Gaussian 16 GINC-CIBELES2-186 ZGHIDA acridine-H2.c6.q1.m2 EM64L-G16RevB.01 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 45 46 245 (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 1 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;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/acridine-H2.c6.q1.m2.gjf-176142/Gau-7758.inp" -scrdir="/temporal/zghida/acridine-H2.c6.q1.m2.gjf-176142/" chk=acridine-H2.c6.q1.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.c6.q1.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 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 15 7 16 8 9 17 10 11 18 12 13 19 20 1.3646 1.4258 1.1 1.4328 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.4328 1.1005 1.3991 1.3991 1.101 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 2 2 11 5 5 9 4 4 6 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 11 21 21 9 21 21 6 15 15 7 16 16 8 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.4489 120.9732 118.5779 120.7675 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.9594 118.5939 120.4476 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 120.9759 119.499 119.5251 119.5096 118.7949 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 14 2 2 14 14 1 1 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 16 6 6 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 13 13 13 13 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 12 20 12 20 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.1018 179.9569 0.078 179.9999 -179.9793 -0.0574 0.065 -179.9865 -179.9353 -0.0041 0.115 -179.9538 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 179.9717 -0.0429 0.0013 -179.9844 -0.0673 179.8829 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.9991 179.7937 -0.1107 0.0089 -179.9202 179.9133 -0.0159 -0.0189 179.9695 179.9107 -0.1009 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 245 A 245 A 441 245 738.8947548172 21 1.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01682 0.01687 0.01697 0.01749 0.01784 0.01814 0.01911 0.01939 0.01979 0.01999 0.02020 0.02088 0.02100 0.02109 0.02178 0.02222 0.02318 0.02356 0.12418 0.15998 0.16000 0.16000 0.16015 0.16043 0.16121 0.20958 0.22134 0.22634 0.23207 0.23754 0.24384 0.24770 0.25066 0.25888 0.33097 0.33572 0.33613 0.33635 0.33670 0.33683 0.33736 0.34252 0.35887 0.38701 0.39129 0.39878 0.40218 0.41079 0.42351 0.42729 0.44581 0.45880 0.48888 0.50006 0.50111 0.51236 0.51766 -3.29919484e-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 2.59313 2.67307 2.05219 2.64389 2.74302 2.55492 2.70272 2.73800 2.52887 2.63319 2.05123 2.61977 2.05109 2.60745 2.67564 2.05371 2.66422 2.64897 2.05484 2.68326 2.63126 2.05175 2.05117 2.04943 2.12720 2.10655 2.20069 2.01668 2.11217 2.15433 2.09247 2.04650 2.14422 2.10409 2.05414 2.12495 2.03552 2.11732 2.13034 2.21785 2.04091 2.13093 2.11134 2.07553 2.06109 2.14656 2.09174 2.09348 2.09797 2.04683 2.08554 2.15081 2.11025 2.07948 2.09345 2.10378 2.08505 2.09436 2.06816 -0.00005 3.14157 0.00005 -3.14156 -3.14157 0.00001 0.00000 -3.14151 -3.14158 0.00003 -0.00007 3.14154 3.14158 0.00007 -0.00000 -3.14158 -3.14159 0.00002 -0.00001 -3.14158 3.14157 -0.00000 3.14155 -0.00003 0.00001 -3.14158 3.14159 0.00000 0.00000 3.14159 -0.00002 -3.14159 0.00002 -3.14159 -3.14159 -0.00002 0.00000 3.14156 -3.14157 -0.00001 0.00003 -3.14158 -3.14153 0.00004 -0.00003 3.14158 3.14159 0.00001 -0.00001 -3.14159 3.14156 -0.00001 0.00006 -0.00005 0.00002 -0.00003 0.00008 -0.00008 -0.00006 -0.00002 -0.00002 -0.00007 -0.00000 0.00006 0.00001 0.00005 -0.00005 0.00002 -0.00004 -0.00009 0.00001 -0.00000 0.00003 0.00001 -0.00001 0.00006 -0.00006 0.00000 -0.00006 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00004 -0.00003 -0.00002 -0.00011 0.00006 -0.00005 -0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 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 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00007 -0.00017 0.00005 0.00001 0.00016 0.00007 -0.00011 -0.00002 0.00010 -0.00001 -0.00002 -0.00001 -0.00000 0.00006 -0.00004 0.00002 0.00002 -0.00010 0.00000 0.00004 0.00006 -0.00001 -0.00000 0.00013 -0.00015 0.00003 -0.00003 -0.00002 0.00019 -0.00017 -0.00000 0.00012 -0.00012 0.00004 -0.00006 0.00001 0.00009 -0.00013 0.00004 -0.00024 0.00020 -0.00031 0.00011 -0.00009 -0.00002 0.00011 0.00014 -0.00008 -0.00006 -0.00001 -0.00008 0.00009 0.00011 0.00007 -0.00018 -0.00010 0.00013 -0.00002 0.00019 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00006 -0.00002 0.00002 -0.00011 0.00016 -0.00027 -0.00008 -0.00002 -0.00012 -0.00012 0.00003 0.00016 