Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt6-31G** ES64L-G16RevA.03 12-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 32 32 (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 274.1890999999998 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4209,-.7417,.0504;5.3873,.0593,.7764;4.8273,-1.943,-.6521;-2.8541,.3531,.4865;-6.1521,-.5524,-.2434;-5.3092,.7798,1.2843;1.7173,.7757,.4831;.6686,.1777,-.1258;-5.149,-.0085,.306;2.7405,1.3792,-.3917;3.5788,.3176,-1.1108;3.1066,-1.1776,1.1705;2.3176,.05,1.6113;2.1069,2.3392,-1.4033;-.4761,.4931,.3869;-1.7423,-.0525,-.1334;-1.9597,-.9056,-1.1468;-3.3656,-1.0647,-1.1806;-3.8637,-.2787,-.1676;3.4044,1.9887,.2361;2.9603,-.3233,-1.7488;4.3517,.7789,-1.7344;3.5662,-1.6739,2.0307;2.4642,-1.901,.6575;1.5318,-.261,2.3105;2.9653,.7309,2.1777;1.4652,1.8149,-2.1198;1.5033,3.1001,-.8961;2.8838,2.8602,-1.9736;-.5636,1.1914,1.2411;-1.2318,-1.3708,-1.7958;-3.9385,-1.6779,-1.862; g16 Output=mol.log NProcShared=64 Mem=64Gb 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 NEW-compound 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 1 1 1 1 4 4 5 6 7 7 7 8 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 18 2 3 11 12 16 19 9 9 8 10 13 15 19 11 14 20 21 22 13 23 24 25 26 27 28 29 16 30 17 18 31 19 32 1.45 1.4498 1.7832 1.781 1.336 1.3588 1.2664 1.2666 1.3521 1.4753 1.4696 1.2933 1.3962 1.5319 1.5318 1.0984 1.0956 1.095 1.5244 1.0943 1.0951 1.0969 1.0972 1.0955 1.0957 1.0956 1.4737 1.1068 1.3424 1.4153 1.0805 1.3755 1.081 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 2 2 2 3 3 11 16 8 8 10 7 5 5 6 7 7 7 11 11 14 1 1 1 10 10 21 1 1 1 13 13 23 7 7 7 12 12 25 10 10 10 27 27 28 8 8 16 4 4 15 16 16 18 17 17 19 4 4 9 1 1 1 1 1 1 4 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 11 12 11 12 12 19 10 13 13 15 6 19 19 11 14 20 14 20 20 10 21 22 21 22 22 13 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 16 30 30 15 17 17 18 31 31 19 32 32 9 18 18 120.8983 108.2176 108.188 108.004 107.9874 101.9142 104.7027 116.861 116.3679 111.957 113.5847 120.1457 119.9267 119.9276 111.9869 111.1675 107.8964 110.5271 108.7892 106.2433 111.3716 107.3559 106.7254 111.7035 111.2005 108.2565 111.5127 107.1837 107.4554 110.8121 111.3346 108.3626 112.7731 109.6783 109.3273 109.0744 110.0884 105.6517 111.9804 110.9395 110.3952 108.2062 107.6094 107.5398 122.0214 121.9917 115.9867 116.0281 114.1072 129.8647 104.498 128.1673 127.3346 106.1345 127.2497 126.6158 115.514 110.5577 133.9283 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 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 2 2 2 3 3 3 12 12 12 2 2 2 3 3 3 11 11 11 19 19 16 16 10 13 8 8 8 13 13 13 8 8 8 10 10 10 7 7 5 5 6 6 7 7 7 14 14 14 20 20 20 7 7 7 11 11 11 20 20 20 1 1 1 23 23 23 24 24 24 8 8 30 30 4 4 15 15 16 16 31 31 17 17 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 19 19 8 8 10 10 10 10 10 10 13 13 13 13 13 13 15 15 19 19 19 19 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 21 22 10 21 22 10 21 22 13 23 24 13 23 24 13 23 24 15 17 9 18 15 15 11 14 20 11 14 20 12 25 26 12 25 26 16 30 4 18 4 18 1 21 22 1 21 22 1 21 22 27 28 29 27 28 29 27 28 29 7 25 26 7 25 26 7 25 26 4 17 4 17 18 31 18 31 19 32 19 32 4 9 4 9 -65.484 171.9442 56.0552 162.0299 39.4581 -76.4309 48.4249 -74.1469 169.9641 66.0255 -55.4173 -171.7066 -161.5226 77.0346 -39.2548 -47.9053 -169.3481 74.3625 -179.9931 -0.0004 -179.964 0.0018 -134.0441 89.995 -71.4903 52.6942 168.814 66.324 -169.4916 -53.3718 71.8849 -49.8873 -165.2955 -66.1524 172.0754 56.6672 -179.9902 0.188 179.9528 -0.0028 -0.0617 179.9827 -59.5156 60.5194 -178.4139 175.9433 -64.0217 57.0449 59.6556 179.6906 -59.2428 -66.17 54.8409 173.9537 58.8378 179.8487 -61.0385 176.6976 -62.2914 56.8213 58.8155 -179.0717 -63.5779 178.1267 -59.7605 55.7332 -61.1911 60.9217 176.4155 179.9619 -0.0294 -0.2062 179.8025 -0.0011 179.9915 179.9904 -0.0171 0.0021 179.9859 -179.9905 -0.0068 -0.0025 179.9547 -179.9864 -0.0292 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 32 1.00e+00 60 F Berny optimization. local minimum Step number 18 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00328 0.00466 0.00530 0.00722 0.00979 0.01362 0.01775 0.02014 0.02032 0.02042 0.02190 0.02290 0.02477 0.02630 0.03043 0.03268 0.03600 0.04129 0.04458 0.04806 0.05005 0.05083 0.05191 0.05512 0.05772 0.05938 0.06186 0.06707 0.07386 0.07871 0.08058 0.09362 0.09443 0.09703 0.09849 0.09951 0.10450 0.13106 0.14393 0.15571 0.15899 0.15951 0.15975 0.16011 0.16144 0.16630 0.18711 0.21638 0.21870 0.22665 0.23617 0.24264 0.24595 0.25043 0.25233 0.25942 0.26792 0.27574 0.28078 0.29492 0.29578 0.31993 0.32994 0.33834 0.33914 0.33982 0.34162 0.34164 0.34179 0.34217 0.34244 0.34285 0.34302 0.34961 0.35468 0.35898 0.35972 0.38109 0.41029 0.43425 0.46134 0.50291 0.52689 0.53666 0.56631 0.73650 0.75345 0.77454 0.91579 0.95518 -1.37010097e-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 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 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 2.79710 2.78968 3.42990 3.43026 2.57872 2.56766 2.34942 2.34330 2.52955 2.79391 2.77234 2.44953 2.65589 2.92136 2.88462 2.06804 2.06619 2.06596 2.90826 2.06529 2.06420 2.06120 2.06422 2.06170 2.06509 2.06567 2.72089 2.05797 2.62051 2.66246 2.03886 2.59890 2.03876 2.07618 1.88232 1.88040 1.91409 1.91354 1.77273 1.85489 2.00130 2.13783 2.00024 2.14026 2.17282 2.03902 2.07134 1.92495 1.96759 