Gaussian 16 GINC-CIBELES04 ZGHIDA acridine-H2.c1.q2.m1 EM64L-G16RevB.01 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 45 45 245 (6D, 7F) 6-31G(d,p) 57 57 C1[X(C13H7N)] C1[X(C13H7N)] RB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 170.14579999999998 2 1 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;-5.1834,-2.935,-.0105;-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.c1.q2.m1.gjf-175930/Gau-2572.inp" -scrdir="/temporal/zghida/acridine-H2.c1.q2.m1.gjf-175930/" chk=acridine-H2.c1.q2.m1.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.c1.q2.m1 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 6 7 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 9 10 11 18 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 1.1 1.3646 1.4328 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 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 7 4 4 8 9 9 11 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 6 6 7 8 9 9 9 10 10 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 17 17 8 9 8 10 10 11 18 18 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 120.9594 118.5939 120.4476 120.765 118.7868 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 D53 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 4 16 16 5 17 6 7 7 4 4 8 8 9 9 18 18 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 5 5 6 6 7 8 8 9 9 9 9 10 10 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 6 6 7 7 8 9 9 10 10 10 10 11 11 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 17 7 17 8 8 9 4 10 11 18 11 18 3 12 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 -179.854 179.9717 -0.0429 0.0013 -179.9844 -0.0673 -0.0283 -179.9193 -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|estimate D2E/DX2 245 A 245 A 441 245 739.0016335280 21 1.00e+00 60 F Berny optimization. local minimum Step number 8 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01684 0.01690 0.01696 0.01744 0.01787 0.01832 0.01958 0.01988 0.01996 0.02014 0.02067 0.02101 0.02109 0.02141 0.02174 0.02228 0.02341 0.02345 0.06774 0.13368 0.16000 0.16002 0.16003 0.16008 0.16064 0.16379 0.20458 0.22015 0.22617 0.23367 0.23966 0.24684 0.24937 0.26012 0.31974 0.33591 0.33631 0.33638 0.33659 0.33681 0.33698 0.33969 0.37261 0.38269 0.38513 0.39369 0.40125 0.41085 0.41684 0.43176 0.44357 0.45640 0.47971 0.48832 0.49816 0.51476 0.72506 -3.19730825e-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 D53 2.67842 2.62370 2.05207 2.68163 2.05420 2.72806 2.54282 2.70722 2.77454 2.54414 2.71461 2.05576 2.58051 2.05168 2.38565 2.63134 2.66486 2.67052 2.05616 2.65587 2.69664 2.05544 2.05261 2.09459 2.08738 2.10122 2.10033 2.11619 2.06667 2.08701 2.04298 2.15319 2.12399 2.03753 2.12166 2.13568 2.05440 2.09310 1.87826 2.15548 2.24945 2.35103 2.13363 1.94378 2.07690 2.26250 2.06820 2.09777 2.11721 2.06602 2.07591 2.14126 2.10331 2.09721 2.08267 2.10522 2.09980 2.07816 2.08039 -0.00000 3.14159 -3.14158 0.00002 0.00000 -3.14159 3.14158 -0.00001 -0.00001 3.14157 3.14158 -0.00002 -3.14156 0.00002 0.00005 -3.14156 -3.14155 0.00003 0.00011 -3.14152 3.14156 -0.00007 -0.00017 3.14150 3.14157 0.00006 -3.14153 -0.00008 0.00001 3.14147 -3.14155 -0.00009 -0.00006 -3.14152 -0.00001 0.00013 -3.14155 0.00003 3.14152 -3.14148 0.00002 -0.00007 3.14153 -3.14157 0.00003 -0.00002 -3.14156 3.14156 0.00002 0.00001 -3.14159 3.14155 -0.00005 0.00002 -0.00000 -0.00001 0.00007 -0.00001 0.00005 -0.00009 0.00005 -0.00014 0.00004 -0.00006 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00005 0.00004 -0.00001 -0.00005 0.00011 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00005 -0.00002 0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00003 -0.00001 0.00004 -0.00004 0.00001 0.00003 -0.00001 0.00001 -0.00000 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 0.00000 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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00005 0.00010 -0.00004 0.00025 -0.00005 0.00007 -0.00014 0.00010 -0.00043 -0.00000 -0.00028 -0.00003 0.00002 -0.00004 -0.00032 0.00016 0.00017 0.00014 -0.00005 0.00002 -0.00006 -0.00002 -0.00003 0.00001 0.00017 -0.00018 -0.00003 0.00015 -0.00012 -0.00006 -0.00004 0.00010 -0.00001 0.00011 -0.00009 0.00001 0.00011 -0.00012 -0.00006 0.00025 -0.00018 0.00015 -0.00016 0.00008 0.00018 -0.00026 -0.00007 -0.00004 0.00011 -0.00019 0.00007 0.00012 -0.00005 -0.00006 0.00011 0.00006 -0.00016 0.00010 0.00007 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00009 -0.00005 -0.00002 0.00002 0.00010 0.00006 0.00003 -0.00001 -0.00004 0.00003 0.00002 0.00006 -0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00006 -0.00001 -0.00002 0.00003 -0.00007 -0.00002 0.00003 0.00003 -0.00002 -0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00011 0.00001 -0.00001 0.00002 0.00007 -0.00014 0.00004 -0.00012 0.00013 0.00006 -0.00000 0.00005 0.00001 0.00028 0.00004 -0.00004 -0.00001 0.00000 -0.00015 0.00024 -0.00001 0.00000 -0.00005 -0.00002 0.00007 