0.00005 0.00009 -0.00012 0.00005 -0.00010 -0.00015 0.00004 -0.00008 0.00004 0.00006 -0.00003 0.00018 -0.00028 0.00011 -0.00022 0.00010 -0.00016 0.00005 0.00006 -0.00009 0.00003 -0.00004 0.00024 -0.00020 0.00012 -0.00007 -0.00005 -0.00023 0.00013 -0.00010 -0.00003 -0.00004 0.00011 -0.00007 -0.00016 0.00007 0.00009 0.00005 0.00003 -0.00008 -0.00007 -0.00006 0.00013 -0.00002 0.00002 0.00000 -0.00008 0.00002 -0.00003 -0.00007 -0.00002 -0.00001 0.00003 0.00006 -0.00013 -0.00006 -0.00010 0.00013 0.00009 0.00004 -0.00016 0.00004 -0.00003 0.00003 -0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00011 0.00010 -0.00004 -0.00005 0.00003 0.00002 0.00000 0.00001 0.00004 -0.00000 -0.00004 -0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00005 -0.00001 -0.00003 0.00001 -0.00007 -0.00003 0.00006 0.00004 0.00002 0.00000 0.00003 -0.00002 0.00005 0.00000 0.00013 -0.00018 0.00007 -0.00010 0.00032 -0.00019 -0.00020 -0.00004 -0.00001 -0.00013 0.00001 0.00014 0.00004 0.00015 -0.00017 0.00007 -0.00008 -0.00026 0.00004 -0.00004 0.00009 0.00005 -0.00004 0.00030 -0.00044 0.00013 -0.00025 0.00009 0.00003 -0.00012 0.00006 0.00003 -0.00009 0.00000 0.00018 -0.00018 0.00021 -0.00020 -0.00001 -0.00048 0.00033 -0.00041 0.00008 -0.00013 0.00009 0.00004 -0.00002 -0.00001 0.00003 0.00004 -0.00005 0.00002 0.00004 0.00001 -0.00005 -0.00013 0.00015 -0.00002 0.00010 0.00003 -0.00001 -0.00006 -0.00003 -0.00002 0.00002 0.00004 -0.00012 -0.00005 -0.00008 0.00010 0.00008 0.00004 -0.00013 0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00000 0.00009 0.00007 -0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00001 -0.00003 -0.00002 -0.00000 0.00002 -0.00002 0.00003 -0.00003 0.00001 -0.00003 -0.00000 -0.00008 -0.00005 0.00006 0.00004 0.00003 0.00001 0.00002 -0.00002 0.00003 -0.00000 2.59326 2.67289 2.05226 2.64379 2.74334 2.55472 2.70252 2.73796 2.52885 2.63306 2.05123 2.61991 2.05113 2.60759 2.67547 2.05378 2.66414 2.64871 2.05487 2.68322 2.63135 2.05180 2.05113 2.04974 2.12676 2.10669 2.20044 2.01677 2.11220 2.15421 2.09253 2.04652 2.14413 2.10410 2.05432 2.12477 2.03573 2.11712 2.13033 2.21737 2.04124 2.13052 2.11143 2.07541 2.06118 2.14660 2.09172 2.09347 2.09799 2.04687 2.08549 2.15083 2.11029 2.07950 2.09340 2.10365 2.08519 2.09434 2.06826 -0.00001 3.14156 -0.00001 -3.14159 -3.14158 0.00002 0.00004 3.14156 3.14155 -0.00005 0.00004 -3.14156 -3.14157 -0.00006 0.00003 -3.14159 -3.14157 0.00000 -0.00001 3.14158 3.14158 -0.00001 -3.14155 0.00004 -0.00002 3.14157 -3.14159 0.00000 -0.00000 3.14159 0.00002 -3.14158 -0.00001 3.14158 -3.14159 -0.00000 -0.00001 3.14159 3.14158 0.00000 -0.00000 -3.14159 3.14158 -0.00000 0.00003 -3.14157 -3.14157 0.00002 0.00000 3.14158 -3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000028 0.000545 0.000119 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.647071e-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 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 15 7 16 8 9 17 10 11 18 12 13 19 20 1.3722 1.4145 1.086 1.3991 1.4515 1.352 1.4302 1.4489 1.3382 1.3934 1.0855 1.3863 1.0854 1.3798 1.4159 1.0868 1.4098 1.4018 1.0874 1.4199 1.3924 1.0857 1.0854 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 2 2 11 5 5 9 4 4 6 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 11 21 21 9 21 21 6 15 15 7 16 16 8 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 117.4238 121.8796 120.6966 126.0901 115.5475 121.0185 123.4341 119.8895 117.2557 122.8548 120.5556 117.6936 121.7509 116.6268 121.3135 122.0597 127.0732 116.9356 122.0934 120.971 118.9194 118.0918 122.9889 119.848 119.9475 120.2046 117.2748 119.4927 123.2325 120.9084 119.1457 119.9459 120.5377 119.4643 119.998 118.4966 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 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 14 2 2 14 14 1 1 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 16 6 6 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 13 13 13 13 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 12 20 12 20 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 -0.0026 179.9987 0.0028 -179.9983 -179.9985 0.0004 0.0002 180.0047 180.0007 0.0019 -0.0039 -180.0027 -180.0009 0.004 -0.0003 -179.9995 -179.9997 0.0011 -0.0007 180.0005 179.9988 -0.0001 -180.0025 -0.0019 0.0006 180.0009 -180.0003 0.0001 0.0001 179.9998 -0.0011 -179.9999 0.0013 180.0001 -179.9998 -0.0011 0.0001 179.9982 180.0013 -0.0006 0.0017 -179.9995 180.0036 0.0024 -0.0016 -180.0007 -180.0004 0.0006 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3.93946 3.95741 3.97427 3.98195 4.07194 4.17813 4.21020 4.23791 4.32419 