1.84270 1.93891 1.88697 1.89838 1.94513 1.87267 1.83773 1.94441 1.95083 1.90848 1.91392 1.85004 1.87185 1.95185 1.96316 1.90791 1.95482 1.92503 1.87703 1.92031 1.91811 1.86596 1.94958 1.92076 1.90474 1.89516 1.89892 1.89377 2.06232 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-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 2.79710 2.78968 3.42990 3.43026 2.57872 2.56766 2.34942 2.34330 2.52956 2.79391 2.77235 2.44953 2.65589 2.92136 2.88463 2.06804 2.06619 2.06596 2.90826 2.06529 2.06420 2.06120 2.06422 2.06170 2.06509 2.06567 2.72090 2.05797 2.62051 2.66246 2.03886 2.59890 2.03876 2.07618 1.88232 1.88040 1.91408 1.91354 1.77273 1.85489 2.00130 2.13783 2.00025 2.14026 2.17282 2.03902 2.07134 1.92495 1.96759 1.84270 1.93891 1.88697 1.89838 1.94513 1.87267 1.83773 1.94441 1.95083 1.90848 1.91392 1.85004 1.87185 1.95185 1.96316 1.90791 1.95482 1.92503 1.87703 1.92031 1.91811 1.86596 1.94958 1.92076 1.90474 1.89516 1.89892 1.89377 2.06232 2.19035 2.03046 2.02159 1.91897 2.34261 1.86260 2.19427 2.22632 1.84401 2.23929 2.19988 2.05177 1.94430 2.28711 -1.09839 3.05181 1.01998 2.89950 0.76652 -1.26532 0.87592 -1.25706 2.99429 1.10537 -1.00442 -3.04123 -2.89436 1.27903 -0.75777 -0.87038 -2.98017 1.26621 -3.13661 0.00039 -3.14053 -0.00009 2.84725 0.28719 -1.45130 0.72712 2.79742 1.15556 -2.94921 -0.87891 1.37070 -0.77438 -2.80326 -1.18967 2.94843 0.91955 3.07451 -0.05541 -3.14151 0.00150 -0.00003 -3.14021 -1.01999 1.07107 -3.07114 3.06847 -1.12366 1.01731 0.98671 3.07777 -1.06445 -1.17159 0.93488 3.01117 0.99918 3.10565 -1.10124 3.07410 -1.10261 0.97368 1.04777 -3.08765 -1.03750 3.09480 -1.04063 1.00953 -1.03352 1.11423 -3.11879 3.12546 -0.01010 -0.02674 3.12088 -0.00053 3.14021 3.13528 -0.00716 0.00046 3.14104 -3.14026 0.00032 -0.00023 3.14001 -3.14085 -0.00060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000027 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.260148e-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 1 1 1 1 4 4 5 6 7 7 7 8 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 18 2 3 11 12 16 19 9 9 8 10 13 15 19 11 14 20 21 22 13 23 24 25 26 27 28 29 16 30 17 18 31 19 32 1.4802 1.4762 1.815 1.8152 1.3646 1.3587 1.2433 1.24 1.3386 1.4785 1.4671 1.2962 1.4054 1.5459 1.5265 1.0944 1.0934 1.0933 1.539 1.0929 1.0923 1.0907 1.0923 1.091 1.0928 1.0931 1.4398 1.089 1.3867 1.4089 1.0789 1.3753 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 11 16 8 8 10 7 5 5 6 7 7 7 11 11 14 1 1 1 10 10 21 1 1 1 13 13 23 7 7 7 12 12 25 10 10 10 27 27 28 8 8 16 4 4 15 16 16 18 17 17 19 4 4 9 1 1 1 1 1 1 4 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 11 12 11 12 12 19 10 13 13 15 6 19 19 11 14 20 14 20 20 10 21 22 21 22 22 13 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 16 30 30 15 17 17 18 31 31 19 32 32 9 18 18 118.9563 107.8488 107.7392 109.669 109.6375 101.57 106.2777 114.6659 122.4888 114.6056 122.6278 124.4935 116.8272 118.6793 110.2916 112.7349 105.5789 111.0911 108.1152 108.769 111.448 107.2959 105.294 111.4065 111.7742 109.3476 109.6596 105.9993 107.249 111.8329 112.4806 109.3152 112.0031 110.2962 107.5459 110.0255 109.8996 106.9118 111.7026 110.0512 109.1333 108.5848 108.7999 108.5048 118.1623 125.4977 116.3368 115.8285 109.949 134.2218 106.7191 125.7222 127.5587 105.6539 128.3021 126.044 117.5578 111.4003 131.0419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 12 12 12 2 2 2 3 3 3 11 11 11 19 19 16 16 10 13 8 8 8 13 13 13 8 8 8 10 10 10 7 7 5 5 6 6 7 7 7 14 14 14 20 20 20 7 7 7 11 11 11 20 20 20 1 1 1 23 23 23 24 24 24 8 8 30 30 4 4 15 15 16 16 31 31 17 17 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 19 19 8 8 10 10 10 10 10 10 13 13 13 13 13 13 15 15 19 19 19 19 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 21 22 10 21 22 10 21 22 13 23 24 13 23 24 13 23 24 15 17 9 18 15 15 11 14 20 11 14 20 12 25 26 12 25 26 16 30 4 18 4 18 1 21 22 1 21 22 1 21 22 27 28 29 27 28 29 27 28 29 7 25 26 7 25 26 7 25 26 4 17 4 17 18 31 18 31 19 32 19 32 4 9 4 -62.9331 174.8557 58.4402 166.1292 43.9181 -72.4975 50.1866 -72.0246 171.5599 63.3331 -57.549 -174.2493 -165.8346 73.2833 -43.417 -49.8688 -170.7509 72.5487 -179.7144 0.0222 -179.9393 -0.0047 163.1354 16.4549 -83.1534 41.6608 160.2803 66.2086 -168.9773 -50.3578 78.5353 -44.3689 -160.6148 -68.1634 168.9324 52.6864 176.1564 -3.1745 -179.9953 0.0855 -0.0018 -179.921 -58.4409 61.3679 -175.9635 175.8104 -64.3808 58.2878 56.5344 176.3432 -60.9882 -67.1277 53.5641 172.527 57.2486 177.9403 -63.0968 176.1325 -63.1757 55.7872 60.0329 -176.9098 -59.4442 177.319 -59.6237 57.8419 -59.2166 63.8407 -178.6937 179.0759 -0.5787 -1.5319 178.8135 -0.0308 179.9204 179.6384 -0.4104 0.0266 179.9685 -179.9234 0.0185 -0.0139 179.9092 -179.9575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.1890999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4209,-.7417,.0504;5.3873,.0593,.7764;4.8273,-1.943,-.6521;-2.8541,.3531,.4865;-6.1521,-.5524,-.2434;-5.3092,.7798,1.2843;1.7173,.7757,.4831;.6686,.1777,-.1258;-5.149,-.0085,.306;2.7405,1.3792,-.3917;3.5788,.3176,-1.1108;3.1066,-1.1776,1.1705;2.3176,.05,1.6113;2.1069,2.3392,-1.4033;-.4761,.4931,.3869;-1.7423,-.0525,-.1334;-1.9597,-.9056,-1.1468;-3.3656,-1.0647,-1.1806;-3.8637,-.2787,-.1676;3.4044,1.9887,.2361;2.9603,-.3233,-1.7488;4.3517,.7789,-1.7344;3.5662,-1.6739,2.0307;2.4642,-1.901,.6575;1.5318,-.261,2.3105;2.9653,.7309,2.1777;1.4652,1.8149,-2.1198;1.5033,3.1001,-.8961;2.8838,2.8602,-1.9736;-.5636,1.1914,1.2411;-1.2318,-1.3708,-1.7958;-3.9385,-1.6779,-1.862; 