Gaussian 16 GINC-AMBITE ZGHIDA acridine-H2.b3.q3.m2 EM64L-G16RevB.01 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 44 45 245 (6D, 7F) 6-31G(d,p) 57 57 C1[X(C13H7N)] C1[X(C13H7N)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 170.14579999999998 3 2 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;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;-.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.b3.q3.m2.gjf-177058/Gau-14716.inp" -scrdir="/temporal/zghida/acridine-H2.b3.q3.m2.gjf-177058/" chk=acridine-H2.b3.q3.m2.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.b3.q3.m2 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 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 8 17 9 18 10 11 12 13 19 20 1.3646 1.4258 1.1 1.4328 1.1005 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 1.4328 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 1 3 2 2 11 5 5 9 4 4 6 5 6 6 8 7 7 9 4 4 8 9 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 8 17 17 9 18 18 8 10 10 11 10 12 12 13 19 19 12 20 20 4 120.4489 120.9732 118.5779 120.7675 121.1578 118.0746 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 119.5096 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 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 16 5 5 6 6 17 17 7 7 18 18 4 8 9 9 3 3 10 10 11 11 19 19 1 1 1 1 1 1 1 1 2 2 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 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 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 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 7 8 17 9 18 9 18 4 10 4 10 11 11 3 12 13 19 13 19 1 20 1 20 -0.1018 -179.9786 179.9569 0.0801 0.078 179.9999 -179.9793 -0.0574 0.065 -179.9865 179.9455 -0.106 -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 179.7937 0.0089 -179.9202 -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 441 245 737.6218802592 21 1.00e+00 60 F Berny optimization. local minimum Step number 9 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01684 0.01690 0.01711 0.01721 0.01745 0.01775 0.01919 0.01960 0.01986 0.02010 0.02023 0.02109 0.02139 0.02191 0.02228 0.02342 0.02370 0.02706 0.07625 0.11785 0.15948 0.16002 0.16006 0.16028 0.16257 0.17917 0.19538 0.21808 0.22426 0.23907 0.24506 0.24742 0.25548 0.28266 0.28689 0.33590 0.33630 0.33634 0.33661 0.33681 0.33777 0.33939 0.35621 0.38298 0.38913 0.39638 0.40082 0.41242 0.41596 0.43943 0.45032 0.45961 0.48712 0.49240 0.52246 0.55826 0.67272 -1.88426319e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.68452 2.62697 2.05759 2.73908 2.06212 2.76634 2.49565 2.72874 2.74967 2.56934 2.52805 2.06977 2.50655 2.74243 2.06919 2.66087 2.06599 2.66871 2.62380 2.66256 2.74489 2.06092 2.05934 2.09250 2.08761 2.10308 2.10579 2.11596 2.06143 2.07553 2.05964 2.14801 2.07467 2.04781 2.16070 1.84688 2.16585 2.27045 2.58670 1.80531 2.30491 2.17297 2.13240 2.01667 2.13412 2.12041 1.98070 2.18208 2.17885 2.01011 2.07875 2.19433 2.09863 2.10281 2.08174 2.11517 2.10220 2.06581 2.08799 0.00001 -3.14154 -3.14159 0.00005 -0.00002 3.14159 3.14158 -0.00000 0.00000 -3.14159 3.14156 -0.00004 3.14158 -0.00000 -0.00001 3.14159 -3.14157 0.00002 -0.00002 3.14157 3.14155 -0.00004 0.00000 3.14158 -3.14158 0.00000 -3.14159 -0.00002 0.00009 -3.14150 -0.00009 3.14154 0.00003 -3.14155 3.14159 0.00001 -0.00000 -3.14158 3.14158 -0.00000 0.00000 3.14158 -0.00000 3.14158 -0.00001 3.14158 -3.14159 -0.00001 0.00002 -3.14159 -3.14157 0.00002 0.00004 -0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00002 0.00004 0.00005 -0.00007 0.00003 0.00000 0.00006 0.00003 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00003 -0.00000 0.00001 0.00005 -0.00005 0.00003 -0.00006 0.00001 0.00004 0.00004 -0.00001 -0.00003 -0.00000 -0.00003 0.00003 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00012 -0.00008 -0.00001 0.00011 -0.00001 -0.00006 0.00001 -0.00002 0.00016 -0.00008 0.00000 0.00003 -0.00010 -0.00008 -0.00001 -0.00007 0.00001 0.00016 0.00004 0.00001 0.00012 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00003 -0.00003 0.00005 -0.00001 -0.00026 0.00028 -0.00002 0.00006 0.00044 -0.00051 0.00024 -0.00027 0.00001 0.00026 0.00016 -0.00000 -0.00016 0.00006 -0.00006 -0.00000 -0.00001 0.00003 0.00007 -0.00010 -0.00003 -0.00002 0.00005 0.00000 -0.00004 0.00003 0.00008 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00002 0.00005 0.00004 -0.00001 -0.00002 -0.00003 -0.00004 0.00003 0.00002 0.00004 -0.00002 -0.00004 -0.00002 -0.00001 0.00004 0.00004 0.00002 -0.00000 -0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00005 0.00001 -0.00012 0.00001 -0.00004 0.00004 0.00004 0.00004 -0.00009 0.00007 0.00000 0.00025 0.00009 0.00000 0.00007 0.00002 -0.00017 -0.00003 0.00002 -0.00004 0.00001 0.00001 0.00002 -0.00012 0.00011 -0.00002 -0.00006 0.00008 0.00006 -0.00000 -0.00006 0.00000 -0.00002 0.00002 0.00005 0.00007 -0.00012 -0.00003 -0.00010 0.00006 0.00004 0.00011 -0.00006 -0.00005 -0.00003 -0.00005 0.00008 0.00007 0.00001 -0.00003 0.00003 0.00000 0.00005 -0.00006 -0.00003 0.00010 -0.00007 0.00002 0.00004 -0.00004 0.00003 -0.00005 -0.00001 -0.00004 0.00000 -0.00002 -0.00004 -0.00005 0.00003 0.00003 0.00002 0.00001 0.00003 0.00002 -0.00007 -0.00008 -0.00001 -0.00004 0.00007 0.00004 0.00003 0.00005 -0.00006 -0.00003 -0.00001 0.00008 -0.00003 -0.00000 0.00005 -0.00001 -0.00002 -0.00005 0.00004 0.00001 -0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00010 -0.00003 0.00000 -0.00002 -0.00000 -0.00010 0.00005 0.00002 0.00020 -0.00017 0.00007 0.00003 0.00015 0.00001 -0.00001 -0.00000 0.00003 -0.00000 0.00001 0.00004 0.00008 -0.00000 -0.00000 0.00003 -0.00012 0.00009 -0.00004 -0.00002 0.00005 0.00003 0.00005 -0.00007 -0.00025 0.00025 -0.00000 0.00011 0.00052 -0.00063 0.00021 -0.00037 0.00007 0.00030 0.00027 -0.00006 -0.00021 0.00003 -0.00011 0.00007 0.00006 0.00003 0.00004 -0.00007 -0.00003 0.00003 -0.00000 -0.00002 0.00006 -0.00003 0.00009 0.00002 -0.00004 0.00002 -0.00005 -0.00000 -0.00002 0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00002 0.00001 0.00003 0.00002 -0.00005 -0.00006 0.00004 -0.00000 0.00006 0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00005 -0.00007 -0.00002 0.00004 0.00002 0.00002 -0.00003 0.00003 -0.00001 -0.00003 -0.00005 0.00002 0.00000 -0.00002 -0.00000 0.00002 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 2.68462 2.62693 2.05759 2.73906 2.06212 2.76624 2.49570 2.72876 2.74987 2.56917 2.52811 2.06980 2.50671 2.74244 2.06918 2.66087 2.06602 2.66871 2.62381 2.66259 2.74497 2.06091 2.05934 2.09253 2.08749 2.10317 2.10576 2.11594 2.06149 2.07556 2.05969 2.14794 2.07442 2.04806 2.16070 1.84699 2.16636 2.26983 2.58691 1.80494 2.30497 2.17327 2.13267 2.01661 2.13391 2.12044 1.98059 2.18215 2.17891 2.01014 2.07878 2.19426 2.09860 2.10285 2.08174 2.11515 2.10226 2.06578 2.08809 0.00003 -3.14158 -3.14157 -0.00000 -0.00002 3.14156 3.14158 -0.00002 -0.00003 3.14156 3.14159 -0.00001 -3.14158 0.00001 0.00002 -3.14158 3.14156 -0.00004 0.00002 3.14157 -3.14157 -0.00002 -0.00001 3.14159 3.14158 -0.00001 -3.14156 0.00004 0.00002 -3.14152 -0.00006 3.14156 0.00005 -3.14158 -3.14157 -0.00001 -0.00003 3.14155 -3.14159 -0.00000 -0.00002 3.14158 0.00001 -3.14158 0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14158 -3.14158 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000019 0.001324 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.376341e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 8 17 9 18 10 11 12 13 19 20 1.4206 1.3901 1.0888 1.4495 1.0912 1.4639 1.3206 1.444 1.4551 1.3596 1.3378 1.0953 1.3264 1.4512 1.095 1.4081 1.0933 1.4122 1.3885 1.409 1.4525 1.0906 1.