4.34847 4.55603 4.71377 2-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7579 0.6524 0.0 -0.6524 0.7579 -0.0 -0.0 0.0 1.0 -0.1325 -0.0227 0.1552 -17.78 -3.049 20.829 -6.344 -1.088 7.432 -5.931 -1.017 6.948 1 C 13 0.0564 0.9984 0.0 0.9984 -0.0564 0.0 -0.0 -0.0 1.0 -1.0469 0.4646 0.5822 -140.478 62.347 78.13 -50.126 22.247 27.879 -46.858 20.797 26.062 2 C 13 0.7577 -0.6526 -0.0 0.0 -0.0 1.0 0.6526 0.7577 -0.0 -0.0767 0.0091 0.0676 -10.29 1.217 9.072 -3.672 0.434 3.237 -3.432 0.406 3.026 3 C 13 -0.0 -0.0 1.0 0.4887 0.8724 0.0 0.8724 -0.4887 -0.0 -0.0743 0.0257 0.0486 -9.965 3.443 6.522 -3.556 1.228 2.327 -3.324 1.148 2.176 4 C 13 0.5973 0.802 0.0 0.802 -0.5973 0.0 -0.0 0.0 1.0 -0.1461 -0.0492 0.1953 -19.604 -6.604 26.207 -6.995 -2.356 9.351 -6.539 -2.203 8.742 5 C 13 -0.0 0.0 1.0 0.97 0.2433 0.0 -0.2433 0.97 -0.0 -0.0897 -0.0144 0.1041 -12.038 -1.929 13.967 -4.295 -0.688 4.984 -4.015 -0.643 4.659 6 C 13 0.4937 0.8696 -0.0 0.0 0.0 1.0 0.8696 -0.4937 0.0 -0.5889 -0.3238 0.9127 -79.018 -43.456 122.474 -28.196 -15.506 43.702 -26.358 -14.495 40.853 7 C 13 -0.3932 0.9194 -0.0 0.9194 0.3932 0.0 -0.0 0.0 1.0 -0.1115 0.0129 0.0985 -14.959 1.735 13.224 -5.338 0.619 4.719 -4.99 0.579 4.411 8 C 13 0.0 1.0E-4 1.0 0.3424 0.9396 -1.0E-4 0.9396 -0.3424 0.0 -0.0467 -0.0241 0.0708 -6.263 -3.234 9.497 -2.235 -1.154 3.389 -2.089 -1.079 3.168 9 C 13 -0.5696 0.8219 -0.0 0.8219 0.5696 -0.0 0.0 0.0 1.0 -0.1323 -0.0907 0.223 -17.758 -12.172 29.93 -6.336 -4.343 10.68 -5.923 -4.06 9.983 10 C 13 -0.0043 1.0 1.0E-4 0.0 -1.0E-4 1.0 1.0 0.0043 -0.0 -0.0449 -0.0218 0.0667 -6.027 -2.926 8.953 -2.151 -1.044 3.195 -2.01 -0.976 2.986 11 C 13 0.1041 0.9946 0.0 0.9946 -0.1041 0.0 -0.0 -0.0 1.0 -0.1242 -0.1058 0.2301 -16.671 -14.204 30.875 -5.949 -5.068 11.017 -5.561 -4.738 10.299 12 C 13 0.1928 0.9812 -0.0 0.9812 -0.1928 0.0 -0.0 0.0 1.0 -0.0834 0.0258 0.0575 -11.189 3.468 7.721 -3.992 1.237 2.755 -3.732 1.157 2.575 13 C 13 0.9534 0.3017 0.0 -0.3017 0.9534 1.0E-4 0.0 -1.0E-4 1.0 -0.0191 0.0091 0.0101 -10.216 4.835 5.381 -3.645 1.725 1.92 -3.408 1.613 1.795 14 H 1 0.9957 0.0924 0.0 -0.0 0.0 1.0 -0.0924 0.9957 -0.0 -0.0181 -0.0077 0.0259 -9.68 -4.122 13.801 -3.454 -1.471 4.925 -3.229 -1.375 4.604 15 H 1 0.0 0.0 1.0 0.8991 -0.4377 0.0 0.4377 0.8991 -0.0 -0.0155 -0.0081 0.0236 -8.254 -4.312 12.565 -2.945 -1.538 4.484 -2.753 -1.438 4.191 16 H 1 0.9077 -0.4195 0.0 -0.0 0.0 1.0 0.4195 0.9077 -0.0 -0.0176 -0.0155 0.033 -9.368 -8.264 17.632 -3.343 -2.949 6.292 -3.125 -2.757 5.881 17 H 1 0.9648 -0.2631 -0.0 0.0 0.0 1.0 0.2631 0.9648 -0.0 -0.0098 -0.0041 0.0139 -5.219 -2.191 7.41 -1.862 -0.782 2.644 -1.741 -0.731 2.472 18 H 1 0.9986 -0.0531 0.0 -0.0 -0.0 1.0 0.0531 0.9986 0.0 -0.0101 -8.0E-4 0.0109 -5.396 -0.429 5.825 -1.925 -0.153 2.078 -1.8 -0.143 1.943 19 H 1 0.4619 0.8869 0.0 1.0E-4 -1.0E-4 1.0 0.8869 -0.4619 -1.0E-4 -0.0081 0.003 0.0051 -4.319 1.613 2.706 -1.541 0.576 0.965 -1.441 0.538 0.903 20 H 1 0.4795 2.5176 0.0000 2.5628 -23.4145 -60.4455 -78.5219 3.7112 0.0001 -0.0001 30.7128 -6.3182 -24.3946 3.7112 0.0001 -0.0001 38.7142 23.8531 0.0001 -5.7748 -18.2416 0.0013 -0.2110 -1.0252 0.0001 0.0001 -1970.0894 -586.5209 -78.1436 73.2073 0.0032 22.8014 -0.0010 0.0001 -0.0001 -455.0903 -516.8566 -131.4370 -0.0016 0.0008 1.3468 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -553.9265726 1.776516 0. 0.840817 4.213E-9 5.786E-5 12.5079827,5.6284842,-18.1364669,13.6118523,0.0775348,-0.0161627 C01 [X(C13H7N1)] -0.3688538 0.9383857 -0.0040642 -0.000097110 0.000146834 -0.000003465 -0.000004054 -0.000119096 0.000000409 0.000050227 -0.000103541 0.000009500 -0.000066835 -0.000053670 0.000000244 0.000006180 0.000047171 0.000002255 0.000150240 0.000009328 0.000000738 -0.000182223 0.000005232 -0.000001665 0.000174395 -0.000016163 0.000002777 0.000021597 0.000050105 -0.000002219 0.000065062 -0.000020880 -0.000001455 -0.000151891 0.000060272 -0.000003898 -0.000022312 -0.000025269 -0.000000051 0.000098454 -0.000008503 0.000001831 0.000015404 -0.000033401 0.000000367 -0.000024643 -0.000014871 -0.000000536 -0.000000095 -0.000012112 -0.000000353 -0.000028644 0.000001281 -0.000000298 -0.000003879 0.000005693 0.000001480 -0.000007652 0.000008315 -0.000000222 -0.000010413 -0.000010261 -0.000000083 0.000018191 0.000083536 -0.000005355 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:1.656,1.6495,-.0015;.8846,.5145,-.0013;-.5137,.4684,-.0064;-2.51,-.6978,-.0106;-3.179,-1.9619,-.0096;-4.5709,-2.0267,-.0147;-5.2492,-.8176,-.0207;-4.696,.4464,-.0222;-3.2825,.528,-.0171;-2.5842,1.7528,-.0179;-1.1825,1.7567,-.0126;-.4076,2.9466,-.0131;.9838,2.894,-.0076;2.7411,1.6055,.0027;-2.5655,-2.8573,-.0047;-5.0912,-2.9792,-.0139;-5.308,1.3445,-.0271;-3.1339,2.691,-.0227;-.9137,3.9072,-.0177;1.5616,3.8129,-.0081;-1.1718,-.7126,-.0055; Gaussian 16 GINC-CIBELES2-186 ZGHIDA acridine-H2.c6.q1.