0.000000 1.450037 0.000000 1.449755 2.522582 0.000000 7.369830 8.251729 8.097678 0.000000 10.578775 11.600514 11.074657 3.497069 0.000000 9.925337 10.732763 10.672953 2.616500 2.195246 0.000000 3.130365 3.750754 4.283936 4.590893 8.013683 7.072032 0.000000 3.867311 4.805633 4.697781 3.579817 6.860672 6.171305 1.352085 0.000000 9.601349 10.547013 10.207194 2.330215 1.266443 1.266551 6.913205 5.836574 0.000000 2.741790 3.179960 3.931864 5.755316 9.101176 8.244145 1.475271 2.409787 8.040939 0.000000 1.783153 2.626579 2.622874 6.628335 9.808144 9.216652 2.493101 3.075559 8.848059 1.531942 0.000000 1.781016 2.624277 2.620785 6.191998 9.386880 8.641184 2.493603 3.075886 8.382666 3.018563 2.768199 0.000000 2.736251 3.181227 3.923471 5.301276 8.691295 7.668612 1.469638 2.398546 7.580062 2.440825 3.011987 1.524411 0.000000 4.118226 4.550831 5.128559 5.668109 8.827106 8.040738 2.480892 2.893578 7.815465 1.531791 2.517720 4.471211 3.791127 0.000000 5.061479 5.892313 5.927913 2.384199 5.805801 4.924061 2.213622 1.293320 4.700441 3.426063 4.326213 4.030013 3.082248 3.644831 0.000000 6.204338 7.188284 6.855850 1.335996 4.439407 3.927515 3.610377 2.421877 3.435202 4.712959 5.422766 5.145662 4.420099 4.706295 1.473653 0.000000 6.494013 7.655595 6.883625 2.247653 4.303150 4.468777 4.359320 3.020586 3.617603 5.280376 5.672080 5.577747 5.178376 5.208815 2.551405 1.342394 0.000000 7.889821 9.039164 8.256775 2.247446 2.984188 3.640809 5.656045 4.350969 2.550697 6.624158 7.080983 6.886929 6.429310 6.448596 3.637720 2.180890 1.415277 0.000000 8.300391 9.305180 8.862173 1.358790 2.305956 2.306059 5.716881 4.555413 1.396174 6.812805 7.525690 7.154272 6.440574 6.635391 3.518377 2.133700 2.230931 1.375525 0.000000 2.919391 2.818936 4.274554 6.473539 9.900192 8.859288 2.092531 3.300802 8.783755 1.098356 2.153400 3.314701 2.613593 2.119903 4.161471 5.549013 6.250036 7.560634 7.624261 0.000000 2.354895 3.523258 2.704047 6.265886 9.238753 8.877001 2.781048 2.852546 8.371502 2.188273 1.095600 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4.390170 5.687259 3.753099 2.786131 2.015804 3.587113 4.746508 4.900886 5.889281 0.000000 6.491630 7.558301 7.081054 3.289564 5.106629 5.517144 4.240598 2.974175 4.635187 4.741708 5.236930 5.933011 5.422012 4.216355 3.024872 2.198664 1.078920 2.236588 3.269976 5.729579 4.583882 5.950221 6.928853 5.399265 5.486275 6.266482 3.357036 4.253442 5.103278 4.061038 0.000000 8.741347 9.925420 9.129742 3.293608 2.804972 4.144910 6.601512 5.264667 2.938913 7.349360 7.731068 7.896756 7.513047 6.946249 4.706735 3.295858 2.243485 1.078866 2.191215 8.328744 6.953828 8.506185 8.746562 7.151726 7.286070 8.462648 6.083353 6.913731 7.835655 5.418185 2.735294 0.000000 0.8266279 0.1319092 0.1235032 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 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026629400 0.001687637 -0.005331351 0.026049041 0.017368377 0.016930595 0.016706918 -0.027244502 -0.014225318 -0.011987946 0.000710011 0.002545988 0.033551560 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-0.001021294 0.001123831 0.001466909 0.058933534 0.015823057 4 -1327.27194443 PT29162.300S 2021-11-12T01:26:24.000 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 S O O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H 1.095140 -0.575840 -0.559460 -0.448306 -0.435822 -0.429562 -0.322587 -0.273301 0.263930 0.045647 -0.395297 -0.396811 -0.080443 -0.330566 0.126355 0.341115 -0.114375 -0.076310 0.557689 0.147870 0.176622 0.180815 0.184321 0.178567 0.148410 0.154453 0.126197 0.125079 0.124681 0.131509 0.161807 0.168477 -0.00000 -19.14953 -14.57715 -14.41071 -14.39495 -10.29763 -10.28156 -10.25363 -10.25010 -10.24120 -10.23688 -10.23249 -10.22880 -10.21258 -10.18833 -8.13033 -6.09469 -6.09372 -6.09324 -1.22383 -1.14802 -1.10530 -1.04648 -1.04319 -1.00192 -0.89055 -0.84415 -0.82882 -0.81634 -0.79961 -0.74161 -0.72027 -0.68667 -0.64738 -0.63555 -0.61385 -0.57899 -0.57323 -0.55389 -0.54174 -0.53204 -0.52797 -0.50851 -0.50758 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0.96645 0.97711 0.98197 0.99104 0.99474 0.99798 1.01399 1.01680 1.02397 1.03554 1.05428 1.05809 1.06779 1.08192 1.10959 1.12790 1.16656 1.17305 1.17800 1.19422 1.21340 1.21657 1.22889 1.26063 1.28076 1.29640 1.30015 1.30862 1.32213 1.32489 1.32711 1.37749 1.38132 1.39790 1.42023 1.44619 1.45946 1.46355 1.50284 1.50524 1.52665 1.55660 1.57777 1.58435 1.59589 1.62225 1.64865 1.67176 1.69629 1.71601 1.74423 1.76295 1.76970 1.78176 1.78470 1.79880 1.80201 1.80779 1.81037 1.81813 1.82308 1.83317 1.84815 1.85310 1.86334 1.87328 1.88433 1.88792 1.90301 1.91415 1.93832 1.94680 1.95195 1.97284 1.97650 1.98554 2.00870 2.02076 2.03571 2.03965 2.05221 2.05732 2.06216 2.07747 2.07914 2.08367 2.09785 2.10538 2.11944 2.12625 2.13358 2.15041 2.15970 2.16707 2.18115 2.18683 2.19789 2.21453 2.23679 2.24839 2.27126 2.28763 2.29201 2.30986 2.32197 2.34621 2.35393 2.36771 2.37145 2.41082 2.41615 2.44225 2.45240 2.45951 2.49939 2.50726 2.51340 2.51974 2.55323 2.56700 2.57158 2.58833 2.60287 2.63770 2.64554 2.64764 2.66003 2.68511 2.69979 2.70761 2.72237 2.73182 2.73464 2.74682 2.77556 2.79531 2.80918 2.81988 2.83557 2.85265 2.86905 2.87178 2.87494 2.88701 2.89656 2.95491 2.96404 3.01970 3.04618 3.07012 3.10412 3.17176 3.21080 3.24044 3.25142 3.29144 