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 6 6 8 7 7 9 4 4 8 9 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 8 17 17 9 18 18 8 10 10 11 10 12 12 13 19 19 12 20 20 4 119.8915 119.6112 120.4973 120.653 121.2356 118.1113 118.9192 118.0089 123.0719 118.87 117.3309 123.7992 105.8186 124.0939 130.0874 148.2072 103.4364 132.0616 124.502 122.1774 115.5467 122.2759 121.4904 113.4858 125.0238 124.8391 115.1708 119.1034 125.7258 120.2425 120.4824 119.2751 121.1904 120.4474 118.3622 119.6332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 16 5 5 6 6 17 17 7 7 18 18 4 8 9 9 3 3 10 10 11 11 19 1 1 1 1 1 1 1 1 2 2 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 10 10 11 11 11 11 12 12 12 2 2 2 2 13 13 13 13 3 3 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 11 11 12 12 12 12 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 7 8 17 9 18 9 18 4 10 4 10 11 11 3 12 13 19 13 19 1 20 1 0.0004 -179.9972 -179.9997 0.0026 -0.0009 179.9996 179.9992 -0.0002 0.0001 180.0002 179.9979 -0.0021 -180.0006 -0.0001 -0.0006 -180.0002 180.0011 0.0011 -0.0014 179.9987 -180.0023 -0.0022 0.0 179.9993 180.001 0.0003 -180.0 -0.001 0.0053 -179.9947 -0.0054 179.9969 0.0016 -179.9976 -180.0004 0.0003 -0.0002 180.0007 -180.001 -0.0002 0.0003 179.9995 -0.0001 -180.0006 -0.0004 179.999 -179.9999 -0.0005 0.0009 -179.9996 -179.9985 -DE/DX = 0.0|-DE/DX = 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3.65426 3.67240 3.70344 3.86611 3.89992 3.92780 3.99042 3.99308 4.20587 4.34359 2-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0 0.0 1.0 0.6618 0.7497 -0.0 0.7497 -0.6618 0.0 -0.035 0.0146 0.0205 -4.703 1.956 2.747 -1.678 0.698 0.98 -1.569 0.653 0.916 1 C 13 0.0 -0.0 1.0 0.6667 0.7453 0.0 0.7453 -0.6667 -0.0 -0.0879 0.0276 0.0603 -11.791 3.704 8.087 -4.207 1.322 2.886 -3.933 1.236 2.698 2 C 13 0.0 -0.0 1.0 0.9993 0.0375 -0.0 -0.0375 0.9993 0.0 -0.0436 -0.0369 0.0805 -5.851 -4.95 10.801 -2.088 -1.766 3.854 -1.952 -1.651 3.603 3 C 13 0.0 -0.0 1.0 0.9925 0.1223 -0.0 -0.1223 0.9925 0.0 -0.0389 -0.028 0.067 -5.223 -3.764 8.987 -1.864 -1.343 3.207 -1.742 -1.256 2.998 4 C 13 -0.6754 0.7375 -1.0E-4 0.7375 0.6754 -2.0E-4 1.0E-4 1.0E-4 1.0 -0.0186 0.008 0.0106 -2.493 1.073 1.42 -0.89 0.383 0.507 -0.832 0.358 0.474 5 C 13 -0.2681 0.9634 -0.0011 -6.0E-4 9.0E-4 1.0 0.9634 0.2681 3.0E-4 -0.0028 -0.0021 0.005 -0.381 -0.288 0.67 -0.136 -0.103 0.239 -0.127 -0.096 0.223 6 C 13 -0.3458 0.9383 0.0 0.9383 0.3458 -1.0E-4 1.0E-4 0.0 1.0 -0.0072 0.002 0.0053 -0.97 0.265 0.705 -0.346 0.095 0.252 -0.324 0.089 0.235 7 C 13 -0.0063 1.0 -0.0 6.0E-4 0.0 1.0 1.0 0.0063 -6.0E-4 -0.0304 0.0137 0.0168 -4.085 1.835 2.249 -1.458 0.655 0.803 -1.363 0.612 0.75 8 C 13 0.0 -0.0 1.0 -0.6832 0.7303 0.0 0.7303 0.6832 -0.0 -0.0812 -0.0217 0.1029 -10.896 -2.918 13.813 -3.888 -1.041 4.929 -3.634 -0.973 4.608 9 C 13 0.9992 0.039 -0.0 0.0 0.0 1.0 -0.039 0.9992 -0.0 -0.5683 -0.3998 0.9681 -76.263 -53.643 129.906 -27.213 -19.141 46.354 -25.439 -17.893 43.332 10 C 13 0.0 0.0 1.0 0.6614 0.75 -0.0 0.75 -0.6614 0.0 -0.0683 -0.0293 0.0976 -9.165 -3.934 13.099 -3.27 -1.404 4.674 -3.057 -1.312 4.369 11 C 13 -0.0 -0.0 1.0 -0.1181 0.993 0.0 0.993 0.1181 0.0 -0.0899 0.0204 0.0695 -12.064 2.742 9.322 -4.305 0.978 3.326 -4.024 0.915 3.11 12 C 13 0.0031 1.0 0.0 1.0 -0.0031 -0.0 0.0 -0.0 1.0 -0.0195 -0.0112 0.0307 -2.619 -1.501 4.12 -0.935 -0.535 1.47 -0.874 -0.501 1.374 13 C 13 0.9996 -0.0286 1.0E-4 -1.0E-4 -0.0 1.0 0.0286 0.9996 0.0 -0.0017 -4.0E-4 0.0022 -0.913 -0.235 1.148 -0.326 -0.084 0.41 -0.304 -0.078 0.383 14 H 1 0.3247 0.9458 2.0E-4 -1.0E-4 -1.0E-4 1.0 0.9458 -0.3247 0.0 -0.0036 -0.0018 0.0054 -1.924 -0.954 2.878 -0.687 -0.34 1.027 -0.642 -0.318 0.96 15 H 1 -0.0 0.0 1.0 0.9775 -0.2107 0.0 0.2107 0.9775 -0.0 -0.0026 -0.0021 0.0048 -1.393 -1.142 2.535 -0.497 -0.407 0.905 -0.465 -0.381 0.846 16 H 1 -0.0376 0.9993 -1.0E-4 0.0 1.0E-4 1.0 0.9993 0.0376 -0.0 -0.002 -0.0018 0.0038 -1.046 -0.955 2.001 -0.373 -0.341 0.714 -0.349 -0.319 0.668 17 H 1 0.0 0.0 1.0 0.337 0.9415 -0.0 0.9415 -0.337 0.0 -0.0081 -0.0039 0.0121 -4.347 -2.096 6.443 -1.551 -0.748 2.299 -1.45 -0.699 2.149 18 H 1 -0.1902 0.9818 1.0E-4 0.0 -1.0E-4 1.0 0.9818 0.1902 0.0 -0.01 -0.0076 0.0177 -5.354 -4.071 9.425 -1.911 -1.453 3.363 -1.786 -1.358 3.144 19 H 1 -0.2437 0.9699 0.0 -0.0 -0.0 1.0 0.9699 0.2437 0.0 -0.0023 -0.001 0.0033 -1.241 -0.511 1.752 -0.443 -0.182 0.625 -0.414 -0.17 0.584 20 H 1 2.2457 -1.2130 0.0000 2.5524 76.6213 -31.9992 -72.8631 0.5838 0.0001 -0.0001 86.0349 -22.5855 -63.4494 0.5838 0.0001 -0.0001 43.0748 1.3504 -0.0000 3.1106 -17.7484 0.0006 -2.5028 0.8839 -0.0001 -0.0001 -336.9617 -411.8070 -69.4431 -77.8862 0.0029 21.3886 -0.0003 -0.0000 -0.0001 -221.0239 -475.6750 -117.5347 -0.0006 -0.0006 -0.1083 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -552.8735588 0.780673 0. 0.750263 5.405E-9 3.983E-5 44.6639491,2.5082417,-47.1721908,34.4431004,0.2381601,-0.008589 C01 [X(C13H7N1)] -1.0041324 -0.0102461 -0.0035768 0.000005766 0.000061657 -0.000001297 -0.000042546 -0.000049351 0.000003713 0.000048911 0.000046344 0.000000385 0.000137282 -0.000018844 0.000002923 0.000048452 0.000000571 0.000001389 0.000042513 -0.000021864 -0.000003406 -0.000148546 0.000025849 0.000001671 0.000053648 -0.000047086 0.000000591 -0.000043248 0.000115040 -0.000000235 0.000019649 -0.000055220 -0.000000118 -0.000009230 -0.000033815 -0.000000552 -0.000024880 0.000013587 -0.000000332 0.000038243 -0.000009472 -0.000000677 -0.000000125 -0.000019379 0.000000359 0.000007257 0.000003415 -0.000001442 -0.000040894 -0.000027290 0.000000394 0.000008135 -0.000013383 -0.000000257 0.000002433 0.000010142 -0.000000505 0.000005799 0.000001549 0.000000347 -0.000008856 0.000004725 0.000000328 -0.000099764 0.000012825 -0.000003278 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:1.6982,1.6842,-.0016;.9594,.4708,-.001;-.4899,.4881,-.0062;-2.4834,-.6927,-.0103;-3.1252,-1.9862,-.0091;-4.4403,-1.7408,-.0145;-5.4203,-.8471,-.0204;-4.7184,.4231,-.0213;-3.3126,.503,-.0164;-2.5689,1.7035,-.017;-1.1825,1.7778,-.0122;-.4221,2.964,-.0126;1.0291,2.9027,-.0072;2.7865,1.6514,.0024;1.4621,-.4977,.0034;-2.5856,-2.9394,-.0047;-6.5101,-.9534,-.024;-5.3536,1.3129,-.0259;-.9148,3.9369,-.017;1.5868,3.8389,-.0077;-1.1239,-.6704,-.0054; Gaussian 16 GINC-AMBITE ZGHIDA acridine-H2.b3.q3.m2 EM64L-G16RevB.01 57 C1[X(C13H7N)] UB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/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 0 170.14579999999998 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:1.6982,1.6842,-.0016;.9594,.4708,-.001;-.4899,.4881,-.0062;-2.4834,-.6927,-.0103;-3.1252,-1.9862,-.0091;-4.4403,-1.7408,-.0145;-5.4203,-.8471,-.0204;-4.7184,.4231,-.0213;-3.3126,.503,-.0164;-2.5689,1.7035,-.017;-1.1825,1.7778,-.0122;-.4221,2.964,-.0126;1.0291,2.9027,-.0072;2.7865,1.6514,.0024;1.4621,-.4977,.0034;-2.5856,-2.9394,-.0047;-6.5101,-.9534,-.024;-5.3536,1.3129,-.0259;-.9148,3.9369,-.017;1.5868,3.8389,-.0077;-1.124,-.6704,-.0054; acridine-H2.b3.q3.m2 