0.00004 0.00006 -0.00011 -0.00000 -0.00007 0.00007 0.00015 -0.00021 0.00006 -0.00000 -0.00022 0.00023 -0.00007 0.00011 -0.00004 0.00001 -0.00000 -0.00008 0.00003 0.00005 -0.00005 -0.00009 0.00014 -0.00000 -0.00001 0.00001 -0.00001 0.00010 -0.00009 0.00002 0.00005 -0.00008 -0.00011 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00005 -0.00005 -0.00004 -0.00004 0.00008 0.00008 0.00013 0.00007 0.00001 -0.00006 -0.00003 0.00009 -0.00006 0.00009 -0.00006 0.00009 0.00009 -0.00008 0.00001 -0.00012 -0.00005 -0.00002 0.00007 -0.00010 -0.00001 0.00006 0.00005 -0.00003 -0.00004 0.00003 -0.00001 0.00004 -0.00000 -0.00002 -0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00003 0.00024 -0.00003 0.00014 -0.00028 0.00014 -0.00055 0.00013 -0.00022 -0.00003 0.00007 -0.00003 -0.00004 0.00020 0.00013 0.00013 -0.00004 -0.00013 0.00019 -0.00003 -0.00002 -0.00004 0.00015 -0.00011 0.00001 0.00021 -0.00022 -0.00006 -0.00011 0.00017 0.00014 -0.00011 -0.00003 0.00001 -0.00011 0.00010 -0.00014 0.00036 -0.00022 0.00016 -0.00017 -0.00000 0.00021 -0.00021 -0.00012 -0.00013 0.00024 -0.00019 0.00006 0.00014 -0.00005 0.00004 0.00002 0.00009 -0.00011 0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00002 -0.00005 -0.00004 -0.00007 -0.00006 -0.00013 -0.00009 0.00007 0.00010 0.00023 0.00013 0.00003 -0.00007 -0.00007 0.00012 -0.00005 0.00015 -0.00008 0.00011 0.00012 -0.00009 0.00000 -0.00018 -0.00007 -0.00004 0.00010 -0.00016 -0.00002 0.00010 0.00008 -0.00004 -0.00006 0.00004 -0.00003 0.00005 -0.00002 -0.00003 -0.00002 0.00004 0.00005 2.67840 2.62369 2.05204 2.68187 2.05417 2.72821 2.54253 2.70736 2.77399 2.54426 2.71438 2.05572 2.58058 2.05165 2.38561 2.63153 2.66499 2.67065 2.05612 2.65573 2.69682 2.05541 2.05258 2.09456 2.08753 2.10110 2.10034 2.11641 2.06644 2.08695 2.04287 2.15336 2.12413 2.03743 2.12163 2.13569 2.05429 2.09321 1.87812 2.15584 2.24923 2.35118 2.13347 1.94378 2.07711 2.26229 2.06809 2.09765 2.11745 2.06583 2.07596 2.14139 2.10325 2.09725 2.08268 2.10531 2.09969 2.07819 2.08035 0.00000 -3.14159 -3.14159 -0.00000 0.00001 -3.14159 -3.14158 0.00000 -0.00001 3.14158 3.14159 -0.00001 3.14159 -0.00000 -0.00000 -3.14159 3.14157 -0.00003 -0.00002 3.14158 -3.14156 0.00003 0.00006 -3.14156 -3.14158 -0.00001 3.14158 0.00003 -0.00004 -3.14157 3.14155 0.00002 0.00006 3.14158 -0.00001 -0.00005 3.14157 -0.00002 -3.14156 3.14155 -0.00000 0.00002 -3.14157 3.14157 -0.00003 0.00002 -3.14159 -3.14157 0.00001 -0.00002 3.14158 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000028 0.000724 0.000160 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.588689e-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 6 7 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 9 10 11 18 12 13 19 20 1.4174 1.3884 1.0859 1.4191 1.087 1.4436 1.3456 1.4326 1.4682 1.3463 1.4365 1.0879 1.3655 1.0857 1.2624 1.3924 1.4102 1.4132 1.0881 1.4054 1.427 1.0877 1.0862 -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 = -0.0001|-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 = 0.0001|-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 5 7 6 7 4 4 8 9 9 11 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 6 6 7 8 9 9 9 10 10 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 17 17 8 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.0113 119.5979 120.3909 120.3399 121.2489 118.4112 119.5771 117.0542 123.3686 121.6958 116.7421 121.5621 122.3656 117.7085 119.9259 107.6161 123.4998 128.8841 134.7039 122.2482 111.3704 118.9977 129.6319 118.4994 120.1936 121.307 118.3744 118.9407 122.685 120.5107 120.1613 119.3279 120.6204 120.3096 119.0701 119.1978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 16 16 5 17 6 7 7 4 4 8 8 9 9 18 18 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 5 5 6 6 7 8 8 9 9 9 9 10 10 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 6 6 7 7 8 9 9 10 10 10 10 11 11 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 17 7 17 8 8 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 -0.0002 -180.0001 -179.9991 0.001 0.0003 -179.9996 -180.0009 -0.0008 -0.0005 179.9987 179.9994 -0.0014 180.002 0.0012 0.0028 -179.9979 180.0026 0.0018 0.0062 180.0044 -180.002 -0.0038 -0.0097 -180.0054 -180.0011 0.0032 180.0034 -0.0048 0.0004 -180.007 180.0023 -0.0051 -0.0035 180.0044 -0.0008 0.0074 180.0025 0.0015 -180.0039 180.0067 0.0013 -0.0043 -180.0035 180.0012 0.0019 -0.0012 -179.998 -180.002 0.0012 0.0005 180.0004 179.9973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.14579999999998 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;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; 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2.2551254 0.4763020 0.3932452 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 7 0.016860023 0.050745613 -0.000175770 -0.020504136 -0.053160268 0.000198082 -0.030908694 -0.025690565 -0.000241065 0.033290142 -0.000397728 -0.000079336 0.055826152 0.008509745 0.000353228 -0.089965402 -0.014019942 -0.000071143 0.096310301 0.074878215 -0.000221476 -0.025437355 -0.107006573 0.000280225 -0.033171434 0.030361301 -0.000034694 -0.003884398 0.020619847 0.000029994 0.017293812 0.016342577 0.000065522 -0.057326517 -0.003465090 -0.000359075 0.058239829 -0.008344916 0.000476508 -0.009274099 -0.001965676 -0.000031399 -0.004471933 0.006976553 -0.000109477 -0.006573661 0.005756438 -0.000066730 0.007758809 0.004960272 -0.000039955 0.003605903 -0.008096864 -0.000010163 0.006014465 -0.005997184 0.000064273 -0.005678783 -0.007114601 -0.000056519 -0.008003025 0.016108846 0.000028967 0.107006573 0.030330132 11 -553.513460339 PT2699.600S 2020-01-30T13:50:41.