3.31067 3.33501 3.36453 3.41701 3.44177 3.47451 3.49553 3.50102 3.55858 3.67205 3.71628 3.82745 3.84858 3.88684 3.97825 4.01956 4.06343 4.07925 4.14735 4.18850 4.31913 4.36191 4.42782 4.48832 4.59063 4.64235 4.65724 4.71205 4.76024 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 S O O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H 1.104371 -0.590730 -0.560931 -0.473593 -0.451823 -0.447787 -0.248772 -0.255049 0.317671 0.042219 -0.392466 -0.391038 -0.104717 -0.319985 0.039386 0.353162 -0.144751 -0.080829 0.528101 0.151970 0.183378 0.192016 0.196581 0.186601 0.169139 0.167951 0.135395 0.130976 0.128781 0.131856 0.144631 0.158286 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6741 5.7008 -2.5342 7.2402 -190.5200 -124.7808 -104.9434 1.8478 7.2198 -0.4970 -50.4386 15.3006 35.1380 1.8478 7.2198 -0.4970 -86.3783 83.3306 -24.9946 -52.3123 176.7004 -101.7087 -12.8471 27.1596 -8.7957 -23.6533 -11535.6970 -1002.7148 -820.1185 -371.2991 -125.5649 -132.9132 165.6260 13.4168 166.8485 -1834.7051 -1548.0117 -303.4029 86.7333 4.7591 -119.0889 0 -1327.2719444 6.312E-9 2.248E-6 -37.4998363,11.3756103,26.1242259,1.373803,5.3677716,-0.3694961 C01 [X(C10H13N3O5S1)] 1.4455118 2.2428633 -0.9970378 -0.000000031 -0.000001536 -0.000001065 -0.000000566 -0.000002856 0.000000540 -0.000000579 -0.000000624 -0.000003638 -0.000000372 -0.000000670 -0.000002341 -0.000000383 0.000001429 -0.000004500 -0.000000804 -0.000002210 -0.000004202 0.000000096 -0.000001225 0.000002037 -0.000000376 0.000000014 0.000001138 -0.000000010 0.000000528 -0.000004296 0.000000527 0.000000243 0.000002719 0.000000353 0.000000972 0.000000408 -0.000000531 -0.000003667 -0.000001407 -0.000000432 -0.000003829 0.000001053 0.000000824 0.000002991 0.000003974 0.000001232 -0.000000494 -0.000000189 -0.000001464 0.000000462 -0.000001595 0.000001279 0.000002556 0.000000406 -0.000000562 0.000003682 -0.000001529 0.000000368 0.000000133 -0.000002296 0.000000089 -0.000000425 0.000003928 0.000000072 0.000002370 -0.000000847 0.000000427 0.000002366 0.000000980 -0.000000887 -0.000005123 -0.000002008 -0.000000805 -0.000002321 -0.000002846 -0.000000530 -0.000004628 0.000001243 -0.000000460 -0.000004286 0.000002640 0.000000862 0.000004107 0.000002887 0.000000951 0.000002322 0.000005727 0.000001068 0.000003792 0.000004689 -0.000000715 -0.000002984 -0.000000505 0.000000769 0.000004206 0.000000553 0.000000588 0.000004706 -0.000001658 274.1890999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1329,-.9458,.3473;5.2389,-.1469,.9214;4.3905,-2.3461,-.0427;-2.6091,-.4847,.6757;-5.8668,-1.2466,-.2709;-4.8238,-1.5263,1.6431;1.7869,1.1112,.3625;.5911,.8131,-.16;-4.8656,-1.1556,.4606;2.8593,1.3243,-.6327;3.4624,-.0305,-1.0693;2.7425,-.883,1.5125;2.2439,.5669,1.6459;2.3913,2.132,-1.8405;-.3667,.2904,.5397;-1.6412,.0862,-.0985;-2.1382,.3375,-1.3684;-3.4769,-.1017,-1.374;-3.7121,-.5912,-.1105;3.6367,1.8904,-.1103;2.7106,-.6682,-1.542;4.3058,.1023,-1.7522;3.1258,-1.2698,2.4601;1.971,-1.5567,1.1329;1.4442,.6203,2.3858;3.0528,1.2067,2.0056;1.662,1.5811,-2.4362;1.9354,3.0689,-1.5108;3.2535,2.3682,-2.4694;-.2976,-.0041,1.5859;-1.5894,.785,-2.1825;-4.1876,-.0702,-2.1851; Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound 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 0 274.1890999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1329,-.9458,.3473;5.2389,-.1469,.9214;4.3905,-2.3461,-.0427;-2.6091,-.4847,.6757;-5.8668,-1.2466,-.2709;-4.8238,-1.5263,1.6431;1.7869,1.1112,.3625;.5911,.8131,-.16;-4.8656,-1.1556,.4606;2.8593,1.3243,-.6327;3.4624,-.0305,-1.0693;2.7425,-.883,1.5125;2.2439,.5669,1.6459;2.3913,2.132,-1.8405;-.3667,.2904,.5397;-1.6412,.0862,-.0985;-2.1382,.3375,-1.3684;-3.4769,-.1017,-1.374;-3.7121,-.5912,-.1105;3.6367,1.8904,-.1103;2.7106,-.6682,-1.542;4.3058,.1023,-1.7522;3.1258,-1.2698,2.4601;1.971,-1.5567,1.1329;1.4442,.6203,2.3858;3.0528,1.2067,2.0056;1.662,1.5811,-2.4362;1.9354,3.0689,-1.5108;3.2535,2.3682,-2.4694;-.2976,-.0041,1.5859;-1.5894,.785,-2.1825;-4.1876,-.0702,-2.1851; NEW-compound opt 6-31G** 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 1 1 1 1 4 4 5 6 7 7 7 8 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 18 2 3 11 12 16 19 9 9 8 10 13 15 19 11 14 20 21 22 13 23 24 25 26 27 28 29 16 30 17 18 31 19 32 1.4802 1.4762 1.815 1.8152 1.3646 1.3587 1.2433 1.24 1.3386 1.4785 1.4671 1.2962 1.4054 1.5459 1.5265 1.0944 1.0934 1.0933 1.539 1.0929 1.0923 1.0907 1.0923 1.091 1.0928 1.0931 1.4398 1.089 1.3867 1.4089 1.0789 1.3753 1.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 11 16 8 8 10 7 5 5 6 7 7 7 11 11 14 1 1 1 10 10 21 1 1 1 13 13 23 7 7 7 12 12 25 10 10 10 27 27 28 8 8 16 4 4 15 16 16 18 17 17 19 4 4 9 1 1 1 1 1 1 4 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 11 12 11 12 12 19 10 13 13 15 6 19 19 11 14 20 14 20 20 10 21 22 21 22 22 13 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 16 30 30 15 17 17 18 31 31 19 32 32 9 18 18 118.9563 107.8488 107.7392 109.669 109.6375 101.57 106.2777 114.6659 122.4888 114.6056 122.6278 124.4935 116.8272 118.6793 110.2916 112.7349 105.5789 111.0911 108.1152 108.769 111.448 107.2959 105.294 111.4065 111.7742 109.3476 109.6596 105.9993 107.249 111.8329 112.4806 109.3152 112.0031 110.2962 107.5459 110.0255 109.8996 106.9118 111.7026 110.0512 109.1333 108.5848 108.7999 108.5048 118.1623 125.4977 116.3368 115.8285 109.949 134.2218 106.7191 125.7222 127.5587 105.6539 128.3021 