Redundant internal coordinates found in file. (old form). Charge = 3 Multiplicity = 2 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 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 8 17 9 18 10 11 12 13 19 20 1.4206 1.3901 1.0888 1.4495 1.0912 1.4639 1.3206 1.444 1.4551 1.3596 1.3378 1.0953 1.3264 1.4512 1.095 1.4081 1.0933 1.4122 1.3885 1.409 1.4525 1.0906 1.0898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 6 6 8 7 7 9 4 4 8 9 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 8 17 17 9 18 18 8 10 10 11 10 12 12 13 19 19 12 20 20 4 119.8915 119.6112 120.4973 120.653 121.2356 118.1113 118.9192 118.0089 123.0719 118.87 117.3309 123.7992 105.8186 124.0939 130.0874 148.2072 103.4364 132.0616 124.502 122.1774 115.5467 122.2759 121.4904 113.4858 125.0238 124.8391 115.1708 119.1034 125.7258 120.2425 120.4824 119.2751 121.1904 120.4474 118.3622 119.6332 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 16 5 5 6 6 17 17 7 7 18 18 4 8 9 9 3 3 10 10 11 11 19 19 1 1 1 1 1 1 1 1 2 2 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 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 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 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 7 8 17 9 18 9 18 4 10 4 10 11 11 3 12 13 19 13 19 1 20 1 20 0.0004 -179.9972 -179.9997 0.0026 -0.0009 179.9996 179.9992 -0.0002 0.0001 -179.9998 179.9979 -0.0021 179.9994 -0.0001 -0.0006 179.9998 -179.9989 0.0011 -0.0014 179.9987 179.9977 -0.0022 0.0 179.9993 -179.999 0.0003 -180.0 -0.001 0.0053 -179.9947 -0.0054 179.9969 0.0016 -179.9976 179.9996 0.0003 -0.0002 -179.9993 179.999 -0.0002 0.0003 179.9995 -0.0001 179.9994 -0.0004 179.999 -179.9999 -0.0005 0.0009 -179.9996 -179.9985 0.001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00568 0.00611 0.00925 0.01193 0.01334 0.01374 0.01624 0.01689 0.01977 0.02213 0.02327 0.02365 0.02521 0.02681 0.02881 0.02967 0.03192 0.03682 0.06527 0.08647 0.10740 0.11238 0.11590 0.12438 0.12607 0.12673 0.15183 0.16420 0.17229 0.17954 0.18287 0.18763 0.19194 0.20968 0.22958 0.23117 0.24517 0.29676 0.31805 0.33196 0.34170 0.34400 0.34727 0.34824 0.35559 0.35635 0.35685 0.35867 0.36154 0.37869 0.40814 0.42457 0.46083 0.47637 0.49185 0.54360 0.55354 Angle between quadratic step and forces= 31.71 degrees. 1 2 0.00021980 0.00000007 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.68452 2.62697 2.05759 2.73908 2.06212 2.76634 2.49565 2.72874 2.74967 2.56934 2.52805 2.06977 2.50655 2.74243 2.06919 2.66087 2.06599 2.66871 2.62380 2.66256 2.74489 2.06092 2.05934 2.09250 2.08761 2.10308 2.10579 2.11596 2.06143 2.07553 2.05964 2.14801 2.07467 2.04781 2.16070 1.84688 2.16585 2.27045 2.58670 1.80531 2.30491 2.17297 2.13240 2.01667 2.13412 2.12041 1.98070 2.18208 2.17885 2.01011 2.07875 2.19433 2.09863 2.10281 2.08174 2.11517 2.10220 2.06581 2.08799 0.00001 -3.14154 -3.14159 0.00005 -0.00002 3.14159 3.14158 -0.00000 0.00000 -3.14159 3.14156 -0.00004 3.14158 -0.00000 -0.00001 3.14159 -3.14157 0.00002 -0.00002 3.14157 3.14155 -0.00004 0.00000 3.14158 -3.14158 0.00000 -3.14159 -0.00002 0.00009 -3.14150 -0.00009 3.14154 0.00003 -3.14155 3.14159 0.00001 -0.00000 -3.14158 3.14158 -0.00000 0.00000 3.14158 -0.00000 3.14158 -0.00001 3.14158 -3.14159 -0.00001 0.00002 -3.14159 -3.14157 0.00002 0.00004 -0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00002 0.00004 0.00005 -0.00007 0.00003 0.00000 0.00006 0.00003 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00003 -0.00000 