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:1.656,1.6495,-.0015;.8846,.5145,-.0013;-.5137,.4684,-.0064;-2.51,-.6978,-.0106;-3.179,-1.9619,-.0096;-4.5709,-2.0267,-.0147;-5.2492,-.8176,-.0207;-4.696,.4464,-.0222;-3.2825,.528,-.0171;-2.5842,1.7528,-.0179;-1.1825,1.7567,-.0126;-.4076,2.9466,-.0131;.9838,2.894,-.0076;2.7411,1.6055,.0027;-2.5655,-2.8573,-.0047;-5.0912,-2.9792,-.0139;-5.308,1.3445,-.0271;-3.1339,2.691,-.0227;-.9137,3.9072,-.0177;1.5616,3.8129,-.0081;-1.1718,-.7126,-.0055; acridine-H2.c6.q1.m2 Redundant internal coordinates found in file. (old form). Charge = 1 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 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 15 7 16 8 9 17 10 11 18 12 13 19 20 1.3722 1.4145 1.086 1.3991 1.4515 1.352 1.4302 1.4489 1.3382 1.3934 1.0855 1.3863 1.0854 1.3798 1.4159 1.0868 1.4098 1.4018 1.0874 1.4199 1.3924 1.0857 1.0854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 11 5 5 9 4 4 6 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 11 21 21 9 21 21 6 15 15 7 16 16 8 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 117.4238 121.8796 120.6966 126.0901 115.5475 121.0185 123.4341 119.8895 117.2557 122.8548 120.5556 117.6936 121.7509 116.6268 121.3135 122.0597 127.0732 116.9356 122.0934 120.971 118.9194 118.0918 122.9889 119.848 119.9475 120.2046 117.2748 119.4927 123.2325 120.9084 119.1457 119.9459 120.5377 119.4643 119.998 118.4966 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 2 2 14 14 1 1 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 16 6 6 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 13 13 13 13 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 12 20 12 20 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.0026 179.9987 0.0028 -179.9983 -179.9985 0.0004 0.0002 -179.9953 -179.9993 0.0019 -0.0039 179.9973 179.9991 0.004 -0.0003 -179.9995 -179.9997 0.0011 -0.0007 -179.9995 179.9988 -0.0001 179.9975 -0.0019 0.0006 -179.9991 179.9997 0.0001 0.0001 179.9998 -0.0011 -179.9999 0.0013 -179.9999 -179.9998 -0.0011 0.0001 179.9982 -179.9987 -0.0006 0.0017 -179.9995 -179.9964 0.0024 -0.0016 179.9993 179.9996 0.0006 -0.0008 -179.9997 179.9983 -0.0006 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01053 0.01325 0.01376 0.01448 0.01538 0.01682 0.01920 0.02008 0.02035 0.02410 0.02458 0.02544 0.02694 0.02849 0.03038 0.03097 0.03147 0.03340 0.10663 0.10900 0.11034 0.11536 0.11718 0.11970 0.12390 0.16483 0.16697 0.18126 0.18809 0.18958 0.19388 0.19855 0.19990 0.21775 0.24824 0.27449 0.28924 0.30126 0.34220 0.35437 0.35750 0.35980 0.36048 0.36277 0.36320 0.36483 0.36679 0.36809 0.40347 0.41436 0.41736 0.43250 0.44820 0.47733 0.48111 0.50240 0.53732 Angle between quadratic step and forces= 25.59 degrees. 1 2 0.00012975 0.00000003 0.00000002 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 2.59313 2.67307 2.05219 2.64389 2.74302 2.55492 2.70272 2.73800 2.52887 2.63319 2.05123 2.61977 2.05109 2.60745 2.67564 2.05371 2.66422 2.64897 2.05484 2.68326 2.63126 2.05175 2.05117 2.04943 2.12720 2.10655 2.20069 2.01668 2.11217 2.15433 2.09247 2.04650 2.14422 2.10409 2.05414 2.12495 2.03552 2.11732 2.13034 2.21785 2.04091 2.13093 2.11134 2.07553 2.06109 2.14656 2.09174 2.09348 2.09797 2.04683 2.08554 2.15081 2.11025 2.07948 2.09345 2.10378 2.08505 2.09436 2.06816 -0.00005 3.14157 0.00005 -3.14156 -3.14157 0.00001 0.00000 -3.14151 -3.14158 0.00003 -0.00007 3.14154 3.14158 0.00007 -0.00000 -3.14158 -3.14159 0.00002 -0.00001 -3.14158 3.14157 -0.00000 3.14155 -0.00003 0.00001 -3.14158 3.14159 0.00000 0.00000 3.14159 -0.00002 -3.14159 0.00002 -3.14159 -3.14159 -0.00002 0.00000 3.14156 -3.14157 -0.00001 0.00003 -3.14158 -3.14153 0.00004 -0.00003 3.14158 3.14159 0.00001 -0.00001 -3.14159 3.14156 -0.00001 0.00006 -0.00005 0.00002 -0.00003 0.00008 -0.00008 -0.00006 -0.00002 -0.00002 -0.00007 -0.00000 0.00006 0.00001 0.00005 -0.00005 0.00002 -0.00004 -0.00009 0.00001 -0.00000 0.00003 0.00001 -0.00001 0.00006 -0.00006 0.00000 -0.00006 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00004 -0.00003 -0.00002 -0.00011 0.00006 -0.00005 -0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 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 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00023 0.00006 -0.00008 0.00034 -0.00021 -0.00021 -0.00007 0.00001 -0.00015 -0.00001 0.00018 0.00004 