31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 43 46 245 (6D, 7F) 6-31G(d,p) 57 C1[X(C13H7N)] 170.14579999999998 3 4 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;-2.6836,-2.9334,-.0098;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/acridine-H2.b7.q3.m4.gjf-177840/Gau-15930.inp" -scrdir="/temporal/zghida/acridine-H2.b7.q3.m4.gjf-177840/" chk=acridine-H2.b7.q3.m4.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 acridine-H2.b7.q3.m4 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 1 1 1 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 15 7 8 16 9 17 10 11 18 12 13 19 20 1.3646 1.4258 1.1 1.4328 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.3646 1.1 1.4328 1.1005 1.3991 1.3991 1.101 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 13 1 2 2 11 5 5 9 4 4 6 5 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 11 21 21 9 21 21 6 15 15 7 8 16 16 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.4489 120.9732 118.5779 120.7675 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.4476 118.5627 120.9896 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 120.9759 119.499 119.5251 119.5096 118.7949 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 2 2 14 14 1 1 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 15 5 5 6 6 16 16 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 13 13 13 13 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 12 20 12 20 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 7 8 16 9 17 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.1018 179.9569 0.078 179.9999 -179.9793 -0.0574 0.065 -179.9865 -179.9353 -0.0041 0.115 -179.9538 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 179.9717 0.0013 179.9091 -0.0673 179.8829 -179.9728 -0.0226 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.9991 179.7937 -0.1107 0.0089 -179.9202 179.9133 -0.0159 -0.0189 179.9695 179.9107 -0.1009 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 245 A 245 A 441 245 738.9086398065 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7605,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;-2.6836,-2.9334,-.0098;-6.4394,-.7987,-.0178;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; 0.000000 1.364646 0.000000 2.432210 1.432804 0.000000 4.867377 3.754853 2.435168 0.000000 6.162073 4.946686 3.754872 1.432841 0.000000 7.299544 6.162013 4.867338 2.432174 1.364623 0.000000 7.437418 6.478764 5.072250 2.820023 2.422192 1.425805 0.000000 6.478743 5.688385 4.255772 2.462948 2.808827 2.422199 1.364618 0.000000 5.072225 4.255736 2.823311 1.428777 2.462990 2.820069 2.432188 1.432841 0.000000 4.218957 3.741848 2.442982 2.443039 3.741976 4.219047 3.714519 2.473299 1.399091 0.000000 2.819932 2.462821 1.428733 2.823415 4.255879 5.072330 4.867350 3.754855 2.435166 1.399139 0.000000 2.422128 2.808747 2.462976 4.255837 5.688491 6.478800 6.161932 4.946558 3.754781 2.473263 