126.044 117.5578 111.4003 131.0419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 12 12 12 2 2 2 3 3 3 11 11 11 19 19 16 16 10 13 8 8 8 13 13 13 8 8 8 10 10 10 7 7 5 5 6 6 7 7 7 14 14 14 20 20 20 7 7 7 11 11 11 20 20 20 1 1 1 23 23 23 24 24 24 8 8 30 30 4 4 15 15 16 16 31 31 17 17 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 19 19 8 8 10 10 10 10 10 10 13 13 13 13 13 13 15 15 19 19 19 19 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 21 22 10 21 22 10 21 22 13 23 24 13 23 24 13 23 24 15 17 9 18 15 15 11 14 20 11 14 20 12 25 26 12 25 26 16 30 4 18 4 18 1 21 22 1 21 22 1 21 22 27 28 29 27 28 29 27 28 29 7 25 26 7 25 26 7 25 26 4 17 4 17 18 31 18 31 19 32 19 32 4 9 4 9 -62.9331 174.8557 58.4402 166.1292 43.9181 -72.4975 50.1866 -72.0246 171.5599 63.3331 -57.549 -174.2493 -165.8346 73.2833 -43.417 -49.8688 -170.7509 72.5487 -179.7144 0.0222 -179.9393 -0.0047 163.1354 16.4549 -83.1534 41.6608 160.2803 66.2086 -168.9773 -50.3578 78.5353 -44.3689 -160.6148 -68.1634 168.9324 52.6864 176.1564 -3.1745 -179.9953 0.0855 -0.0018 -179.921 -58.4409 61.3679 -175.9635 175.8104 -64.3808 58.2878 56.5344 176.3432 -60.9882 -67.1277 53.5641 172.527 57.2486 177.9403 -63.0968 176.1325 -63.1757 55.7872 60.0329 -176.9098 -59.4442 177.319 -59.6237 57.8419 -59.2166 63.8407 -178.6937 179.0759 -0.5787 -1.5319 178.8135 -0.0308 179.9204 179.6384 -0.4104 0.0266 179.9685 -179.9234 0.0185 -0.0139 179.9092 -179.9575 -0.0344 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00249 0.00385 0.00427 0.00506 0.00545 0.00679 0.01201 0.01277 0.01494 0.01622 0.01693 0.02132 0.02333 0.02524 0.03056 0.03720 0.03752 0.03990 0.04010 0.04096 0.04429 0.04569 0.04652 0.04710 0.04948 0.05035 0.05317 0.05591 0.06281 0.06803 0.06827 0.08150 0.08945 0.09234 0.09550 0.09795 0.09916 0.10148 0.11650 0.11800 0.12157 0.12631 0.13961 0.14370 0.15074 0.15179 0.16901 0.17477 0.17612 0.17930 0.18984 0.19160 0.20786 0.21782 0.22619 0.23166 0.23825 0.25528 0.26016 0.27252 0.28442 0.29361 0.30562 0.32875 0.33325 0.34146 0.34229 0.34315 0.34338 0.34460 0.34517 0.34625 0.34790 0.34936 0.35065 0.35199 0.37595 0.37918 0.38236 0.39096 0.41407 0.43695 0.44832 0.51680 0.52527 0.55644 0.56662 0.57235 0.70248 0.72096 Angle between quadratic step and forces= 72.30 degrees. 1 2 0.00000564 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 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 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 2.79710 2.78968 3.42990 3.43026 2.57872 2.56766 2.34942 2.34330 2.52955 2.79391 2.77234 2.44953 2.65589 2.92136 2.88462 2.06804 2.06619 2.06596 2.90826 2.06529 2.06420 2.06120 2.06422 2.06170 2.06509 2.06567 2.72089 2.05797 2.62051 2.66246 2.03886 2.59890 2.03876 2.07618 1.88232 1.88040 1.91409 1.91354 1.77273 1.85489 2.00130 2.13783 2.00024 2.14026 2.17282 2.03902 2.07134 1.92495 1.96759 1.84270 1.93891 1.88697 1.89838 1.94513 1.87267 1.83773 1.94441 1.95083 1.90848 1.91392 1.85004 1.87185 1.95185 1.96316 1.90791 1.95482 1.92503 1.87703 1.92031 1.91811 1.86596 1.94958 1.92076 1.90474 1.89516 1.89892 1.89377 2.06232 2.19035 2.03046 2.02159 1.91897 2.34261 1.86260 2.19427 2.22632 1.84401 2.23929 2.19988 2.05177 1.94430 2.28711 -1.09839 3.05181 1.01997 2.89950 0.76651 -1.26532 0.87592 -1.25707 2.99429 1.10537 -1.00442 -3.04122 -2.89436 1.27904 -0.75777 -0.87038 -2.98017 1.26621 -3.13661 0.00039 -3.14053 -0.00008 2.84725 0.28719 -1.45130 0.72712 2.79742 1.15556 -2.94921 -0.87891 1.37070 -0.77438 -2.80326 -1.18968 2.94843 0.91955 3.07451 -0.05541 -3.14151 0.00149 -0.00003 -3.14021 -1.01999 1.07107 -3.07114 3.06847 -1.12366 1.01731 0.98671 3.07777 -1.06444 -1.17160 0.93487 3.01116 0.99918 3.10564 -1.10125 3.07409 -1.10262 0.97367 1.04777 -3.08766 -1.03750 3.09480 -1.04063 1.00953 -1.03352 1.11423 -3.11879 3.12546 -0.01010 -0.02674 3.12088 -0.00054 3.14020 3.13528 -0.00716 0.00046 3.14104 -3.14026 0.00032 -0.00024 3.14001 -3.14085 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 2.79710 2.78968 3.42990 3.43026 2.57872 2.56765 2.34942 2.34330 2.52956 2.79391 2.77235 2.44953 2.65589 2.92136 2.88463 2.06804 2.06619 2.06596 2.90826 2.06529 2.06420 2.06120 2.06422 2.06170 2.06509 2.06567 2.72090 2.05797 2.62051 2.66246 2.03886 2.59890 2.03876 2.07618 1.88232 1.88040 1.91408 1.91354 1.77273 1.85489 2.00130 2.13783 2.00024 2.14026 2.17282 2.03902 2.07134 1.92495 1.96759 1.84270 1.93891 1.88697 1.89838 1.94513 1.87267 1.83773 1.94441 1.95083 1.90848 1.91392 1.85004 1.87185 1.95185 1.96316 1.90791 1.95482 1.92503 1.87703 1.92031 1.91811 1.86596 1.94958 1.92075 1.90474 1.89516 1.89892 1.89377 2.06232 2.19035 2.03046 2.02159 1.91897 2.34261 1.86260 2.19427 2.22632 1.84401 2.23929 2.19988 2.05177 1.94430 2.28711 -1.09839 3.05181 1.01998 2.89950 0.76652 -1.26532 0.87592 -1.25706 2.99429 1.10537 -1.00442 -3.04123 -2.89436 1.27903 -0.75777 -0.87038 -2.98017 1.26621 -3.13660 0.00039 -3.14053 -0.00009 2.84725 0.28719 -1.45130 0.72712 2.79742 1.15556 -2.94921 -0.87891 1.37070 -0.77438 -2.80326 -1.18968 2.94843 0.91955 3.07451 -0.05540 -3.14150 0.00152 -0.00002 -3.14019 -1.01999 1.07107 -3.07114 3.06847 -1.12366 1.01731 0.98671 3.07777 -1.06445 -1.17159 0.93488 3.01117 0.99918 3.10565 -1.10124 3.07410 -1.10261 0.97368 1.04777 -3.08765 -1.03749 3.09480 -1.04063 1.00953 -1.03352 1.11423 -3.11879 3.12546 -0.01010 -0.02674 3.12089 -0.00054 3.14021 3.13528 -0.00716 0.00046 3.14104 -3.14026 0.00032 -0.00024 3.14000 -3.14085 -0.00061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000046 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.842923e-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 1 1 1 1 4 4 5 6 7 7 7 8 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 18 2 3 11 12 16 19 9 9 8 10 13 15 19 11 14 20 21 22 13 23 24 25 26 27 28 29 16 30 17 18 31 19 32 1.4802 1.4762 1.815 1.8152 1.3646 1.3587 1.2433 1.24 1.3386 1.4785 1.4671 1.2962 1.4054 1.5459 1.5265 1.0944 1.0934 1.0933 1.539 1.0929 1.0923 1.0907 1.0923 1.091 1.0928 1.0931 1.4398 1.089 1.3867 1.4089 1.0789 1.3753 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 11 16 8 8 10 7 5 5 6 7 7 7 11 11 14 1 1 1 10 10 21 1 1 1 13 13 23 7 7 7 12 12 25 10 10 10 27 27 28 8 8 16 4 4 15 16 16 18 17 17 19 4 4 9 1 1 1 1 1 1 4 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 11 12 11 12 12 19 10 13 13 15 6 19 19 11 14 20 14 20 20 10 21 22 21 22 22 13 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 16 30 30 15 17 17 18 31 31 19 32 32 9 18 18 118.9563 107.8488 107.7392 109.669 109.6375 101.57 106.2777 114.6659 122.4888 114.6056 122.6278 124.4935 116.8272 118.6793 110.2916 112.7349 105.5789 111.0911 108.1152 108.769 111.448 107.2959 105.294 111.4065 111.7742 109.3476 109.6596 105.9993 107.249 111.8329 112.4806 109.3152 112.0031 110.2962 107.5459 110.0255 109.8996 106.9118 111.7026 110.0512 109.1333 108.5848 108.7999 108.5048 118.1623 125.4977 116.3368 115.8285 109.949 134.2218 106.7191 125.7222 127.5587 105.6539 128.3021 126.044 117.5578 111.4003 131.0419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 12 12 12 2 2 2 3 3 3 11 11 11 19 19 16 16 10 13 8 8 8 13 13 13 8 8 8 10 10 10 7 7 5 5 6 6 7 7 7 14 14 14 20 20 20 7 7 7 11 11 11 20 20 20 1 1 1 23 23 23 24 24 24 8 8 30 30 4 4 15 15 16 16 31 31 17 17 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 19 19 8 8 10 10 10 10 10 10 13 13 13 13 13 13 15 15 19 19 19 19 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 21 22 10 21 22 10 21 22 13 23 24 13 23 24 13 23 24 15 17 9 18 15 15 11 14 20 11 14 20 12 25 26 12 25 26 16 30 4 18 4 18 1 21 22 1 21 22 1 21 22 27 28 29 27 28 29 27 28 29 7 25 26 7 25 26 7 25 26 4 17 4 17 18 31 18 31 19 32 19 32 4 9 4 -62.9331 174.8557 58.4402 166.1292 43.9181 -72.4975 50.1866 -72.0246 171.5599 63.3331 -57.549 -174.2493 -165.8346 73.2833 -43.417 -49.8688 -170.7509 72.5487 -179.7144 0.0222 -179.9393 -0.0047 163.1354 16.4549 -83.1534 41.6608 160.2803 66.2086 -168.9773 -50.3578 78.5353 -44.3689 -160.6148 -68.1634 168.9324 52.6864 176.1564 -3.1745 -179.9953 0.0855 -0.0018 -179.921 -58.4409 61.3679 -175.9635 175.8104 -64.3808 58.2878 56.5344 176.3432 -60.9882 -67.1277 53.5641 172.527 57.2486 177.9403 -63.0968 176.1325 -63.1757 55.7872 60.0329 -176.9098 -59.4442 177.319 -59.6237 57.8419 -59.2166 63.8407 -178.6937 179.0759 -0.5787 -1.5319 178.8135 -0.0308 179.9204 179.6384 -0.4104 0.0266 179.9685 -179.9234 0.0185 -0.0139 179.9092 -179.9575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 32 32 32 1.00e+00 60 F 0.000000 1.480164 0.000000 1.476236 2.546749 0.000000 6.765734 7.859027 7.278340 0.000000 10.023375 11.223500 10.318567 3.476997 0.000000 9.068621 10.182407 9.403040 2.631731 2.197609 0.000000 3.120214 3.716377 4.346951 4.687127 8.033623 7.231719 0.000000 3.986992 4.867540 4.942640 3.552979 6.779302 6.168098 1.338583 0.000000 9.001721 10.165147 9.345886 2.363978 1.243261 1.240020 7.028748 5.834059 0.000000 2.781395 3.200300 4.020517 5.906545 9.104135 8.505035 1.478472 2.372659 8.186517 0.000000 1.815027 2.670598 2.697647 6.333605 9.442006 8.846300 2.482141 3.127795 8.541828 1.545918 0.000000 1.815214 2.668924 2.697293 5.431192 8.799593 7.594735 2.492495 3.209775 7.685316 3.080200 2.812634 0.000000 2.746484 3.162969 3.993098 5.059435 8.529112 7.371139 1.467062 2.460428 7.410564 2.478784 3.035467 1.538985 0.000000 4.158472 4.574910 5.223231 6.179165 9.059528 8.807775 2.502082 2.793600 8.292513 1.526478 2.533449 4.522829 3.824409 0.000000 4.670350 5.635551 5.470001 2.376407 5.768033 4.937986 2.311516 1.296234 4.726202 3.584773 4.165837 3.462700 2.848744 4.082089 0.000000 5.882561 6.959127 6.503860 1.364602 4.434201 3.970228 3.607562 2.348422 3.500223 4.698130 5.196453 4.769821 4.285715 4.845688 1.439835 0.000000 6.627041 7.739413 7.182069 2.253081 4.197224 4.444776 4.358977 3.022460 3.607410 5.146821 5.620647 5.797433 5.323635 4.894825 2.604067 1.386715 0.000000 7.847629 9.013055 8.288852 2.258594 2.870452 3.598188 5.673931 4.342674 2.530794 6.536822 6.946380 6.900947 6.503359 6.296231 3.672730 2.243239 1.408911 0.000000 7.866380 9.021179 8.290683 1.358745 2.257895 2.277198 5.775845 4.526781 1.405436 6.864752 7.259993 6.661892 6.316601 6.903627 3.520137 2.178930 2.218574 1.375277 0.000000 2.915412 2.789571 4.303532 6.728179 10.009150 9.291336 2.062176 3.230915 9.049476 1.094360 2.153959 3.335365 2.603072 2.145402 4.360040 5.577729 6.110930 7.494541 7.756476 0.000000 2.381138 3.568243 2.808054 5.766324 8.690336 8.224873 2.765272 2.931967 7.851522 2.195264 1.093381 3.062230 3.450507 2.834142 3.836924 4.646594 4.954980 6.215620 6.580700 3.074688 0.000000 2.352944 2.842623 2.987331 7.352199 10.368047 9.875774 3.440169 4.103585 9.518072 2.199762 1.093260 3.751391 4.001781 2.791569 5.207735 6.172671 6.459688 7.794565 8.213576 2.518002 1.784021 0.000000 2.362848 2.844903 3.003669 6.057139 9.398195 7.995618 3.444083 4.198599 8.238565 4.045431 3.755775 1.092905 2.194076 