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N -0.046733 0.009322 0.263141 0.281241 0.020383 -0.058834 0.153647 0.112703 0.053043 0.005720 0.102183 -0.040722 -0.038003 0.234387 0.237207 0.251618 0.240168 0.232221 0.221816 0.234542 -0.469050 2.00000 -14.71006 -10.58695 -10.58238 -10.57677 -10.57370 -10.57209 -10.57022 -10.56971 -10.56477 -10.56294 -10.55649 -10.55594 -10.54618 -10.54040 -1.30491 -1.21338 -1.19635 -1.15378 -1.10445 -1.09632 -1.06507 -1.01123 -0.97236 -0.94700 -0.92945 -0.88322 -0.87178 -0.84562 -0.81120 -0.80029 -0.78393 -0.77731 -0.76622 -0.76247 -0.75549 -0.72857 -0.71077 -0.69910 -0.69314 -0.67224 -0.64715 -0.62487 -0.59330 -0.59010 -0.58512 -0.51484 -0.42378 -0.40045 -0.35401 -0.33780 -0.30910 -0.27203 -0.19200 -0.18059 -0.17959 -0.15835 -0.13751 -0.12968 -0.12617 -0.11365 -0.10820 -0.09498 -0.08907 -0.06214 -0.04196 -0.03889 -0.01518 -0.01170 -0.00190 0.02866 0.03534 0.09913 0.11479 0.14068 0.14269 0.16381 0.16753 0.19164 0.19485 0.19658 0.20515 0.22813 0.22886 0.24247 0.24330 0.25205 0.25614 0.27430 0.27622 0.28138 0.28925 0.29783 0.29837 0.29996 0.30702 0.32560 0.33836 0.36441 0.36480 0.37592 0.40620 0.40962 0.44759 0.47435 0.48520 0.49714 0.50307 0.51168 0.51406 0.52652 0.53382 0.55176 0.57167 0.57832 0.58346 0.59081 0.60754 0.64131 0.66373 0.67783 0.69935 0.71164 0.73973 0.74867 0.77964 0.81954 0.84156 0.86720 0.87209 0.88390 0.89029 0.91735 0.92136 0.96849 0.97311 1.00363 1.00748 1.01853 1.04935 1.05345 1.05535 1.06350 1.08960 1.10927 1.14838 1.15009 1.20463 1.21866 1.26371 1.31422 1.35820 1.38028 1.41091 1.43483 1.45152 1.45451 1.46234 1.47271 1.47936 1.50619 1.52723 1.54619 1.54904 1.56474 1.57853 1.58742 1.61325 1.61470 1.62231 1.65982 1.66759 1.71039 1.72313 1.75091 1.78326 1.81368 1.81914 1.85657 1.89657 1.89758 1.90764 1.91531 1.93570 1.96244 1.99172 2.01153 2.02484 2.03909 2.05463 2.07287 2.10404 2.10833 2.11452 2.12121 2.14910 2.16875 2.19129 2.20332 2.22664 2.22778 2.24222 2.26894 2.27420 2.30259 2.31676 2.32138 2.34013 2.37136 2.39938 2.40142 2.41622 2.44686 2.47692 2.49896 2.58544 2.59479 2.67816 2.68912 2.74674 2.78211 2.84822 2.91397 2.92385 2.92925 2.97113 2.98352 3.03385 3.13006 3.25724 3.34247 3.49436 3.71687 3.75709 3.78170 3.78344 3.79462 3.81835 3.89897 4.03460 4.04672 4.06660 4.14070 4.18018 4.38452 4.54419 1-A. Mulliken charges: 1 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 -0.040145 0.000735 0.263711 0.271327 -0.027080 -0.012510 0.156688 0.082342 0.074747 0.023649 0.113648 -0.053537 -0.031617 0.230966 0.237051 0.245832 0.248723 0.235320 0.225211 0.232019 -0.477082 2.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2936 0.2825 -0.0000 1.3241 20.8541 -46.4534 -74.7347 6.7155 -0.0000 0.0001 54.2988 -13.0088 -41.2900 6.7155 -0.0000 0.0001 12.7937 0.5337 0.0000 18.6444 -36.3246 -0.0028 0.1817 -1.2800 0.0007 0.0004 -1224.0861 -501.0284 -72.3157 127.1068 -0.0006 37.9545 0.0011 0.0000 0.0001 -375.3366 -484.4284 -122.5104 -0.0001 -0.0002 1.8934 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -553.5134603 9.352E-9 6.179E-5 21.0474425,9.650037,-30.6974795,24.8696813,0.1330473,-0.0245029 C01 [X(C13H7N1)] 0.3669184 0.3698113 0.0003381 0.000029566 0.000016655 -0.000001786 0.000086680 -0.000013805 0.000001207 -0.000146711 -0.000139560 -0.000000986 -0.000139120 0.000166391 0.000017799 -0.000080068 -0.000046411 -0.000005364 0.000082048 -0.000062847 -0.000010083 0.000013091 0.000039077 0.000000808 -0.000045692 -0.000050437 0.000007518 0.000145127 -0.000132076 -0.000008774 -0.000030875 0.000075600 -0.000011458 0.000079363 0.000105879 0.000003340 -0.000151864 -0.000014440 0.000005486 0.000113115 -0.000014692 -0.000001334 -0.000013171 0.000010525 0.000001027 -0.000027943 -0.000001201 -0.000000521 0.000006780 0.000020856 0.000000014 -0.000022211 0.000026896 0.000005300 -0.000011725 -0.000024013 0.000002988 0.000010546 -0.000007305 -0.000001807 -0.000004721 -0.000009234 0.000000113 0.000107784 0.000054141 -0.000003488 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:1.6519,1.6553,-.001;.893,.4583,-.0003;-.5251,.5086,-.0063;-2.5256,-.6699,-.0108;-3.1677,-1.9505,-.0093;-4.597,-2.0941,-.0147;-5.1383,-.8404,-.0209;-4.6665,.3306,-.0226;-3.2965,.5796,-.0177;-2.6057,1.809,-.0187;-1.1927,1.7886,-.013;-.4167,2.9603,-.0135;1.0083,2.8855,-.0075;2.7365,1.6028,.0036;1.376,-.5156,.0047;-2.5335,-2.8344,-.004;-5.1028,-3.0548,-.0138;-3.1576,2.7467,-.0239;-.899,3.9352,-.0184;1.5851,3.8059,-.008;-1.1793,-.6673,-.0053; Gaussian 