0.00017 -0.00017 0.00007 -0.00006 -0.00025 0.00002 -0.00002 0.00011 0.00004 -0.00005 0.00034 -0.00051 0.00017 -0.00026 0.00006 0.00003 -0.00009 0.00004 0.00006 -0.00010 0.00001 0.00028 -0.00030 0.00025 -0.00017 -0.00008 -0.00056 0.00036 -0.00040 0.00005 -0.00011 0.00011 -0.00000 -0.00003 -0.00001 0.00004 0.00001 -0.00004 0.00002 0.00005 -0.00005 -0.00000 -0.00015 0.00012 0.00003 0.00009 0.00005 0.00002 -0.00005 -0.00003 -0.00003 -0.00001 -0.00000 -0.00008 -0.00001 -0.00003 0.00007 0.00005 0.00002 -0.00007 0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00004 0.00003 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00002 -0.00000 -0.00000 0.00002 -0.00000 0.00003 -0.00002 0.00001 -0.00003 -0.00001 -0.00006 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00018 -0.00023 0.00006 -0.00008 0.00034 -0.00021 -0.00021 -0.00007 0.00001 -0.00015 -0.00001 0.00018 0.00004 0.00017 -0.00017 0.00007 -0.00006 -0.00025 0.00002 -0.00002 0.00011 0.00004 -0.00005 0.00034 -0.00051 0.00017 -0.00026 0.00006 0.00003 -0.00009 0.00004 0.00006 -0.00010 0.00001 0.00028 -0.00030 0.00025 -0.00017 -0.00008 -0.00056 0.00036 -0.00040 0.00005 -0.00011 0.00011 -0.00000 -0.00003 -0.00001 0.00004 0.00001 -0.00004 0.00002 0.00005 -0.00005 -0.00000 -0.00015 0.00012 0.00003 0.00009 0.00005 0.00002 -0.00005 -0.00003 -0.00003 -0.00001 -0.00000 -0.00008 -0.00001 -0.00003 0.00007 0.00005 0.00002 -0.00007 0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00004 0.00003 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00002 -0.00000 -0.00000 0.00002 -0.00000 0.00003 -0.00002 0.00001 -0.00003 -0.00001 -0.00006 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 2.59330 2.67284 2.05226 2.64381 2.74336 2.55471 2.70250 2.73792 2.52887 2.63304 2.05122 2.61994 2.05113 2.60762 2.67547 2.05378 2.66417 2.64871 2.05486 2.68323 2.63137 2.05178 2.05112 2.04977 2.12669 2.10673 2.20043 2.01674 2.11220 2.15424 2.09251 2.04656 2.14412 2.10411 2.05442 2.12466 2.03578 2.11715 2.13026 2.21729 2.04127 2.13053 2.11139 2.07542 2.06120 2.14656 2.09171 2.09346 2.09801 2.04685 2.08550 2.15084 2.11030 2.07943 2.09345 2.10363 2.08516 2.09439 2.06825 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 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 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 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000028 0.000488 0.000130 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.890195e-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 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 15 7 16 8 9 17 10 11 18 12 13 19 20 1.3722 1.4145 1.086 1.3991 1.4515 1.352 1.4302 1.4489 1.3382 1.3934 1.0855 1.3863 1.0854 1.3798 1.4159 1.0868 1.4098 1.4018 1.0874 1.4199 1.3924 1.0857 1.0854 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 2 2 11 5 5 9 4 4 6 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 11 21 21 9 21 21 6 15 15 7 16 16 8 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 117.4238 121.8796 120.6966 126.0901 115.5475 121.0185 123.4341 119.8895 117.2557 122.8548 120.5556 117.6936 121.7509 116.6268 121.3135 122.0597 127.0732 116.9356 122.0934 120.971 118.9194 118.0918 122.9889 119.848 119.9475 120.2046 117.2748 119.4927 123.2325 120.9084 119.1457 119.9459 120.5377 119.4643 119.998 118.4966 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 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 14 2 2 14 14 1 1 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 16 6 6 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 13 13 13 13 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 12 20 12 20 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 -0.0026 -180.0013 0.0028 180.0017 180.0015 0.0004 0.0002 180.0047 -179.9993 0.0019 -0.0039 -180.0027 179.9991 0.004 -0.0003 180.0005 -179.9997 0.0011 -0.0007 -179.9995 179.9988 -0.0001 179.9975 -0.0019 0.0006 180.0009 179.9997 0.0001 0.0001 -180.0002 -0.0011 180.0001 0.0013 180.0001 -179.9998 -0.0011 0.0001 -180.0018 -179.9987 -0.0006 0.0017 180.0005 180.0036 0.0024 -0.0016 179.9993 179.9996 0.0006 -0.0008 -179.9997 -180.0017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 45 743.4841947339 21 21 21 1.00e+00 60 F 0.000000 1.372223 0.000000 2.470273 1.399087 0.000000 4.781690 3.604589 2.311963 0.000000 6.034765 4.758733 3.606954 1.430217 0.000000 7.231037 6.018358 4.763038 2.452229 1.393424 0.000000 7.332655 6.276824 4.907029 2.741836 2.365382 1.386321 0.000000 6.464935 5.581096 4.182411 2.467405 2.846297 2.476288 1.379802 0.000000 5.064215 4.167164 2.769455 1.448885 2.492004 2.861172 2.382971 1.415888 