5.532304 4.280155 5.577558 6.704503 7.724011 7.336565 4.105422 4.068303 4.584553 0.000000 2.379934 3.565244 2.803345 4.726045 7.968613 6.814069 2.783016 3.031814 6.881337 3.493768 3.066468 1.092327 2.201646 4.756470 3.037873 4.154956 5.170117 6.171025 5.897127 4.025202 2.913974 4.065333 1.782516 0.000000 3.719841 4.139118 4.835024 4.535888 7.999634 6.666915 2.110000 2.691873 6.831837 3.407225 4.053923 2.169757 1.090739 4.587313 2.607000 3.997037 5.196890 6.234931 5.855477 3.556786 4.323352 5.057625 2.530908 2.566439 0.000000 2.923990 2.790387 4.313599 6.056945 9.526875 8.345221 2.076462 3.302313 8.406513 2.648000 3.339668 2.169348 1.092336 4.010763 3.831724 5.264641 6.251921 7.467999 7.312644 2.299038 4.027154 4.112218 2.518841 3.093260 1.753881 0.000000 4.498791 5.201288 5.347564 5.673905 8.328682 8.268151 2.840587 2.630106 7.647864 2.179932 2.776195 4.778226 4.246241 1.091003 3.825869 4.313968 4.138564 5.510694 6.245649 3.066709 2.637929 3.105596 5.851819 4.762304 4.921567 4.669500 0.000000 4.939615 5.212447 6.124112 6.169378 9.001967 8.760741 2.713649 2.953039 8.245380 2.160604 3.483206 5.040749 4.039812 1.092798 4.150249 4.866509 4.906621 6.274072 6.873966 2.498938 3.816779 3.804940 6.000757 5.327897 4.628226 4.133023 1.773260 0.000000 4.437383 4.665277 5.422766 7.238889 10.053940 9.865329 3.427982 3.852341 9.323247 2.149147 2.785264 5.165982 4.604369 1.093104 5.145740 5.898085 5.865736 7.252530 7.927356 2.437300 3.221019 2.599240 6.127922 5.479640 5.468276 4.627684 1.775898 1.774075 0.000000 4.695782 5.577989 5.487724 2.530287 6.000656 4.775727 2.661824 2.122640 4.843481 4.080717 4.603072 3.165405 2.605463 4.851039 1.089029 2.156480 3.497488 4.344928 3.857638 4.684490 4.390170 5.687259 3.753099 2.786131 2.015804 3.587113 4.746508 4.900886 5.889281 0.000000 6.491630 7.558301 7.081054 3.289564 5.106629 5.517144 4.240598 2.974175 4.635187 4.741708 5.236930 5.933011 5.422012 4.216355 3.024872 2.198664 1.078920 2.236588 3.269976 5.729579 4.583882 5.950221 6.928853 5.399265 5.486275 6.266482 3.357036 4.253442 5.103278 4.061038 0.000000 8.741347 9.925420 9.129742 3.293608 2.804972 4.144910 6.601512 5.264667 2.938913 7.349360 7.731068 7.896756 7.513047 6.946249 4.706735 3.295858 2.243485 1.078866 2.191215 8.328744 6.953828 8.506185 8.746562 7.151726 7.286070 8.462648 6.083353 6.913731 7.835655 5.418185 2.735294 0.000000 0.8266279 0.1319092 0.1235032 1 -1327.27194443 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.11D-14 1.01D-09 XBig12= 6.60D+02 2.29D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.11D-14 1.01D-09 XBig12= 1.03D+02 2.15D+00. 96 vectors produced by pass 2 Test12= 2.11D-14 1.01D-09 XBig12= 1.08D+00 1.19D-01. 96 vectors produced by pass 3 Test12= 2.11D-14 1.01D-09 XBig12= 6.69D-03 1.51D-02. 96 vectors produced by pass 4 Test12= 2.11D-14 1.01D-09 XBig12= 2.29D-05 6.02D-04. 79 vectors produced by pass 5 Test12= 2.11D-14 1.01D-09 XBig12= 2.52D-08 1.54D-05. 25 vectors produced by pass 6 Test12= 2.11D-14 1.01D-09 XBig12= 2.16D-11 4.62D-07. 3 vectors produced by pass 7 Test12= 2.11D-14 1.01D-09 XBig12= 1.95D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 587 with 99 vectors. Isotropic polarizability for W= 0.000000 260.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT10657.400S 2021-11-12T01:29:15.000 -19.14953 -14.57715 -14.41071 -14.39495 -10.29763 -10.28156 -10.25363 -10.25010 -10.24120 -10.23688 -10.23249 -10.22880 -10.21258 -10.18833 -8.13033 -6.09469 -6.09372 -6.09324 -1.22383 -1.14802 -1.10530 -1.04648 -1.04319 -1.00192 -0.89055 -0.84415 -0.82882 -0.81634 -0.79961 -0.74161 -0.72027 -0.68667 -0.64738 -0.63555 -0.61385 -0.57899 -0.57323 -0.55389 -0.54174 -0.53204 -0.52797 -0.50851 -0.50758 -0.50037 -0.48773 -0.48418 -0.47535 -0.47231 -0.44177 -0.43911 -0.42975 -0.42881 -0.41793 -0.40791 -0.40311 -0.40111 -0.38999 -0.38161 -0.36652 -0.33714 -0.32376 -0.31598 -0.31549 -0.30851 -0.30690 -0.29865 -0.29440 -0.29129 -0.28731 -0.21809 -0.09884 -0.03918 0.04390 0.05647 0.06245 0.06711 0.07945 0.08803 0.08938 0.09587 0.09767 0.11377 0.11985 0.13243 0.14331 0.15182 0.15341 0.15543 0.16705 0.17351 0.17591 0.18180 0.19101 0.19989 0.20294 0.21649 0.22867 0.23844 0.24745 0.25567 0.27663 0.30058 0.31436 0.33514 0.35049 0.36688 0.38826 0.42226 0.42881 0.43895 0.45093 0.48473 0.48913 0.49519 0.49966 0.50585 0.51301 0.52498 0.52932 0.54368 0.55940 0.56315 0.57384 0.58875 0.59021 0.59671 0.60521 0.60972 0.62055 0.63295 0.64900 0.66086 0.66590 0.67299 0.69599 0.70288 0.73065 0.74872 0.75765 0.76990 0.78011 0.78395 0.78991 0.79662 0.79775 0.80756 0.81037 0.81984 0.82450 0.83656 0.84791 0.86382 0.86591 0.87576 0.88553 0.89019 0.89767 0.90244 0.91449 0.92159 0.92422 0.92829 0.94428 0.95163 0.96645 0.97711 0.98197 0.99104 0.99474 0.99798 1.01399 1.01680 1.02397 1.03554 1.05428 1.05809 1.06779 1.08192 1.10959 1.12790 1.16656 1.17305 1.17800 1.19422 1.21340 1.21657 1.22889 1.26063 1.28076 1.29640 1.30015 1.30862 1.32213 1.32489 1.32711 1.37749 1.38132 1.39790 1.42023 1.44619 1.45946 1.46355 1.50284 1.50524 1.52665 1.55660 1.57777 1.58435 1.59589 1.62225 1.64865 1.67176 1.69629 1.71601 1.74423 1.76295 1.76970 1.78176 1.78470 1.79880 1.80201 1.80779 1.81037 1.81813 1.82308 1.83317 1.84815 1.85310 1.86334 1.87328 1.88433 1.88792 1.90301 1.91415 1.93832 1.94680 1.95195 1.97284 1.97650 1.98554 2.00870 2.02076 2.03571 2.03965 2.05221 2.05732 2.06216 2.07747 2.07914 2.08367 2.09785 2.10538 2.11944 