16 GINC-CIBELES04 ZGHIDA acridine-H2.c1.q2.m1 EM64L-G16RevB.01 57 C1[X(C13H7N)] RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check 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 0 170.14579999999998 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:1.6519,1.6553,-.001;.893,.4583,-.0003;-.5251,.5086,-.0063;-2.5256,-.6699,-.0108;-3.1677,-1.9505,-.0093;-4.597,-2.0941,-.0147;-5.1383,-.8404,-.0209;-4.6665,.3306,-.0226;-3.2965,.5796,-.0177;-2.6057,1.809,-.0187;-1.1927,1.7886,-.013;-.4167,2.9603,-.0135;1.0083,2.8855,-.0075;2.7365,1.6028,.0036;1.376,-.5156,.0047;-2.5335,-2.8344,-.004;-5.1028,-3.0548,-.0138;-3.1576,2.7468,-.0239;-.899,3.9352,-.0184;1.5851,3.8059,-.008;-1.1793,-.6673,-.0053; acridine-H2.c1.q2.m1 Redundant internal coordinates found in file. (old form). Charge = 2 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 9 10 11 18 12 13 19 20 1.4174 1.3884 1.0859 1.4191 1.087 1.4436 1.3456 1.4326 1.4682 1.3463 1.4365 1.0879 1.3655 1.0857 1.2624 1.3924 1.4102 1.4132 1.0881 1.4054 1.427 1.0877 1.0862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 7 6 7 4 4 8 9 9 11 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 6 6 7 8 9 9 9 10 10 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 17 17 8 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.0113 119.5979 120.3909 120.3399 121.2489 118.4112 119.5771 117.0542 123.3686 121.6958 116.7421 121.5621 122.3656 117.7085 119.9259 107.6161 123.4998 128.8841 134.7039 122.2482 111.3704 118.9977 129.6319 118.4994 120.1936 121.307 118.3744 118.9407 122.685 120.5107 120.1613 119.3279 120.6204 120.3096 119.0701 119.1978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 4 16 16 5 17 6 7 7 4 4 8 8 9 9 18 18 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 5 5 6 6 7 8 8 9 9 9 9 10 10 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 6 6 7 7 8 9 9 10 10 10 10 11 11 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 17 7 17 8 8 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.0002 179.9999 -179.9991 0.001 0.0003 -179.9996 179.9991 -0.0008 -0.0005 179.9987 179.9994 -0.0014 -179.998 0.0012 0.0028 -179.9979 -179.9974 0.0018 0.0062 -179.9956 179.998 -0.0038 -0.0097 179.9946 179.9989 0.0032 -179.9966 -0.0048 0.0004 179.993 -179.9977 -0.0051 -0.0035 -179.9956 -0.0008 0.0074 -179.9975 0.0015 179.9961 -179.9933 0.0013 -0.0043 179.9965 -179.9988 0.0019 -0.0012 -179.998 179.998 0.0012 0.0005 -179.9996 179.9973 -0.0028 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01023 0.01132 0.01182 0.01321 0.01402 0.01499 0.01690 0.01903 0.02204 0.02348 0.02417 0.02511 0.02639 0.02814 0.02862 0.03041 0.03157 0.03648 0.06638 0.09669 0.10890 0.11357 0.11440 0.11700 0.12500 0.12707 0.14424 0.17643 0.18107 0.18482 0.19556 0.19711 0.20283 0.21918 0.23443 0.24820 0.30393 0.30649 0.33950 0.34350 0.35832 0.36118 0.36191 0.36286 0.36438 0.36518 0.36593 0.36762 0.36828 0.39990 0.43582 0.46677 0.47506 0.48074 0.49694 0.53144 0.74941 Angle between quadratic step and forces= 28.49 degrees. 1 2 0.00020381 0.00000004 0.00000003 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 D53 2.67842 2.62370 2.05207 2.68163 2.05420 2.72806 2.54282 2.70722 2.77454 2.54414 2.71461 2.05576 2.58051 2.05168 2.38565 2.63134 2.66486 2.67052 2.05616 2.65587 2.69664 2.05544 2.05261 2.09459 2.08738 2.10122 2.10033 2.11619 2.06667 2.08701 2.04298 2.15319 2.12399 2.03753 2.12166 2.13568 2.05440 2.09310 1.87826 2.15548 2.24945 2.35103 2.13363 1.94378 2.07690 2.26250 2.06820 2.09777 2.11721 2.06602 2.07591 2.14126 2.10331 2.09721 2.08267 2.10522 2.09980 2.07816 2.08039 -0.00000 3.14159 -3.14158 0.00002 0.00000 -3.14159 3.14158 -0.00001 -0.00001 3.14157 3.14158 -0.00002 -3.14156 0.00002 0.00005 -3.14156 -3.14155 0.00003 0.00011 -3.14152 3.14156 -0.00007 -0.00017 3.14150 3.14157 0.00006 -3.14153 -0.00008 0.00001 3.14147 -3.14155 -0.00009 -0.00006 -3.14152 -0.00001 0.00013 -3.14155 0.00003 3.14152 -3.14148 0.00002 -0.00007 3.14153 -3.14157 0.00003 -0.00002 -3.14156 3.14156 0.00002 0.00001 -3.14159 3.14155 -0.00005 0.00002 -0.00001 -0.00001 0.00007 -0.00001 0.00005 -0.00009 0.00005 -0.00014 0.00004 -0.00006 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00005 0.00004 -0.00001 -0.00005 0.00011 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00005 -0.00002 0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00003 -0.00001 0.00004 -0.00004 0.00001 0.00003 -0.00001 0.00001 -0.00000 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 -0.00000 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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00004 -0.00004 0.00034 -0.00003 0.00025 -0.00040 0.00004 -0.00065 0.00030 -0.00015 -0.00004 0.00008 -0.00003 -0.00009 0.00028 0.00005 0.00022 -0.00004 -0.00027 0.00042 -0.00004 -0.00002 -0.00009 0.00014 -0.00006 0.00006 0.00026 -0.00032 -0.00009 -0.00012 0.00020 0.00022 -0.00019 -0.00003 -0.00002 -0.00019 0.00021 -0.00011 0.00038 -0.00027 0.00005 -0.00007 -0.00008 0.00027 -0.00019 -0.00013 -0.00013 0.00026 -0.00023 0.00006 0.00017 -0.00007 0.00017 -0.00010 0.00012 -0.00001 -0.00011 -0.00008 0.00000 0.00000 -0.00002 -0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00005 -0.00004 -0.00005 -0.00003 -0.00011 -0.00008 0.00003 0.00007 0.00017 0.00009 0.00002 -0.00006 -0.00006 0.00008 -0.00001 0.00012 -0.00004 0.00009 0.00006 -0.00008 0.00001 -0.00013 -0.00004 -0.00003 0.00007 -0.00012 -0.00002 0.00007 0.00006 -0.00002 -0.00003 0.00002 -0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00005 0.00005 -0.00006 -0.00004 -0.00004 0.00034 -0.00003 0.00025 -0.00040 0.00004 -0.00065 0.00030 -0.00015 -0.00004 0.00008 -0.00003 -0.00009 0.00028 0.00005 0.00022 -0.00004 -0.00027 0.00042 -0.00004 -0.00002 -0.00009 0.00014 -0.00006 0.00006 0.00026 -0.00032 -0.00009 -0.00012 0.00020 0.00022 -0.00019 -0.00003 -0.00002 -0.00019 0.00021 -0.00011 0.00038 -0.00027 0.00005 -0.00007 -0.00008 0.00027 -0.00019 -0.00013 -0.00013 0.00026 -0.00023 0.00006 0.00017 -0.00007 0.00017 -0.00010 0.00012 -0.00001 -0.00011 -0.00008 0.00000 0.00000 -0.00002 -0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00005 -0.00004 -0.00005 -0.00003 -0.00011 -0.00008 0.00003 0.00007 0.00017 0.00009 0.00002 -0.00006 -0.00006 0.00008 -0.00001 0.00012 -0.00004 0.00009 0.00006 -0.00008 0.00001 -0.00013 -0.00004 -0.00003 0.00007 -0.00012 -0.00002 0.00007 0.00006 -0.00002 -0.00003 0.00002 -0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00005 0.00005 2.67836 2.62366 2.05203 2.68198 2.05417 2.72831 2.54242 2.70727 2.77390 2.54444 2.71445 2.05572 2.58059 2.05164 2.38556 2.63162 2.66491 2.67074 2.05611 2.65559 2.69706 2.05540 2.05258 2.09451 2.08752 2.10116 2.10039 2.11645 2.06635 2.08693 2.04287 2.15339 2.12421 2.03734 2.12163 2.13566 2.05421 2.09331 1.87815 2.15586 2.24918 2.35108 2.13356 1.94370 2.07717 2.26231 2.06807 2.09764 2.11747 2.06579 2.07596 2.14143 2.10324 2.09738 2.08256 2.10534 2.09979 2.07806 2.08031 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 3.14159 0.00000 0.00000 3.14159 0.00000 -0.00000 -3.14159 -0.00000 3.14159 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 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000028 0.000954 0.000204 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.069252e-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 6 7 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 9 10 11 18 12 13 19 20 1.4174 1.3884 1.0859 1.4191 1.087 1.4436 1.3456 1.4326 1.4682 1.3463 1.4365 1.0879 1.3655 1.0857 1.2624 1.3924 1.4102 1.4132 1.0881 1.4054 1.427 1.0877 1.0862 -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 = -0.0001|-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 = 0.0001|-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 5 7 6 7 4 4 8 9 9 11 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 6 6 7 8 9 9 9 10 10 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 17 17 8 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.0113 119.5979 120.3909 120.3399 121.2489 118.4112 119.5771 117.0542 123.3686 121.6958 116.7421 121.5621 122.3656 117.7085 119.9259 107.6161 123.4998 128.8841 134.7039 122.2482 111.3704 118.9977 129.6319 118.4994 120.1936 121.307 118.3744 118.9407 122.685 120.5107 120.1613 119.3279 120.6204 120.3096 119.0701 119.1978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 16 16 5 17 6 7 7 4 4 8 8 9 9 18 18 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 5 5 6 6 7 8 8 9 9 9 9 10 10 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 6 6 7 7 8 9 9 10 10 10 10 11 11 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 17 7 17 8 8 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 -0.0002 179.9999 180.0009 0.001 0.0003 180.0004 179.9991 -0.0008 -0.0005 179.9987 179.9994 -0.0014 -179.998 0.0012 0.0028 -179.9979 180.0026 0.0018 0.0062 -179.9956 179.998 -0.0038 -0.0097 179.9946 -180.0011 0.0032 -179.9966 -0.0048 0.0004 -180.007 180.0023 -0.0051 -0.0035 180.0044 -0.0008 0.0074 -179.9975 0.0015 179.9961 180.0067 0.0013 -0.0043 179.9965 180.0012 0.0019 -0.0012 -179.998 179.998 0.0012 0.0005 180.0004 179.9973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 744.6931395988 21 21 21 1.00e+00 60 F 0.000000 1.417358 0.000000 2.460606 1.419060 0.000000 4.781029 3.599952 2.321775 0.000000 6.019244 4.721448 3.609792 1.432599 0.000000 7.287496 6.054367 4.832629 2.513803 1.436507 0.000000 7.234325 6.169546 4.806340 2.618271 2.261767 1.365546 0.000000 6.455789 5.560988 4.145179 2.363162 2.729434 2.425652 1.262432 0.000000 5.063985 4.191288 2.772273 1.468224 2.533435 2.973226 2.325636 1.392444 0.000000 4.260442 3.750485 2.453604 2.480265 3.801355 4.381734 3.665128 2.536235 1.410182 0.000000 2.847757 2.473891 1.443627 2.796556 4.228671 5.163760 4.741191 3.767335 2.426407 1.413178 0.000000 2.445868 2.824160 2.454153 4.198346 5.628928 6.559138 6.061246 4.997621 3.736440 2.473332 