0.000000 4.241496 3.683275 2.436558 2.451672 3.761954 4.269789 3.702553 2.483175 1.409847 0.000000 2.840497 2.411651 1.451544 2.790465 4.220643 5.078919 4.813036 3.749915 2.433070 1.401772 0.000000 2.437458 2.754082 2.480429 4.207263 5.636770 6.485832 6.132683 4.963968 3.756910 2.482491 1.419918 0.000000 1.414529 2.381566 2.850591 5.010701 6.395943 7.420752 7.254379 6.184719 4.878432 3.746084 2.446649 1.392404 0.000000 1.085973 2.153227 3.447635 5.733945 6.911770 8.164377 8.349574 7.526870 6.119169 5.327357 3.926467 3.422446 2.179130 0.000000 6.175064 4.824160 3.907729 2.160261 1.085463 2.170647 3.370858 3.931176 3.460405 4.610133 4.816833 6.192045 6.758320 6.933639 0.000000 8.182269 6.922244 5.730644 3.444992 2.166047 1.085390 2.167338 3.448370 3.946136 5.355067 6.140634 7.553220 8.449888 9.075467 2.528727 0.000000 6.970693 6.248053 4.873740 3.464114 3.932563 3.450851 2.162950 1.086777 2.183924 2.754211 4.146091 5.155617 6.479788 8.053330 5.017679 4.329156 0.000000 4.901849 4.570113 3.435909 3.445717 4.653070 4.931660 4.096914 2.734622 2.168096 1.087372 2.163563 2.738234 4.122693 5.974448 5.577346 5.998515 2.557285 0.000000 3.420642 3.839815 3.461930 4.873742 6.291014 6.970321 6.412477 5.126639 4.126729 2.726170 2.167179 1.085738 2.151029 4.319206 6.963216 8.054425 5.086949 2.531475 0.000000 2.165526 3.367119 3.935997 6.076458 7.471310 8.468029 8.235767 7.105655 5.852810 4.629438 3.428934 2.151330 1.085432 2.502839 7.843719 9.507490 7.299589 4.827645 2.477069 0.000000 3.684513 2.394757 1.352003 1.338218 2.364185 3.644242 4.078705 3.709891 2.448239 2.841278 2.469305 3.738101 4.201680 4.547959 2.557759 4.527633 4.619497 3.928613 4.626937 5.286892 0.000000 C13H7N(1+,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:3.5586,-.9018,0;2.3008,-1.4502,0;1.0935,-.7432,0;-1.2172,-.6645,0;-2.4574,-1.3768,0;-3.6693,-.689,0;-3.598,.6955,0;-2.4557,1.4695,0;-1.2166,.7844,0;.0274,1.4478,0;1.2151,.7033,0;2.5052,1.2963,0;3.654,.5096,0;4.4529,-1.5179,0;-2.4162,-2.4615,0;-4.6176,-1.2171,0;-2.4942,2.5556,0;.063,2.5346,0;2.5896,2.3788,0;4.6329,.9785,0;-.0933,-1.3909,0; 2.2420549 0.4756071 0.3923730 1 -553.926572556 1.7765 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=916754491. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.75D-14 1.52D-09 XBig12= 2.71D+03 3.37D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.75D-14 1.52D-09 XBig12= 3.68D+02 4.37D+00. 63 vectors produced by pass 2 Test12= 2.75D-14 1.52D-09 XBig12= 1.62D+01 1.11D+00. 63 vectors produced by pass 3 Test12= 2.75D-14 1.52D-09 XBig12= 1.96D-01 8.02D-02. 63 vectors produced by pass 4 Test12= 2.75D-14 1.52D-09 XBig12= 1.66D-03 3.90D-03. 63 vectors produced by pass 5 Test12= 2.75D-14 1.52D-09 XBig12= 8.18D-06 3.01D-04. 60 vectors produced by pass 6 Test12= 2.75D-14 1.52D-09 XBig12= 3.07D-08 1.46D-05. 28 vectors produced by pass 7 Test12= 2.75D-14 1.52D-09 XBig12= 9.23D-11 9.72D-07. 3 vectors produced by pass 8 Test12= 2.75D-14 1.52D-09 XBig12= 2.76D-13 4.92D-08. 1 vectors produced by pass 9 Test12= 2.75D-14 1.52D-09 XBig12= 8.57D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 470 with 66 vectors. Isotropic polarizability for W= 0.000000 170.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.943 -0.910 137.882 0.001 -0.000 44.018 687.566 -22.907 282.055 0.001 0.000 70.995 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 -0.00162 -0.35960 -0.01312 -0.01559 0.05694 0.00339 0.37934 0.02752 0.03329 0.01875 -0.03529 0.02473 -0.03943 -0.01359 0.00048 0.01087 0.00846 -0.00492 -0.00370 -0.00390 0.02350 -1.82411 -404.26375 -14.75289 -17.52989 64.01440 3.80956 426.45164 30.93216 37.42652 21.07301 -39.66958 27.79716 -44.32444 -60.75922 2.13855 48.57254 37.83637 -22.01031 -16.55332 -17.43748 7.59350 -0.65089 -144.25136 -5.26420 -6.25510 22.84193 1.35935 152.16855 11.03736 13.35471 7.51937 -14.15509 9.91872 -15.81606 -21.68040 0.76309 17.33189 13.50096 -7.85383 -5.90664 -6.22213 2.70955 -0.60846 -134.84787 -4.92103 -5.84734 21.35290 1.27073 142.24895 10.31786 12.48414 7.02920 -13.23235 9.27214 -14.78504 -20.26710 0.71335 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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)|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) 0 2-A -553.9265726 1.776516 0. 