0.00001 0.00005 -0.00005 0.00003 -0.00006 0.00001 0.00004 0.00004 -0.00001 -0.00003 -0.00000 -0.00003 0.00003 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00005 0.00000 -0.00013 -0.00000 -0.00011 0.00009 0.00005 0.00028 -0.00031 0.00009 0.00003 0.00009 0.00017 -0.00004 -0.00004 0.00004 -0.00012 -0.00004 0.00006 0.00007 -0.00000 -0.00000 0.00003 -0.00020 0.00016 -0.00005 -0.00008 0.00013 0.00007 0.00006 -0.00013 -0.00031 0.00030 0.00000 0.00018 0.00061 -0.00080 0.00025 -0.00049 0.00020 0.00030 0.00040 -0.00016 -0.00024 -0.00004 -0.00016 0.00020 0.00013 0.00003 0.00000 -0.00003 -0.00001 0.00006 -0.00004 -0.00004 0.00011 -0.00007 0.00014 -0.00001 -0.00005 -0.00000 -0.00005 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00004 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00004 0.00004 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00002 -0.00009 -0.00009 0.00009 0.00005 -0.00003 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00014 -0.00005 0.00000 -0.00013 -0.00000 -0.00011 0.00009 0.00005 0.00028 -0.00031 0.00009 0.00003 0.00009 0.00017 -0.00004 -0.00004 0.00004 -0.00012 -0.00004 0.00006 0.00007 -0.00000 -0.00000 0.00003 -0.00020 0.00016 -0.00005 -0.00008 0.00013 0.00007 0.00006 -0.00013 -0.00031 0.00030 0.00000 0.00018 0.00061 -0.00080 0.00025 -0.00049 0.00020 0.00030 0.00040 -0.00016 -0.00024 -0.00004 -0.00016 0.00020 0.00013 0.00003 0.00000 -0.00003 -0.00001 0.00006 -0.00004 -0.00004 0.00011 -0.00007 0.00014 -0.00001 -0.00005 -0.00000 -0.00005 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00004 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00004 0.00004 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00002 -0.00009 -0.00009 0.00009 0.00005 -0.00003 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 2.68467 2.62692 2.05759 2.73895 2.06212 2.76623 2.49573 2.72879 2.74995 2.56902 2.52814 2.06980 2.50665 2.74260 2.06915 2.66084 2.06604 2.66859 2.62376 2.66262 2.74496 2.06091 2.05934 2.09253 2.08741 2.10324 2.10574 2.11588 2.06156 2.07560 2.05971 2.14788 2.07437 2.04811 2.16071 1.84707 2.16646 2.26966 2.58695 1.80481 2.30511 2.17327 2.13280 2.01651 2.13388 2.12037 1.98054 2.18227 2.17898 2.01014 2.07875 2.19430 2.09862 2.10287 2.08170 2.11513 2.10232 2.06574 2.08813 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 -0.00000 0.00000 3.14159 3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000019 0.001568 0.000220 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.374385e-07 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 1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 8 17 9 18 10 11 12 13 19 20 1.4206 1.3901 1.0888 1.4495 1.0912 1.4639 1.3206 1.444 1.4551 1.3596 1.3378 1.0953 1.3264 1.4512 1.095 1.4081 1.0933 1.4122 1.3885 1.409 1.4525 1.0906 1.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 6 6 8 7 7 9 4 4 8 9 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 8 17 17 9 18 18 8 10 10 11 10 12 12 13 19 19 12 20 20 4 119.8915 119.6112 120.4973 120.653 121.2356 118.1113 118.9192 118.0089 123.0719 118.87 117.3309 123.7992 105.8186 124.0939 130.0874 148.2072 103.4364 132.0616 124.502 122.1774 115.5467 122.2759 121.4904 113.4858 125.0238 124.8391 115.1708 119.1034 125.7258 120.2425 120.4824 119.2751 121.1904 120.4474 118.3622 119.6332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 16 5 5 6 6 17 17 7 7 18 18 4 8 9 9 3 3 10 10 11 11 19 1 1 1 1 1 1 1 1 2 2 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 10 10 11 11 11 11 12 12 12 2 2 2 2 13 13 13 13 3 3 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 11 11 12 12 12 12 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 7 8 17 9 18 9 18 4 10 4 10 11 11 3 12 13 19 13 19 1 20 1 0.0004 180.0028 180.0003 0.0026 -0.0009 -180.0004 -180.0008 -0.0002 0.0001 -179.9998 -180.0021 -0.0021 179.9994 -0.0001 -0.0006 179.9998 180.0011 0.0011 -0.0014 179.9987 179.9977 -0.0022 0.0 -180.0007 -179.999 0.0003 180.0 -0.001 0.0053 -179.9947 -0.0054 179.9969 0.0016 -179.9976 179.9996 0.0003 -0.0002 180.0007 179.999 -0.0002 0.0003 179.9995 -0.0001 -180.0006 -0.0004 -180.001 -179.9999 -0.0005 0.0009 180.0004 180.