1.432797 0.000000 1.425753 2.422193 2.820134 5.072383 6.478925 7.437529 7.299521 6.161988 4.867342 3.714540 2.432177 1.364663 0.000000 1.100009 2.148801 3.438446 5.856898 7.091047 8.282251 8.492819 7.565830 6.151660 5.318656 3.919540 3.402626 2.177897 0.000000 6.366960 5.054379 4.090050 2.179105 1.100457 2.151054 3.430697 3.909224 3.450530 4.618002 4.887353 6.294227 6.905158 7.187887 0.000000 8.492876 7.565875 6.151723 3.919607 3.402539 2.177763 1.099994 2.148935 3.438530 4.618786 5.856986 7.091040 8.282334 9.558332 4.320147 0.000000 6.904831 6.294000 4.887164 3.450460 3.909220 3.430726 2.151091 1.100455 2.179042 2.694862 4.089920 5.054090 6.366707 8.004745 5.009569 2.500380 0.000000 4.865544 4.625740 3.441573 3.441443 4.625600 4.865269 4.065544 2.706699 2.164834 1.100955 2.165159 2.707114 4.066000 5.943161 5.580560 4.785977 2.459346 0.000000 3.430716 3.909167 3.450463 4.887161 6.294043 6.904815 6.366564 5.053996 4.089761 2.694745 2.178994 1.100482 2.151193 4.320388 7.021068 7.187653 4.919041 2.459696 0.000000 2.177927 3.402686 3.919746 6.151829 7.566021 8.492939 8.282240 7.090980 5.856887 4.618690 3.438455 2.148865 1.100014 2.478182 8.005078 9.231601 7.187651 4.786297 2.500310 0.000000 3.714613 2.473359 1.399130 1.399097 2.473328 3.714530 4.219003 3.741910 2.442978 2.807175 2.443031 3.741978 4.219151 4.618725 2.695002 5.318679 4.617881 3.908131 4.617901 5.318853 0.000000 C13H7N(3+,4) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.6258,-.7681,.0036;2.4488,-1.4588,.0018;1.1936,-.7679,-.0004;-1.2416,-.7662,-.0021;-2.4979,-1.4553,-.0027;-3.6738,-.7628,.0021;-3.6727,.663,.0043;-2.4957,1.3536,.0017;-1.2405,.6626,-.0019;-.0224,1.3509,-.0029;1.1947,.6608,-.0021;2.4508,1.35,-.0015;3.6269,.6576,.0011;4.5914,-1.295,.006;-2.4851,-2.5556,-.004;-4.6384,1.1896,.0067;-2.4812,2.4539,.0015;-.0219,2.4519,-.0028;2.4378,2.4504,-.0033;4.5932,1.1831,.0027;-.0245,-1.4563,-.002; 2.2495900 0.4649860 0.3853381 129 -552.782232770 4.1107 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 0.01461 0.33141 -0.00024 0.04862 0.04558 0.55900 0.05595 0.03227 -0.00291 0.01134 -0.00456 0.00091 0.04403 0.00187 0.00811 0.00244 -0.00243 -0.00534 -0.00747 -0.00508 -0.09336 5.47443 124.19116 -0.08821 18.21990 17.08020 209.47354 20.96496 12.09200 -1.08871 4.24951 -1.70870 0.34237 16.50122 2.79318 12.07969 3.63439 -3.61739 -7.94982 -11.13300 -7.57480 -10.05493 1.95341 44.31449 -0.03148 6.50131 6.09464 74.74537 7.48082 4.31473 -0.38848 1.51633 -0.60971 0.12217 5.88805 0.99667 4.31033 1.29684 -1.29078 -2.83669 -3.97253 -2.70288 -3.58785 1.82607 41.42571 -0.02942 6.07751 5.69734 69.87285 6.99316 4.03346 -0.36316 1.41748 -0.56996 0.11420 5.50421 0.93170 4.02935 1.21230 -1.20663 -2.65177 -3.71357 -2.52668 -3.35396 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.017663 -0.339177 0.033646 -0.023954 -0.037164 0.417693 -0.230068 -0.064556 -0.028679 -0.033355 -0.000978 -0.018828 -0.155848 0.015821 -0.011161 0.015049 -0.013935 -0.001807 -0.001402 0.014526 0.153345 -0.034697 0.356617 -0.184087 -0.131728 -0.094348 -0.296460 -0.137550 -0.104390 -0.111452 -0.055285 -0.138608 -0.041168 -0.134491 -0.005413 0.029073 0.006583 0.026582 0.008524 0.006628 -0.007852 -0.893381 0.052360 -0.017440 0.150441 0.155682 0.131513 -0.121233 0.367617 0.168946 0.140131 0.088640 0.139585 0.059997 0.290339 -0.010407 -0.017913 -0.021632 -0.012648 -0.006717 -0.005227 -0.006674 0.740036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.034937 0.084180 -0.045992 0.051547 -0.050197 0.612040 0.034409 0.054455 0.005966 0.001657 -0.019754 -0.015074 0.005052 -0.004159 -0.021527 -0.039187 0.008734 0.002774 -0.002800 0.019519 -0.128595 -0.000121 -0.000431 0.000012 -0.000150 -0.000128 0.000532 0.001242 0.000895 0.000539 -0.000200 -0.000142 -0.000013 -0.000885 0.000109 -0.000072 -0.000087 0.000022 -0.000013 0.000006 0.000018 -0.000307 0.000762 -0.002393 0.000031 0.000232 -0.000548 -0.002087 -0.000343 -0.000418 -0.000512 0.000263 0.000437 -0.000030 0.000693 -0.000039 0.000136 0.000108 -0.000006 -0.000039 -0.000003 0.000049 0.004979 -14.90773 -10.80903 -10.80040 -10.78847 -10.76118 -10.75579 -10.74605 -10.74288 -10.73599 -10.73427 -10.72683 -10.72512 -10.72247 -10.71621 -1.47577 -1.39621 -1.37376 -1.33308 -1.28685 -1.27739 -1.25125 -1.18531 -1.15255 -1.12181 -1.10829 -1.06441 -1.04742 -1.01360 -0.98248 -0.97444 -0.96580 -0.94965 -0.93413 -0.93260 -0.91276 -0.89655 -0.89142 -0.87343 -0.85863 -0.84996 -0.83327 -0.78564 -0.78325 -0.77945 -0.75766 -0.73953 -0.71015 -0.60398 -0.54635 -0.51813 -0.49906 -0.46142 -0.37047 -0.34910 -0.33597 -0.32641 -0.32272 -0.29101 -0.28599 -0.28050 -0.27131 -0.26446 -0.24608 -0.23988 -0.19933 -0.19788 -0.18918 -0.17877 -0.16859 -0.14669 -0.13125 -0.08253 -0.05813 -0.04036 -0.02255 -0.00323 0.00795 0.01963 0.02135 0.02531 0.03653 0.04552 0.06227 0.06249 0.06600 0.08580 0.08684 0.10276 0.10773 0.11037 0.12145 0.12687 0.13040 0.13809 0.14228 0.14282 0.15718 0.16910 0.19794 0.20836 0.23345 0.23781 0.24657 0.27892 0.31883 0.33065 0.35155 0.36256 0.36589 0.36979 0.37495 0.39574 0.40877 0.41036 0.42093 0.43186 0.43744 0.46463 0.48907 0.50883 0.54269 0.55667 0.57989 0.59562 0.59969 0.63335 0.65961 0.68089 0.69442 0.70362 0.71592 0.72269 0.77135 0.78388 0.80500 0.82073 0.84082 0.84348 0.85212 0.88183 0.89187 0.89409 0.91907 0.93139 0.93236 0.94393 0.98542 1.05245 1.10133 1.15197 1.18618 1.20354 1.20915 1.21800 1.27697 1.28505 1.29018 1.30181 1.30719 1.31117 1.31916 1.35824 1.36989 1.37437 1.39599 1.40088 1.41769 1.43607 1.45062 1.49204 1.51861 1.52250 1.55752 1.56480 1.57816 1.58124 1.63706 1.67494 1.69418 1.70164 1.74110 1.74683 1.75790 1.77078 1.78342 1.80222 1.81461 1.82477 1.89882 1.90452 1.91934 1.92395 1.93086 1.96613 1.98955 1.99433 2.00747 2.01093 2.03228 2.04463 2.06327 2.06422 2.09226 2.09853 2.11966 2.14641 2.15827 2.18257 2.19554 