0.840817 2.419E-9 5.787E-5 0.1555127 0.1649896 12.5079728,5.6284874,-18.1364602,13.6118499,0.0775348,-0.0161626 C01 [X(C13H7N1)] -0.3688497 0.9383887 -0.0040642 0.425539 0.0227554 0.0015009 0.6082645 0.1680266 0.001872 -0.0000746 -0.0003017 0.0151572 -0.1413182 0.0311406 -0.0005393 -0.3655329 0.0375675 -0.0015538 0.0004814 -0.0000893 -0.0230958 -0.4199483 -0.3204816 -0.0012688 -0.722736 -0.3637197 -0.0012656 -0.0000828 0.0002777 0.1541215 -0.9992257 -0.6301408 -0.0024489 -0.3256724 -0.1682252 -0.0004088 -0.0033242 -0.001568 0.1215351 0.1345551 -0.3188818 0.0014618 0.2894249 0.2895205 0.0002377 -0.0002794 -0.0020803 -0.0118443 0.3327696 0.6275253 -0.0003904 0.01769 -0.018892 0.0000166 0.0013408 0.0023352 -0.0355938 0.2575448 -0.0390376 0.0009867 0.8856811 0.5232677 0.0019485 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0.0086237 0.0433561 0.0002338 -0.0002722 0.0002578 0.1142339 0.0456003 0.0565414 -0.0004599 0.0286412 0.0670258 0.0002732 -0.0003548 0.0003891 0.1246587 0.0941232 -0.0018776 -0.0001012 -0.0285876 0.0496022 0.0000987 -0.0000501 0.0001852 0.1223577 1.0127202 0.7262301 0.0026029 0.6588873 0.1894589 0.001324 0.0027973 0.0015814 -0.2207477 275.3835567|85.8217509|191.4392228|0.6331995|-0.0947254|44.0208713 -0.000097158 0.000146860 -0.000003464 -0.000004039 -0.000119077 0.000000407 0.000050213 -0.000103465 0.000009499 -0.000066853 -0.000053635 0.000000243 0.000006265 0.000047193 0.000002255 0.000150237 0.000009287 0.000000737 -0.000182316 0.000005226 -0.000001665 0.000174439 -0.000016113 0.000002777 0.000021663 0.000050093 -0.000002220 0.000065155 -0.000020910 -0.000001454 -0.000151890 0.000060283 -0.000003898 -0.000022301 -0.000025341 -0.000000051 0.000098424 -0.000008520 0.000001831 0.000015387 -0.000033404 0.000000367 -0.000024642 -0.000014887 -0.000000535 -0.000000120 -0.000012146 -0.000000352 -0.000028669 0.000001297 -0.000000297 -0.000003891 0.000005699 0.000001480 -0.000007643 0.000008301 -0.000000222 -0.000010432 -0.000010291 -0.000000084 0.000018171 0.000083550 -0.000005354 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:1.656,1.6495,-.0015;.8846,.5145,-.0013;-.5137,.4684,-.0064;-2.51,-.6978,-.0106;-3.179,-1.9619,-.0096;-4.5709,-2.0267,-.0147;-5.2492,-.8176,-.0207;-4.696,.4464,-.0222;-3.2825,.528,-.0171;-2.5842,1.7528,-.0179;-1.1825,1.7567,-.0126;-.4076,2.9466,-.0131;.9838,2.894,-.0076;2.7411,1.6055,.0027;-2.5655,-2.8573,-.0047;-5.0912,-2.9792,-.0139;-5.308,1.3445,-.0271;-3.1339,2.691,-.0227;-.9137,3.9072,-.0177;1.5616,3.8129,-.0081;-1.1718,-.7126,-.0055; Gaussian 16 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 57 C1[X(C13H7N)] UB3LYP 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:1.656,1.6495,-.0015;.8846,.5145,-.0013;-.5137,.4684,-.0064;-2.51,-.6978,-.0106;-3.179,-1.9619,-.0096;-4.5709,-2.0267,-.0147;-5.2492,-.8176,-.0207;-4.696,.4464,-.0222;-3.2825,.528,-.0171;-2.5842,1.7528,-.0179;-1.1825,1.7567,-.0126;-.4076,2.9466,-.0131;.9838,2.894,-.0076;2.7411,1.6055,.0027;-2.5655,-2.8573,-.0047;-5.0912,-2.9792,-.0139;-5.308,1.3445,-.0271;-3.1339,2.691,-.0227;-.9137,3.9072,-.0177;1.5616,3.8129,-.0081;-1.1718,-.7126,-.0055; chk=acridine-H2.c6.q1.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.c6.q1.m2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.c6.q1.m2.chk" Charge = 1 Multiplicity = 2 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 46 45 743.4841947339 21 21 21 1.00e+00 60 F 0.000000 1.372223 0.000000 2.470273 1.399087 0.000000 4.781690 3.604589 2.311963 0.000000 6.034765 4.758733 3.606954 1.430217 0.000000 7.231037 6.018358 4.763038 2.452229 1.393424 0.000000 7.332655 6.276824 4.907029 2.741836 2.365382 1.386321 0.000000 6.464935 5.581096 4.182411 2.467405 2.846297 2.476288 1.379802 0.000000 5.064215 4.167164 2.769455 1.448885 2.492004 2.861172 2.382971 1.415888 0.000000 4.241496 3.683275 2.436558 2.451672 3.761954 4.269789 3.702553 2.483175 1.409847 0.000000 2.840497 2.411651 1.451544 2.790465 4.220643 5.078919 4.813036 3.749915 2.433070 1.401772 0.000000 2.437458 2.754082 2.480429 4.207263 5.636770 6.485832 6.132683 4.963968 3.756910 2.482491 1.419918 0.000000 1.414529 2.381566 2.850591 5.010701 6.395943 7.420752 7.254379 6.184719 4.878432 3.746084 2.446649 1.392404 0.000000 1.085973 2.153227 3.447635 5.733945 6.911770 8.164377 8.349574 7.526870 6.119169 5.327357 3.926467 3.422446 2.179130 0.000000 6.175064 4.824160 3.907729 2.160261 1.085463 2.170647 3.370858 3.931176 3.460405 4.610133 4.816833 6.192045 6.758320 6.933639 0.000000 8.182269 6.922244 5.730644 3.444992 2.166047 1.085390 2.167338 3.448370 3.946136 5.355067 6.140634 7.553220 8.449888 9.075467 2.528727 0.000000 6.970693 6.248053 4.873740 3.464114 3.932563 3.450851 2.162950 1.086777 2.183924 2.754211 4.146091 5.155617 6.479788 8.053330 5.017679 4.329156 0.000000 4.901849 4.570113 3.435909 3.445717 4.653070 4.931660 4.096914 2.734622 2.168096 1.087372 2.163563 2.738234 4.122693 5.974448 