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 245 A 245 A 245 441 245 45 44 740.4304221301 21 21 21 1.00e+00 60 F 0.000000 1.420589 0.000000 2.493711 1.449457 0.000000 4.809961 3.634142 2.316965 0.000000 6.061153 4.766707 3.614846 1.443985 0.000000 7.029373 5.835105 4.535807 2.219892 1.337785 0.000000 7.555215 6.514484 5.108014 2.941003 2.562314 1.326410 0.000000 6.539364 5.678034 4.228979 2.498064 2.888473 2.181745 1.451231 0.000000 5.148157 4.272145 2.822710 1.455063 2.496239 2.511228 2.503034 1.408074 0.000000 4.267227 3.737537 2.408261 2.397789 3.731467 3.919882 3.825688 2.501903 1.412220 0.000000 2.882236 2.509189 1.463886 2.792094 4.235803 4.795190 4.984895 3.786516 2.482434 1.388454 0.000000 2.476640 2.850358 2.476803 4.197649 5.640142 6.187137 6.285381 4.991368 3.796221 2.489490 1.408965 0.000000 1.390130 2.432871 2.852667 5.026406 6.415606 7.174716 7.460298 6.259555 4.960748 3.792632 2.481248 1.452533 0.000000 1.088830 2.175359 3.476868 5.767800 6.941296 7.983401 8.578796 7.604805 6.206331 5.355773 3.971064 3.466772 2.157389 0.000000 2.194669 1.091226 2.186832 3.950318 4.822765 6.031874 6.891313 6.248722 4.878425 4.592935 3.488822 3.941290 3.427888 2.524494 0.000000 6.303042 4.919004 4.017379 2.248958 1.095274 2.208257 3.523302 3.981853 3.518249 4.642926 4.921399 6.287280 6.869910 7.066493 4.727089 0.000000 8.621730 7.604150 6.190403 4.035171 3.538998 2.214565 1.094969 2.259473 3.513600 4.753135 5.986927 7.239457 8.468166 9.654731 7.985256 4.398417 0.000000 7.061660 6.369020 4.933193 3.501563 3.981243 3.187385 2.160962 1.093277 2.195908 2.811976 4.197003 5.200587 6.577788 8.147265 7.052170 5.073843 2.544320 0.000000 3.450049 3.940400 3.474906 4.888158 6.322155 6.683239 6.571611 5.178213 4.188241 2.779240 2.175667 1.090590 2.201935 4.350151 5.031503 7.076352 7.431213 5.156438 0.000000 2.157633 3.426050 3.942190 6.091177 7.492372 8.213368 8.429615 7.170989 5.927277 4.672276 3.452139 2.191192 1.089757 2.494941 4.338475 7.959533 9.408872 7.385852 2.503529 0.000000 3.675420 2.375473 1.320638 1.359634 2.395100 3.484816 4.300032 3.757100 2.483317 2.779130 2.448873 3.701501 4.171638 4.547844 2.591809 2.699008 5.393623 4.671607 4.612056 5.261384 0.000000 C13H7N(3+,2) 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:-3.6132,.6654,0;-2.3793,1.3694,0;-1.1195,.6525,0;1.1964,.7205,0;2.3843,1.5415,0;3.4161,.69,0;3.8409,-.5665,0;2.6117,-1.338,0;1.343,-.7272,0;.111,-1.4176,0;-1.138,-.8113,0;-2.3776,-1.481,0;-3.6178,-.7247,0;-4.5496,1.2211,0;-2.3502,2.4602,0;2.3736,2.6367,0;4.8459,-1.0011,0;2.7367,-2.4241,0;-2.4176,-2.5708,0;-4.559,-1.2739,0;-.0039,1.3591,0; 2.2423970 0.4695636 0.3882608 1 -552.873558799 0.7807 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=916754498. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.70D-14 1.52D-09 XBig12= 3.64D+03 3.56D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.70D-14 1.52D-09 XBig12= 4.84D+02 2.33D+00. 63 vectors produced by pass 2 Test12= 2.70D-14 1.52D-09 XBig12= 1.08D+01 1.07D+00. 63 vectors produced by pass 3 Test12= 2.70D-14 1.52D-09 XBig12= 1.30D-01 8.16D-02. 