2.12625 2.13358 2.15041 2.15970 2.16707 2.18115 2.18683 2.19789 2.21453 2.23679 2.24839 2.27126 2.28763 2.29201 2.30986 2.32197 2.34621 2.35393 2.36771 2.37145 2.41082 2.41615 2.44225 2.45240 2.45951 2.49939 2.50726 2.51340 2.51974 2.55323 2.56700 2.57158 2.58833 2.60287 2.63770 2.64554 2.64764 2.66003 2.68511 2.69979 2.70761 2.72237 2.73182 2.73464 2.74682 2.77556 2.79531 2.80918 2.81988 2.83557 2.85265 2.86905 2.87178 2.87494 2.88701 2.89656 2.95491 2.96404 3.01970 3.04618 3.07012 3.10412 3.17176 3.21080 3.24044 3.25142 3.29144 3.31067 3.33501 3.36453 3.41701 3.44177 3.47451 3.49553 3.50102 3.55858 3.67205 3.71628 3.82745 3.84858 3.88684 3.97825 4.01956 4.06343 4.07925 4.14735 4.18850 4.31913 4.36191 4.42782 4.48832 4.59063 4.64235 4.65724 4.71205 4.76024 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 S O O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H 1.104371 -0.590730 -0.560931 -0.473592 -0.451823 -0.447787 -0.248772 -0.255047 0.317671 0.042219 -0.392466 -0.391039 -0.104717 -0.319985 0.039385 0.353162 -0.144751 -0.080830 0.528101 0.151970 0.183378 0.192016 0.196581 0.186601 0.169139 0.167951 0.135395 0.130976 0.128781 0.131856 0.144631 0.158286 -0.00000 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 S O O O O O N N N C C C C C C C C C C 1.104371 -0.590730 -0.560931 -0.473592 -0.451823 -0.447787 -0.248772 -0.255047 0.317671 0.194188 -0.017072 -0.007856 0.232373 0.075167 0.171241 0.353162 -0.000120 0.077456 0.528101 0.00000 422.132 70.624 160.653 1.437 -26.447 197.565 478.834 100.244 205.067 1.543 -31.147 255.108 -17.8711 -5.7519 -4.9983 0.0018 0.0019 0.0019 23.2135 30.8496 51.3289 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7393 30.7365 51.0867 70.9157 110.9146 115.2593 127.1316 152.1829 187.7408 230.1784 235.5614 251.3652 264.5069 284.5552 294.7943 305.1979 350.8299 381.1488 401.6234 410.8116 426.0415 468.2308 494.5948 510.0111 560.2290 574.1835 587.1787 603.5795 656.2730 691.4987 739.2298 743.7734 758.2699 811.3421 818.9895 830.8204 865.5425 902.8280 908.1549 920.7719 921.9950 952.1431 983.8806 1004.0018 1009.7768 1042.4873 1043.9730 1088.9689 1106.4585 1111.1484 1147.5490 1179.6772 1187.4399 1220.0813 1225.3489 1233.8790 1266.2594 1275.6680 1283.2651 1304.5332 1347.7149 1357.0693 1369.3980 1380.9218 1414.7353 1418.0533 1430.5852 1442.8175 1447.4328 1453.3901 1490.7614 1502.7731 1508.4230 1528.1402 1565.9517 1611.4814 1629.4513 3068.1042 3082.0039 3088.6339 3093.9190 3101.3015 3142.4482 3147.7260 3153.3941 3155.7707 3159.4655 3161.7564 3288.6302 3300.7955 8.4225 6.4607 6.0711 10.1627 6.3243 4.0472 5.8332 5.0479 8.1250 1.1749 3.6288 4.1514 4.2871 3.0902 3.9503 3.3447 3.8770 6.0016 5.0822 3.5447 3.5210 4.8633 7.0890 4.3410 2.9219 5.9407 5.2735 4.3171 2.9953 4.9726 9.4391 3.3409 3.4551 12.0966 1.3177 3.6554 2.4990 1.5061 1.6490 1.9973 1.3919 2.2235 5.5418 4.3900 1.9031 1.4715 1.5491 4.6050 2.5043 2.3848 1.6425 1.4471 1.8479 1.9176 2.0574 4.0015 4.7669 1.5764 3.3350 1.7799 1.3467 2.3991 1.3381 1.4073 1.9095 1.7624 2.0523 2.1963 1.1042 1.0913 1.0448 1.0855 1.1505 5.5196 12.8676 6.8105 6.4336 1.0357 1.0730 1.0703 1.0593 1.0621 1.1035 1.1019 1.1080 1.0926 1.1027 1.1085 1.0941 1.1027 0.0026 0.0036 0.0093 0.0301 0.0458 0.0317 0.0555 0.0689 0.1687 0.0367 0.1186 0.1545 0.1767 0.1474 0.2023 0.1836 0.2811 0.5137 0.4830 0.3525 0.3766 0.6282 1.0217 0.6653 0.5403 1.1539 1.0712 0.9266 0.7601 1.4009 3.0391 1.0889 1.1705 4.6916 0.5208 1.4866 1.1030 0.7233 0.8013 0.9977 0.6971 1.1877 3.1607 2.6073 1.1433 0.9422 0.9947 3.2174 1.8064 1.7348 1.2744 1.1865 1.5352 1.6818 1.8201 3.5894 4.5033 1.5114 3.2358 1.7847 1.4412 2.6032 1.4784 1.5811 2.2517 2.0880 2.4747 2.6938 1.3630 1.3581 1.3681 1.4444 1.5424 7.5942 18.5911 10.4203 10.0644 5.7441 6.0050 6.0159 5.9743 6.0186 6.4203 6.4327 6.4918 6.4108 6.4851 6.5290 6.9719 7.0783 5.5997 0.1943 5.9119 0.3761 4.0318 6.2236 13.4246 1.2806 3.0624 2.5691 23.4610 8.4734 3.8280 13.7911 22.3650 27.5956 3.0426 40.9324 19.3504 1.8125 45.7640 11.5932 21.8961 42.9068 85.2226 126.6977 0.9599 13.1204 14.2463 6.0695 26.7683 18.6099 33.8089 29.4842 43.9481 30.7455 37.5450 27.7963 89.5148 124.5432 6.0701 17.6791 32.6620 3.1765 27.5441 221.7294 53.4465 467.6029 6.4824 277.9450 149.8602 4.1732 65.4423 12.6499 188.5679 705.6583 212.7066 16.4986 241.1549 141.5793 64.4011 1965.9402 71.0251 125.8105 213.5546 82.6392 0.6639 76.6356 11.3541 14.9267 8.5182 29.5822 94.2321 441.2641 233.2207 81.7897 457.1208 19.9429 13.4387 8.3139 2.1508 25.4166 25.3619 9.3042 1.0395 26.3254 33.9321 3.0683 0.1507 4.8018 0.13 0.06 -0.02 0.05 0.13 0.03 0.26 0.10 -0.08 -0.07 -0.02 0.00 -0.11 0.16 -0.00 -0.19 0.26 0.05 -0.03 -0.12 0.03 -0.02 -0.13 0.02 -0.12 0.15 0.01 -0.04 -0.00 0.05 0.08 0.07 0.00 0.10 -0.10 -0.05 -0.01 -0.14 0.01 -0.09 0.01 0.08 -0.02 -0.16 -0.00 -0.02 -0.14 -0.02 0.03 -0.21 -0.05 -0.00 -0.12 -0.04 -0.06 -0.00 -0.01 -0.09 0.04 0.08 0.14 0.03 -0.04 0.08 0.17 0.02 0.11 -0.12 -0.06 0.16 -0.14 -0.10 -0.03 -0.24 0.00 -0.07 -0.10 0.06 -0.03 -0.03 0.04 -0.17 -0.04 0.11 -0.10 0.10 0.10 -0.04 -0.16 -0.00 0.08 -0.32 -0.07 0.02 -0.14 -0.06 -0.09 -0.03 -0.05 -0.03 -0.12 -0.03 -0.19 -0.03 -0.11 0.02 0.07 0.03 0.08 -0.13 -0.03 -0.03 0.23 0.09 0.01 0.09 0.06 0.03 0.06 0.03 0.04 0.02 0.02 0.02 0.08 0.06 -0.05 0.07 -0.00 -0.07 0.01 -0.02 0.00 0.03 0.04 0.05 0.16 0.10 0.02 0.06 0.02 0.05 -0.03 -0.01 0.11 -0.23 -0.07 0.12 -0.25 -0.07 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