0836 1.1054 1.0877 1.0878 1.0944 1.0478 1.1001 0.0016 0.0026 0.0049 0.0106 0.0160 0.0225 0.0266 0.0444 0.0500 0.0818 0.0991 0.0994 0.0938 0.0851 0.1298 0.1906 0.1600 0.0919 0.2088 0.2034 0.5726 0.3401 0.1081 0.5536 0.1006 0.5752 0.4604 0.6506 0.7221 0.8656 0.7875 0.3294 1.1394 0.2569 1.2787 1.1589 1.0322 1.0111 1.4562 0.8484 1.3574 1.4690 1.3340 1.1289 1.3337 0.4745 1.0580 2.0133 2.1020 1.8426 2.5648 3.0320 2.8464 0.7781 1.9751 2.1882 0.9050 2.3129 0.9871 1.4712 1.0840 1.3580 1.4579 2.1536 1.0199 1.9872 1.7864 2.0377 1.4590 1.2561 0.9952 1.5588 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