2.21200 2.21261 2.23493 2.28363 2.32107 2.34953 2.42728 2.46041 2.51505 2.55582 2.58331 2.63340 2.64602 2.73993 2.74416 2.76484 2.81057 2.87036 2.92387 3.04728 3.21075 3.24996 3.53255 3.54891 3.56359 3.60347 3.62480 3.63285 3.71154 3.76208 3.84968 3.86965 3.93702 3.97783 4.20315 4.34961 -14.91037 -10.80769 -10.78919 -10.78582 -10.75569 -10.74480 -10.74200 -10.74071 -10.73525 -10.72855 -10.72383 -10.72094 -10.72034 -10.71575 -1.47359 -1.38403 -1.36473 -1.32127 -1.27400 -1.26367 -1.23681 -1.17459 -1.14237 -1.11818 -1.09681 -1.05724 -1.04000 -1.00697 -0.97437 -0.96866 -0.95901 -0.93191 -0.92950 -0.92510 -0.90726 -0.88733 -0.86903 -0.86591 -0.85446 -0.82663 -0.80875 -0.79398 -0.75174 -0.71276 -0.67517 -0.64440 -0.57688 -0.57684 -0.51533 -0.49076 -0.47290 -0.42914 -0.34788 -0.33997 -0.32992 -0.32276 -0.29870 -0.28413 -0.28054 -0.27710 -0.26808 -0.25770 -0.24111 -0.23076 -0.19537 -0.19115 -0.18024 -0.17143 -0.16223 -0.14341 -0.11694 -0.07596 -0.04969 -0.03286 -0.01296 0.00595 0.01430 0.02651 0.03205 0.03906 0.04405 0.05533 0.06670 0.07235 0.07487 0.09776 0.10422 0.11119 0.12225 0.12691 0.13337 0.13585 0.13970 0.15238 0.15639 0.15771 0.18020 0.18212 0.21397 0.21492 0.24406 0.24802 0.26593 0.29114 0.31963 0.34095 0.35421 0.36280 0.36608 0.37199 0.37871 0.40232 0.41372 0.41803 0.42516 0.43593 0.44140 0.47056 0.49533 0.51284 0.54941 0.56172 0.58644 0.60179 0.60356 0.64056 0.66649 0.68973 0.70689 0.70891 0.72144 0.73756 0.77985 0.78830 0.81449 0.83055 0.85129 0.85791 0.86473 0.89462 0.90400 0.90772 0.93752 0.93814 0.95640 0.98658 0.99125 1.05951 1.10692 1.15610 1.19736 1.21450 1.22508 1.22950 1.28460 1.29491 1.29807 1.30680 1.31409 1.32294 1.34154 1.36819 1.37807 1.38388 1.40472 1.40643 1.42985 1.44638 1.46297 1.50605 1.53127 1.53596 1.57889 1.57980 1.58940 1.61244 1.64876 1.68778 1.70218 1.72121 1.75214 1.75352 1.76978 1.78464 1.79776 1.80966 1.82807 1.83083 1.90777 1.91646 1.92462 1.93042 1.93816 1.97671 1.99798 2.00000 2.01567 2.01994 2.03991 2.05068 2.06879 2.07497 2.10367 2.11222 2.12539 2.16095 2.16525 2.19191 2.20551 2.21949 2.22109 2.23994 2.28850 2.32865 2.36123 2.43194 2.46857 2.52002 2.55964 2.58927 2.63969 2.65226 2.74254 2.74574 2.76740 2.81402 2.87144 2.92909 3.04874 3.21913 3.25328 3.54495 3.55609 3.58971 3.61400 3.63210 3.64053 3.71973 3.76324 3.86186 3.88009 3.94524 3.98807 4.21389 4.35712 4-A. -0.6177 0.7864 -0.0059 0.7864 0.6176 -0.0088 0.0033 0.0101 0.9999 -0.0621 0.0098 0.0524 -8.339 1.312 7.027 -2.976 0.468 2.507 -2.782 0.438 2.344 1 C 13 0.993 -0.1184 4.0E-4 3.0E-4 0.0063 1.0 0.1184 0.9929 -0.0063 -0.3492 -0.0175 0.3667 -46.861 -2.342 49.204 -16.721 -0.836 17.557 -15.631 -0.781 16.413 2 C 13 0.1985 0.9801 -1.0E-4 0.9801 -0.1985 -1.0E-4 1.0E-4 1.0E-4 1.0 -0.1934 0.043 0.1504 -25.953 5.765 20.188 -9.261 2.057 7.203 -8.657 1.923 6.734 3 C 13 -0.3724 0.9281 -9.0E-4 0.9281 0.3724 3.0E-4 -6.0E-4 7.0E-4 1.0 -0.1524 -0.0033 0.1557 -20.452 -0.439 20.891 -7.298 -0.157 7.454 -6.822 -0.146 6.969 4 C 13 0.5025 0.8646 0.0021 0.8646 -0.5025 -0.0012 -0.0 -0.0024 1.0 -0.1235 -0.008 0.1315 -16.576 -1.072 17.648 -5.915 -0.382 6.297 -5.529 -0.358 5.887 5 C 13 -0.498 0.8672 0.0039 0.0025 -0.0031 1.0 0.8672 0.498 -6.0E-4 -0.648 -0.1212 0.7692 -86.953 -16.267 103.22 -31.027 -5.805 36.831 -29.004 -5.426 34.43 6 C 13 0.9493 -0.3143 -0.0021 0.3143 0.9493 -1.0E-4 0.002 -5.0E-4 1.0 -0.2415 -0.1262 0.3676 -32.402 -16.929 49.331 -11.562 -6.041 17.603 -10.808 -5.647 16.455 7 C 13 -0.5729 0.8196 0.0027 0.8196 0.5729 -0.0025 0.0036 -8.0E-4 1.0 -0.1425 -0.0265 0.1689 -19.117 -3.555 22.671 -6.821 -1.268 8.09 -6.377 -1.186 7.562 8 C 13 -0.0715 0.9974 0.0022 0.9974 0.0715 -0.003 0.0031 -0.002 1.0 -0.1119 -0.0283 0.1401 -15.013 -3.791 18.805 -5.357 -1.353 6.71 -5.008 -1.265 6.273 9 C 13 -0.0749 0.9972 -0.0019 0.9972 0.0749 0.0015 -0.0016 0.0018 1.0 -0.0554 -0.0332 0.0886 -7.436 -4.459 11.895 -2.653 -1.591 4.244 -2.48 -1.487 3.968 10 C 13 0.1393 0.9902 -0.0015 0.9902 -0.1393 0.0015 -0.0012 0.0017 1.0 -0.1414 0.0018 0.1396 -18.973 0.242 18.731 -6.77 0.086 6.684 -6.329 0.081 6.248 11 C 13 0.4498 0.8931 3.0E-4 0.8931 -0.4498 -0.0 -1.0E-4 -3.0E-4 1.0 -0.0488 -0.0112 0.06 -6.543 -1.508 8.051 -2.335 -0.538 2.873 -2.183 -0.503 2.686 12 C 13 0.9757 -0.2192 0.0023 0.2192 0.9757 -0.0011 -0.002 0.0016 1.0 -0.157 -0.1334 0.2903 -21.066 -17.895 38.961 -7.517 -6.385 13.902 -7.027 -5.969 12.996 13 C 13 -0.0034 0.0051 1.0 0.1856 0.9826 -0.0043 0.9826 -0.1856 0.0042 -0.0104 -0.0062 0.0166 -5.553 -3.307 8.86 -1.981 -1.18 3.162 -1.852 -1.103 2.956 14 H 1 0.9173 0.3982 0.0047 -0.0032 -0.0044 1.0 -0.3983 0.9173 0.0027 -0.0205 -0.0179 0.0384 -10.942 -9.557 20.499 -3.904 -3.41 7.315 -3.65 -3.188 6.838 15 H 1 0.668 0.7441 -0.0031 0.0035 0.001 1.0 0.7441 -0.6681 -0.0019 -0.0286 -0.0216 0.0502 -15.259 -11.542 26.801 -5.445 -4.118 9.563 -5.09 -3.85 8.94 16 H 1 0.9793 -0.2021 -0.0075 0.0074 -0.0015 1.0 0.2021 0.9794 -0.0 -0.0157 -0.0126 0.0284 -8.397 -6.748 15.145 -2.996 -2.408 5.404 -2.801 -2.251 5.052 17 H 1 0.0013 0.0023 1.0 0.9698 -0.2439 -7.0E-4 0.2439 0.9698 -0.0026 -0.0067 -0.0025 0.0092 -3.584 -1.337 4.92 -1.279 -0.477 1.756 -1.195 -0.446 1.641 18 H 1 -0.0015 -1.0E-4 1.0 0.954 0.2998 0.0015 -0.2998 0.954 -4.0E-4 -0.0052 -0.0023 0.0075 -2.789 -1.217 4.006 -0.995 -0.434 1.429 -0.93 -0.406 1.336 19 H 1 -0.5013 0.8653 -0.0027 -0.0024 0.0017 1.0 0.8653 0.5013 0.0012 -0.0192 -0.0067 0.0258 -10.224 -3.561 13.785 -3.648 -1.271 4.919 -3.41 -1.188 4.598 20 H 1 1.1819 2.1945 0.0115 2.4926 68.1730 -33.5335 -72.8097 -3.7039 0.0064 -0.0071 80.8964 -20.8101 -60.0863 -3.7039 0.0064 -0.0071 52.7116 21.0943 0.0077 0.1385 10.0488 0.4489 -1.7043 -0.1165 -0.0190 -0.1460 -509.9856 -426.8031 -69.2890 -118.2436 0.1399 11.2358 -0.0305 -0.0116 0.0059 -273.3555 -473.3974 -119.5859 0.0566 0.0515 -0.1695 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)