5.577346 5.998515 2.557285 0.000000 3.420642 3.839815 3.461930 4.873742 6.291014 6.970321 6.412477 5.126639 4.126729 2.726170 2.167179 1.085738 2.151029 4.319206 6.963216 8.054425 5.086949 2.531475 0.000000 2.165526 3.367119 3.935997 6.076458 7.471310 8.468029 8.235767 7.105655 5.852810 4.629438 3.428934 2.151330 1.085432 2.502839 7.843719 9.507490 7.299589 4.827645 2.477069 0.000000 3.684513 2.394757 1.352003 1.338218 2.364185 3.644242 4.078705 3.709891 2.448239 2.841278 2.469305 3.738101 4.201680 4.547959 2.557759 4.527633 4.619497 3.928613 4.626937 5.286892 0.000000 C13H7N(1+,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:3.5586,-.9018,0;2.3008,-1.4502,0;1.0935,-.7432,0;-1.2172,-.6645,0;-2.4574,-1.3768,0;-3.6693,-.689,0;-3.598,.6955,0;-2.4557,1.4695,0;-1.2166,.7844,0;.0274,1.4478,0;1.2151,.7033,0;2.5052,1.2963,0;3.654,.5096,0;4.4529,-1.5179,0;-2.4162,-2.4615,0;-4.6176,-1.2171,0;-2.4942,2.5556,0;.063,2.5346,0;2.5896,2.3788,0;4.6329,.9785,0;-.0933,-1.3909,0; 2.2420549 0.4756071 0.3923730 16 -554.077894239 1.7767 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 -0.01186 -0.35555 -0.01670 -0.01483 0.04961 0.00954 0.36217 0.02568 0.03554 0.00645 -0.03460 0.01353 -0.04441 -0.01310 0.00092 0.01063 0.00862 -0.00436 -0.00315 -0.00384 0.00994 -13.33436 -399.70900 -18.77227 -16.67665 55.77378 10.72485 407.15229 28.86372 39.95127 7.25236 -38.89473 15.20880 -49.92943 -58.57198 4.10526 47.49265 38.55136 -19.48758 -14.05978 -17.18140 3.21296 -4.75803 -142.62611 -6.69841 -5.95064 19.90147 3.82689 145.28206 10.29929 14.25561 2.58782 -13.87861 5.42688 -17.81606 -20.89994 1.46486 16.94656 13.75609 -6.95365 -5.01688 -6.13075 1.14646 -4.44786 -133.32857 -6.26175 -5.56273 18.60413 3.57742 135.81138 9.62790 13.32631 2.41913 -12.97389 5.07311 -16.65467 -19.53751 1.36937 15.84184 12.85935 -6.50036 -4.68984 -5.73110 1.07173 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.086972 0.498985 -0.014633 0.046051 -0.090511 -0.007003 0.601241 -0.008759 0.061417 -0.111348 0.068903 -0.113172 0.021184 -0.017168 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5.115 5.246 -3.697 1.825 1.872 -3.456 1.706 1.75 14 H 1 0.9963 0.0858 0.0 -0.0 0.0 1.0 -0.0858 0.9963 -0.0 -0.0184 -0.0072 0.0256 -9.82 -3.847 13.667 -3.504 -1.373 4.877 -3.275 -1.283 4.559 15 H 1 0.0 0.0 1.0 0.8961 -0.4438 -0.0 0.4438 0.8961 -0.0 -0.015 -0.009 0.024 -8.011 -4.778 12.789 -2.859 -1.705 4.563 -2.672 -1.594 4.266 16 H 1 0.9086 -0.4177 0.0 -0.0 0.0 1.0 0.4177 0.9086 -0.0 -0.0187 -0.0147 0.0335 -10.0 -7.848 17.848 -3.568 -2.8 6.369 -3.336 -2.618 5.954 17 H 1 0.9656 -0.26 -0.0 0.0 0.0 1.0 0.26 0.9656 -0.0 -0.01 -0.0036 0.0136 -5.334 -1.943 7.277 -1.903 -0.693 2.597 -1.779 -0.648 2.427 18 H 1 0.9989 -0.0476 0.0 -0.0 -0.0 1.0 0.0476 0.9989 0.0 -0.0104 -2.0E-4 0.0105 -5.531 -0.095 5.626 -1.974 -0.034 2.008 -1.845 -0.032 1.877 19 H 1 0.4345 0.9007 0.0 2.0E-4 -1.0E-4 1.0 0.9007 -0.4345 -2.0E-4 -0.0077 0.0032 0.0045 -4.104 1.694 2.409 -1.464 0.605 0.86 -1.369 0.565 0.804 20 H 1 0.4928 2.5568 0.0000 2.6038 -23.9007 -61.5330 -80.0167 3.8807 0.0002 -0.0001 31.2494 -6.3828 -24.8666 3.8807 0.0002 -0.0001 40.5979 25.4956 0.0001 -6.0931 -19.4208 0.0014 -0.1752 -0.8816 0.0001 0.0001 -2002.0709 -602.2208 -87.1453 77.9991 0.0034 25.1787 -0.0012 0.0002 -0.0002 -463.5547 -529.7789 -136.5018 -0.0018 0.0009 1.8852 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A) GINC-CIBELES2-186 ZGHIDA 2020-01-30T00:00:00.000 0 acridine-H2.c6.q1.m2 1 2 Version=EM64L-G16RevB.01 State=2-A HF=-554.0778942 S2=1.776659 S2-1=0. S2A=0.84139 RMSD=5.900e-09 Dipole=-0.3726545,0.9542359,-0.0041228 Quadrupole=12.6659962,5.8213464,-18.4873426,13.8678231,0.078753,-0.0167477 PG=C01[X(C13H7N1)] 0 1.6559837307 1.6494540696 -0.0015292707 0 0.8846406563 0.514542137 -0.0012662627 0 -0.5136772147 0.4684387053 -0.0064485177 0 -2.5099583816 -0.6977579749 -0.0106420111 0 -3.1789689361 -1.9618557088 -0.0095798846 0 -4.5708748595 -2.0266792151 -0.0146746244 0 -5.249154488 -0.8176355161 -0.0207022791 0 -4.6960002259 0.4464342808 -0.0222181252 0 -3.282471895 0.5279863859 -0.0170685013 0 -2.5842222482 1.7527781258 -0.0179180996 0 -1.1824656523 1.7567179651 -0.0126192059 0 -0.4076312437 2.9465907415 -0.0130689111 0 0.9837698221 2.8940359224 -0.0076412276 0 2.7410569579 1.6054545348 0.002737165 0 -2.5654619046 -2.8572973043 -0.0046893483 0 -5.0912319629 -2.9792014501 -0.0139212482 0 -5.3079891342 1.3445047693 -0.0271043763 0 -3.1338918571 2.6909774563 -0.0227090004 0 -0.9137029523 3.9071615005 -0.017709368 0 1.5615532043 3.8129099868 -0.0080609498 0 -1.171832065 -0.7125538418 -0.0055299532