1.405424 0.000000 1.388401 2.430040 2.828691 5.012971 6.389621 7.497794 7.187728 6.223456 4.883527 3.770999 2.459262 1.427000 0.000000 1.085908 2.169902 3.440324 5.731936 6.891046 8.212692 8.245124 7.511555 6.119191 5.346284 3.933663 3.433086 2.152279 0.000000 2.188393 1.087034 2.159460 3.904629 4.764931 6.178101 6.522386 6.101454 4.799142 4.610676 3.450735 3.911006 3.420968 2.517649 0.000000 6.138057 4.752153 3.899905 2.164502 1.087859 2.192306 3.280393 3.816636 3.498246 4.644017 4.813501 6.169283 6.727760 6.889289 4.545475 0.000000 8.234778 6.949217 5.801097 3.511368 2.227984 1.085702 2.214684 3.413359 4.058524 5.467364 6.224703 7.625037 8.522536 9.118577 6.958635 2.578726 0.000000 4.931821 4.652431 3.455356 3.474671 4.697331 5.050329 4.097649 2.848631 2.171605 1.088072 2.186084 2.749210 4.168253 6.004163 5.585410 5.615975 6.118972 0.000000 3.421310 3.911646 3.446995 4.883966 6.307878 7.073037 6.385740 5.214133 4.124071 2.726455 2.166657 1.087690 2.177129 4.319487 4.998577 6.964173 8.156715 2.552173 0.000000 2.151658 3.418490 3.914816 6.077106 7.465033 8.545725 8.172667 7.152671 5.851438 4.642303 3.433098 2.173100 1.086192 2.485928 4.326606 7.813939 9.581128 4.859559 2.487517 0.000000 3.662015 2.358257 1.345601 1.346300 2.366560 3.703619 3.962795 3.627183 2.457127 2.857830 2.455931 3.706939 4.172350 4.526256 2.559781 2.555445 4.592837 3.945868 4.611078 5.258515 0.000000 C13H7N(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:3.4931,-.8781,0;2.2057,-1.4709,0;1.0423,-.6583,0;-1.2774,-.561,0;-2.5122,-1.2873,0;-3.7902,-.6314,0;-3.5636,.7152,0;-2.5314,1.442,-.0001;-1.2459,.9069,0;.002,1.5638,.0001;1.1772,.7791,0;2.4653,1.3413,0;3.6211,.5044,0;4.3752,-1.5115,0;2.0821,-2.5509,0;-2.4599,-2.3739,0;-4.7367,-1.1632,0;.048,2.6509,.0001;2.5899,2.4218,0;4.6053,.9638,0;-.1457,-1.2902,0; 2.2551254 0.4763020 0.3932452 1 -553.513460339 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 ints in memory in canonical form, NReq=462680059. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.36D-14 1.52D-09 XBig12= 2.71D+03 4.47D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.36D-14 1.52D-09 XBig12= 4.50D+02 3.25D+00. 63 vectors produced by pass 2 Test12= 1.36D-14 1.52D-09 XBig12= 5.66D+00 4.19D-01. 63 vectors produced by pass 3 Test12= 1.36D-14 1.52D-09 XBig12= 2.51D-02 1.91D-02. 63 vectors produced by pass 4 Test12= 1.36D-14 1.52D-09 XBig12= 4.72D-05 9.57D-04. 59 vectors produced by pass 5 Test12= 1.36D-14 1.52D-09 XBig12= 4.67D-08 2.65D-05. 20 vectors produced by pass 6 Test12= 1.36D-14 1.52D-09 XBig12= 4.36D-11 6.55D-07. 3 vectors produced by pass 7 Test12= 1.36D-14 1.52D-09 XBig12= 4.93D-14 3.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 397 with 66 vectors. Isotropic polarizability for W= 0.000000 168.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT2216.700S 2020-01-30T13:55:19.000 -14.71006 -10.58695 -10.58238 -10.57677 -10.57370 -10.57209 -10.57022 -10.56971 -10.56477 -10.56294 -10.55649 -10.55594 -10.54618 -10.54040 -1.30491 -1.21338 -1.19635 -1.15378 -1.10445 -1.09632 -1.06507 -1.01123 -0.97236 -0.94700 -0.92945 -0.88322 -0.87178 -0.84562 -0.81120 -0.80029 -0.78393 -0.77731 -0.76622 -0.76247 -0.75549 -0.72857 -0.71077 -0.69910 -0.69314 -0.67224 -0.64715 -0.62487 -0.59330 -0.59010 -0.58512 -0.51484 -0.42378 -0.40045 -0.35401 -0.33780 -0.30910 -0.27203 -0.19200 -0.18059 -0.17959 -0.15835 -0.13751 -0.12968 -0.12617 -0.11365 -0.10820 -0.09498 -0.08907 -0.06214 -0.04196 -0.03889 -0.01518 -0.01170 -0.00190 0.02866 0.03534 0.09913 0.11479 0.14068 0.14269 0.16381 0.16753 0.19164 0.19485 0.19658 0.20515 0.22813 0.22886 0.24247 0.24330 0.25205 0.25614 0.27430 0.27622 0.28138 0.28925 0.29783 0.29837 0.29996 0.30702 0.32560 0.33836 0.36441 0.36480 0.37592 0.40620 0.40962 0.44759 0.47435 0.48520 0.49714 0.50307 0.51168 0.51406 0.52652 0.53382 0.55176 0.57167 0.57832 0.58346 0.59081 0.60754 0.64131 0.66373 0.67783 0.69935 0.71164 0.73973 0.74867 0.77964 0.81954 0.84156 0.86720 0.87209 0.88390 0.89029 0.91735 0.92136 0.96849 0.97311 1.00363 1.00748 1.01853 1.04935 1.05345 1.05535 1.06350 1.08960 1.10927 1.14838 1.15009 1.20463 1.21866 1.26371 1.31422 1.35820 1.38028 1.41091 1.43483 1.45152 1.45451 1.46234 1.47271 1.47936 1.50619 1.52723 1.54619 1.54904 1.56474 1.57853 1.58742 1.61325 1.61470 1.62231 1.65982 1.66759 1.71039 1.72313 1.75091 1.78326 1.81368 1.81914 1.85657 1.89657 1.89758 1.90764 1.91531 1.93570 1.96244 1.99172 2.01153 2.02484 2.03909 2.05463 2.07287 2.10404 2.10833 2.11452 2.12121 2.14910 2.16875 2.19129 2.20332 2.22664 2.22778 2.24222 2.26894 2.27420 2.30259 2.31676 2.32138 2.34013 2.37136 2.39938 2.40142 2.41622 2.44686 2.47692 2.49896 2.58544 2.59479 2.67816 2.68912 2.74674 2.78211 2.84822 2.91397 2.92385 2.92925 2.97113 2.98352 3.03385 3.13006 3.25724 3.34247 3.49436 3.71687 3.75709 3.78170 3.78344 3.79462 3.81835 3.89897 4.03460 4.04672 4.06660 4.14070 4.18018 4.38452 4.54419 1-A. Mulliken charges: 1 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 -0.040145 0.000735 0.263711 0.271327 -0.027081 -0.012511 0.156691 0.082339 0.074747 0.023650 0.113648 -0.053536 -0.031616 0.230966 0.237051 0.245832 0.248723 0.235320 0.225211 0.232019 -0.477081 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 21 C C C C C C C C C C C C C N 0.190821 0.237787 0.263711 0.271327 0.218751 0.236212 0.156691 0.082339 0.074747 0.258970 0.113648 0.171675 0.200403 -0.477081 2.00000 329.032 7.353 134.558 -0.001 -0.001 43.069 1060.899 25.234 299.620 -0.002 -0.003 69.540 -1.3702 -0.0008 0.0003 0.0006 2.6683 3.2645 84.9474 121.8884 208.6468 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 84.9472 121.8883 208.6468 250.4814 265.3089 371.1852 382.4418 398.8894 417.6983 454.9759 470.7118 475.9109 483.7836 506.1395 596.8634 643.5814 671.6719 729.7891 739.6251 781.6652 785.3912 836.5761 849.8060 913.7668 916.5662 979.4794 990.4110 1024.1697 1033.0164 1041.4173 1046.2362 1094.6439 1123.1801 1201.9164 1213.4353 1240.9651 1276.6824 1281.7169 1305.1411 1344.3458 1369.2247 1418.2521 1421.3788 1446.4039 1474.7012 1513.3304 1530.6209 1564.3922 1595.7020 1961.9621 3203.3955 3205.5722 3209.2249 3216.7754 3221.0283 3228.9356 3232.9309 5.6567 4.6546 4.9723 5.1746 4.2753 7.1690 2.8526 8.0479 3.2543 3.4177 6.2094 3.3269 8.3219 5.0279 7.5192 6.7293 3.6318 8.1912 2.3744 1.3995 6.0918 4.6509 1.7139 5.9050 1.5144 1.5432 1.4680 1.4864 2.1520 2.3519 1.4456 1.7897 3.0085 2.1947 1.4667 1.4497 4.1477 2.2544 2.4007 2.4130 2.5393 3.0159 6.6405 2.5942 2.8714 3.5270 5.1764 5.3956 4.2414 11.2637 1.0942 1.0951 1.0926 1.0930 1.0938 1.0988 1.0990 0.0240 0.0407 0.1275 0.1913 0.1773 0.5820 0.2458 0.7545 0.3345 0.4168 0.8106 0.4440 1.1476 0.7589 1.5782 1.6422 0.9653 2.5704 0.7653 0.5038 2.2139 1.9178 0.7293 2.9050 0.7496 0.8723 0.8484 0.9186 1.3530 1.5029 0.9323 1.2635 2.2361 1.8680 1.2724 1.3153 3.9831 2.1821 2.4094 2.5694 2.8049 3.5741 7.9044 3.1977 3.6791 4.7591 7.1452 7.7800 6.3631 25.5454 6.6154 6.6300 6.6301 6.6636 6.6864 6.7496 6.7677 5.5227 0.7631 0.3778 0.8370 5.8489 2.2240 6.8852 17.9140 2.3164 4.0513 3.2474 1.4589 17.6563 0.3329 11.3791 30.1989 0.2628 4.9318 8.0165 34.0244 20.2314 48.4038 24.2513 10.5039 8.5550 4.0781 3.4859 1.9521 40.3126 9.1433 0.1722 43.1996 6.9709 3.5168 21.5600 183.5457 28.0460 50.1816 49.8301 71.9126 146.6177 169.2796 17.7848 47.6587 76.2639 87.8480 137.3994 95.4321 67.0767 94.5726 1.5485 23.9397 25.4154 1.2671 29.5925 48.8999 64.2832 0.00 -0.00 0.20 -0.00 -0.00 -0.05 -0.00 0.00 -0.18 -0.00 0.00 -0.15 0.00 0.00 0.03 0.00 0.00 0.27 -0.00 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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:1.6519,1.6553,-.001;.893,.4583,-.0003;-.5251,.5086,-.0063;-2.5256,-.6699,-.0108;-3.1677,-1.9505,-.0093;-4.597,-2.0941,-.0147;-5.1383,-.8404,-.0209;-4.6665,.3306,-.0226;-3.2965,.5796,-.0177;-2.6057,1.809,-.0187;-1.1927,1.7886,-.013;-.4167,2.9603,-.0135;1.0083,2.8855,-.0075;2.7365,1.6028,.0036;1.376,-.5156,.0047;-2.5335,-2.8344,-.004;-5.1028,-3.0548,-.0138;-3.1576,2.7467,-.0239;-.899,3.9352,-.0184;1.5851,3.8059,-.008;-1.1793,-.6673,-.0053; Gaussian 16 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 57 C1[X(C13H7N)] RB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 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:1.6519,1.6553,-.001;.893,.4583,-.0003;-.5251,.5086,-.0063;-2.5256,-.6699,-.0108;-3.1677,-1.9505,-.0093;-4.597,-2.0941,-.0147;-5.1383,-.8404,-.0209;-4.6665,.3306,-.0226;-3.2965,.5796,-.0177;-2.6057,1.809,-.0187;-1.1927,1.7886,-.013;-.4167,2.9603,-.0135;1.0083,2.8855,-.0075;2.7365,1.6028,.0036;1.376,-.5156,.0047;-2.5335,-2.8344,-.004;-5.1028,-3.0548,-.0138;-3.1576,2.7468,-.0239;-.899,3.9352,-.0184;1.5851,3.8059,-.008;-1.1793,-.6673,-.0053; chk=acridine-H2.c1.q2.m1.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.c1.q2.m1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.c1.q2.m1.chk" Charge = 2 Multiplicity = 1 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 45 45 744.6931395988 21 21 21 1.00e+00 60 F 0.000000 1.417358 0.000000 2.460606 1.419060 0.000000 4.781029 3.599952 2.321775 0.000000 6.019244 4.721448 3.609792 1.432599 0.000000 7.287496 6.054367 4.832629 2.513803 1.436507 0.000000 7.234325 6.169546 4.806340 2.618271 2.261767 1.365546 0.000000 6.455789 5.560988 4.145179 2.363162 2.729434 2.425652 1.262432 0.000000 5.063985 4.191288 2.772273 1.468224 2.533435 2.973226 2.325636 1.392444 0.000000 4.260442 3.750485 2.453604 2.480265 3.801355 4.381734 3.665128 2.536235 1.410182 0.000000 2.847757 2.473891 1.443627 2.796556 4.228671 5.163760 4.741191 3.767335 2.426407 1.413178 0.000000 2.445868 2.824160 2.454153 4.198346 5.628928 6.559138 6.061246 4.997621 3.736440 2.473332 1.405424 0.000000 1.388401 2.430040 2.828691 5.012971 6.389621 7.497794 7.187728 6.223456 4.883527 3.770999 2.459262 1.427000 0.000000 1.085908 2.169902 3.440324 5.731936 6.891046 8.212692 8.245124 7.511555 6.119191 5.346284 3.933663 3.433086 2.152279 0.000000 2.188393 1.087034 