63 vectors produced by pass 4 Test12= 2.70D-14 1.52D-09 XBig12= 1.17D-03 6.30D-03. 63 vectors produced by pass 5 Test12= 2.70D-14 1.52D-09 XBig12= 5.54D-06 2.93D-04. 56 vectors produced by pass 6 Test12= 2.70D-14 1.52D-09 XBig12= 3.03D-08 1.61D-05. 29 vectors produced by pass 7 Test12= 2.70D-14 1.52D-09 XBig12= 1.01D-10 1.06D-06. 3 vectors produced by pass 8 Test12= 2.70D-14 1.52D-09 XBig12= 3.52D-13 6.05D-08. 2 vectors produced by pass 9 Test12= 2.70D-14 1.52D-09 XBig12= 1.75D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 468 with 66 vectors. Isotropic polarizability for W= 0.000000 161.80 Bohr**3. 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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:1.6982,1.6842,-.0016;.9594,.4708,-.001;-.4899,.4881,-.0062;-2.4834,-.6927,-.0103;-3.1252,-1.9862,-.0091;-4.4403,-1.7408,-.0145;-5.4203,-.8471,-.0204;-4.7184,.4231,-.0213;-3.3126,.503,-.0164;-2.5689,1.7035,-.017;-1.1825,1.7778,-.0122;-.4221,2.964,-.0126;1.0291,2.9027,-.0072;2.7865,1.6514,.0024;1.4621,-.4977,.0034;-2.5856,-2.9394,-.0047;-6.5101,-.9534,-.024;-5.3536,1.3129,-.0259;-.9148,3.9369,-.017;1.5868,3.8389,-.0077;-1.124,-.6704,-.0054; chk=acridine-H2.b3.q3.m2.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 acridine-H2.b3.q3.m2 Redundant internal coordinates found in file. (old form). 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0.0211 0.9998 0.0 -0.0015 -5.0E-4 0.002 -0.783 -0.279 1.062 -0.279 -0.1 0.379 -0.261 -0.093 0.354 14 H 1 0.3206 0.9472 2.0E-4 -1.0E-4 -2.0E-4 1.0 0.9472 -0.3206 0.0 -0.0033 -0.0019 0.0052 -1.771 -1.013 2.784 -0.632 -0.361 0.993 -0.591 -0.338 0.929 15 H 1 -0.0 0.0 1.0 0.9789 -0.2044 0.0 0.2044 0.9789 -0.0 -0.0026 -0.0021 0.0047 -1.384 -1.116 2.501 -0.494 -0.398 0.892 -0.462 -0.372 0.834 16 H 1 -0.037 0.9993 -1.0E-4 0.0 1.0E-4 1.0 0.9993 0.037 -0.0 -0.0019 -0.0018 0.0037 -1.031 -0.935 1.966 -0.368 -0.333 0.701 -0.344 -0.312 0.656 17 H 1 0.0 0.0 1.0 0.3295 0.9442 -0.0 0.9442 -0.3295 0.0 -0.0081 -0.0039 0.012 -4.308 -2.101 6.409 -1.537 -0.75 2.287 -1.437 -0.701 2.138 18 H 1 -0.1887 0.982 1.0E-4 0.0 -1.0E-4 1.0 0.982 0.1887 0.0 -0.0099 -0.0077 0.0177 -5.292 -4.13 9.422 -1.888 -1.474 3.362 -1.765 -1.377 3.143 19 H 1 -0.2319 0.9727 0.0 -0.0 -0.0 1.0 0.9727 0.2319 0.0 -0.0022 -0.001 0.0032 -1.182 -0.512 1.695 -0.422 -0.183 0.605 -0.394 -0.171 0.565 20 H 1 2.1857 -1.1724 0.0000 2.4803 77.5124 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-AMBITE ZGHIDA 2020-01-31T00:00:00.000 0 acridine-H2.b3.q3.m2 3 2 Version=EM64L-G16RevB.01 State=2-A HF=-553.0177009 S2=0.778176 S2-1=0. S2A=0.75024 RMSD=7.642e-09 Dipole=-0.9757265,-0.0127926,-0.0034697 Quadrupole=44.9315265,2.4881633,-47.4196898,34.781555,0.2391198,-0.0079735 PG=C01 [X(C13H7N1)] 0 1.6982192149 1.6842002326 -0.0015764715 0 0.9594329027 0.4708300464 -0.0009977468 0 -0.4899116037 0.4880994927 -0.0062440732 0 -2.4833915901 -0.6927264311 -0.01027318 0 -3.1252034632 -1.9862370078 -0.0091282096 0 -4.4402751061 -1.7408254264 -0.0144735677 0 -5.4203253279 -0.8470524143 -0.0204104947 0 -4.7183646178 0.4231133497 -0.0212740184 0 -3.3125638566 0.5029503422 -0.0164391719 0 -2.5689358983 1.70352635 -0.0169544336 0 -1.1824775935 1.7777815757 -0.0121648598 0 -0.4221170085 2.9639659651 -0.0125935858 0 1.0291136362 2.9026945699 -0.0072120963 0 2.7865491367 1.6514323234 0.0024113782 0 1.4620865749 -0.4977227087 0.0034221759 0 -2.5855969213 -2.9393535284 -0.0046697445 0 -6.5101088075 -0.9534265245 -0.0240332768 0 -5.3536295986 1.3128731187 -0.0259121522 0 -0.914803059 3.9369139102 -0.0169691035 0 1.586791254 3.8389449181 -0.0076972001 0 -1.1239499173 -0.6703825835 -0.0054321676