2.159460 3.904629 4.764931 6.178101 6.522386 6.101454 4.799142 4.610676 3.450735 3.911006 3.420968 2.517649 0.000000 6.138057 4.752153 3.899905 2.164502 1.087859 2.192306 3.280393 3.816636 3.498246 4.644017 4.813501 6.169283 6.727760 6.889289 4.545475 0.000000 8.234778 6.949217 5.801097 3.511368 2.227984 1.085702 2.214684 3.413359 4.058524 5.467364 6.224703 7.625037 8.522536 9.118577 6.958635 2.578726 0.000000 4.931821 4.652431 3.455356 3.474671 4.697331 5.050329 4.097649 2.848631 2.171605 1.088072 2.186084 2.749210 4.168253 6.004163 5.585410 5.615975 6.118972 0.000000 3.421310 3.911646 3.446995 4.883966 6.307878 7.073037 6.385740 5.214133 4.124071 2.726455 2.166657 1.087690 2.177129 4.319487 4.998577 6.964173 8.156715 2.552173 0.000000 2.151658 3.418490 3.914816 6.077106 7.465033 8.545725 8.172667 7.152671 5.851438 4.642303 3.433098 2.173100 1.086192 2.485928 4.326606 7.813939 9.581128 4.859559 2.487517 0.000000 3.662015 2.358257 1.345601 1.346300 2.366560 3.703619 3.962795 3.627183 2.457127 2.857830 2.455931 3.706939 4.172350 4.526256 2.559781 2.555445 4.592837 3.945868 4.611078 5.258515 0.000000 C13H7N(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:3.4931,-.8781,0;2.2057,-1.4709,0;1.0423,-.6583,0;-1.2774,-.561,0;-2.5122,-1.2873,0;-3.7902,-.6314,0;-3.5636,.7152,0;-2.5314,1.442,-.0001;-1.2459,.9069,0;.002,1.5638,.0001;1.1772,.7791,0;2.4653,1.3413,0;3.6211,.5044,0;4.3752,-1.5115,0;2.0821,-2.5509,0;-2.4599,-2.3739,0;-4.7367,-1.1632,0;.048,2.6509,.0001;2.5899,2.4218,0;4.6053,.9638,0;-.1457,-1.2902,0; 2.2551254 0.4763020 0.3932452 14 -553.661442016 PT6661.600S 2020-01-30T14:09:12.000 -14.68832 -10.57061 -10.56640 -10.56045 -10.55768 -10.55613 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3.90680 3.91596 3.92922 3.95331 3.97246 3.97643 4.00152 4.00371 4.02151 4.04534 4.06122 4.07230 4.08421 4.10298 4.10842 4.11622 4.14004 4.14989 4.15902 4.17016 4.19400 4.20654 4.22097 4.22482 4.24273 4.25908 4.27020 4.29629 4.31355 4.36132 4.36483 4.42083 4.42964 4.44071 4.45411 4.47331 4.49693 4.50350 4.57203 4.59177 4.60678 4.64908 4.67520 4.69480 4.71313 4.76018 4.76964 4.83346 4.90309 4.90365 4.95321 5.09403 5.14026 5.22060 5.27715 5.33295 5.38039 5.39654 5.44980 5.48710 5.55329 5.59100 5.65561 5.70704 5.96929 5.99389 6.17893 6.22205 6.47346 6.71621 6.75671 6.76691 6.82375 6.83016 6.83149 6.84456 6.84824 6.87352 6.88252 6.89596 6.90181 6.93679 6.94952 6.97398 6.99294 7.03766 7.04405 7.07923 7.08776 7.12341 7.12676 7.15061 7.15615 7.16312 7.17135 7.18189 7.18959 7.21888 7.25203 7.25550 7.26368 7.27499 7.28145 7.29540 7.31286 7.32922 7.42514 7.44936 7.48076 7.50074 7.52666 7.55123 7.57683 7.59918 7.61551 7.63655 7.68673 7.74001 7.74364 7.76319 7.83329 7.86222 7.87155 7.91706 7.94292 7.99350 8.02731 8.07199 8.08014 8.08700 8.08813 8.09983 8.11516 8.12730 8.12732 8.15707 8.16702 8.20347 8.22122 8.27067 8.29207 8.37698 8.40000 8.43316 8.46289 8.58689 8.91215 8.99506 9.14120 9.22854 9.29736 9.35510 9.35982 9.40321 9.49850 10.02382 10.15537 10.34519 10.87405 11.12301 24.11441 24.57605 24.74053 24.91437 24.94859 25.12204 25.27363 25.31828 25.35351 25.42022 25.44662 25.62720 26.09224 35.93863 1-A. Mulliken charges: 1 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 0.028592 0.501731 -0.484290 -0.376691 0.365648 0.134994 0.492346 -0.067279 0.625113 0.396439 0.539353 0.284213 -0.263969 0.108880 0.111979 0.118833 0.107284 0.099849 0.094177 0.103807 -0.921009 2.00000 1.3322 0.2386 -0.0000 1.3534 21.3447 -46.9741 -75.5089 6.8500 -0.0000 0.0001 55.0575 -13.2613 -41.7962 6.8500 -0.0000 0.0001 12.9612 0.0181 0.0001 19.2976 -37.2048 -0.0028 0.6435 -1.4893 0.0007 0.0005 -1220.7180 -510.0079 -77.5340 130.7004 -0.0008 40.4402 0.0011 -0.0001 0.0001 -378.8250 -490.1863 -125.0103 -0.0004 -0.0002 2.8252 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES04 ZGHIDA 2020-01-30T00:00:00.000 0 acridine-H2.c1.q2.m1 2 1 Version=EM64L-G16RevB.01 State=1-A HF=-553.661442 RMSD=5.129e-09 Dipole=0.3890665,0.3635359,0.0004498 Quadrupole=21.2984651,9.7753271,-31.0737922,25.2535744,0.1344019,-0.0245185 PG=C01 [X(C13H7N1)] 0 1.6519053095 1.6553332384 -0.0009941236 0 0.8930197486 0.4582545926 -0.0003337441 0 -0.5251350679 0.5085778931 -0.0062519467 0 -2.5255675493 -0.6699340144 -0.0107758271 0 -3.1677270143 -1.9505472553 -0.0093310941 0 -4.5970345154 -2.0940881085 -0.0146971903 0 -5.1382641593 -0.8403946153 -0.0208856773 0 -4.6664576859 0.3305575984 -0.0226298241 0 -3.2964748122 0.5796000836 -0.017741002 0 -2.6057265179 1.8090224069 -0.0187157951 0 -1.192707935 1.7885627429 -0.0129545819 0 -0.4166971474 2.9603234077 -0.0134819787 0 1.0083295789 2.885546539 -0.0074601964 0 2.7365309393 1.6027740045 0.0035607739 0 1.3759789014 -0.5155869907 0.0046747057 0 -2.5335388438 -2.8344103743 -0.0039772136 0 -5.1028122235 -3.0547837922 -0.013821815 0 -3.157579345 2.7467497354 -0.0238985818 0 -0.899016105 3.9352148992 -0.0184485453 0 1.5851174352 3.8059428806 -0.0080016329 0 -1.179281641 -0.6673193018 -0.0052597096