Gaussian 16 GINC-MOLIBDENO ZGHIDA acridine-H2.c2.q3.m4 EM64L-G16RevB.01 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 43 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 3 4 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-5.2221,1.3854,-.0243;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/acridine-H2.c2.q3.m4.gjf-175943/Gau-20353.inp" -scrdir="/temporal/zghida/acridine-H2.c2.q3.m4.gjf-175943/" chk=acridine-H2.c2.q3.m4.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 acridine-H2.c2.q3.m4 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 9 18 10 11 12 13 19 20 1.3646 1.4258 1.1 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.4328 1.1005 1.3991 1.3991 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 7 7 9 4 4 8 9 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 17 17 8 9 18 18 8 10 10 11 10 12 12 13 19 19 12 20 20 4 120.4489 120.9732 118.5779 120.7675 121.1578 118.0746 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.9594 118.5939 120.4476 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 120.9759 119.5096 118.7949 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 16 16 5 17 6 6 7 7 18 18 4 8 9 9 3 3 10 10 11 11 19 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 8 9 18 4 10 4 10 11 11 3 12 13 19 13 19 1 20 1 20 -0.1018 -179.9786 179.9569 0.0801 0.078 179.9999 -179.9793 -0.0574 0.065 -179.9865 179.9455 -0.106 -179.9353 -0.0041 0.115 -179.9538 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 179.9717 -0.0429 0.0013 -179.9844 -0.0673 179.8829 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.7937 0.0089 -179.9202 -0.0189 179.9695 179.9107 -0.1009 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 245 A 245 A 441 245 737.6370366308 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 0.01685 0.01696 0.01716 0.01739 0.01758 0.01897 0.01958 0.01988 0.02007 0.02018 0.02084 0.02108 0.02143 0.02218 0.02225 0.02344 0.02361 0.12775 0.15976 0.16000 0.16000 0.16001 0.16023 0.16031 0.20790 0.22052 0.22485 0.22598 0.23611 0.24468 0.24697 0.24945 0.25699 0.33484 0.33631 0.33634 0.33641 0.33674 0.33685 0.33715 0.33842 0.36029 0.37969 0.38793 0.40057 0.40226 0.41023 0.42830 0.43734 0.44925 0.45692 0.47578 0.49532 0.50113 0.51611 0.53150 -9.80257388e-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 2.65341 2.67054 2.05904 2.73491 2.06114 2.80521 2.53106 2.73797 2.81667 2.53887 2.65781 2.06211 2.63761 2.06408 2.70619 2.63722 2.06416 2.64700 2.63505 2.63590 2.75099 2.06065 2.06193 2.09511 2.09697 2.09110 2.09725 2.12322 2.06272 2.08437 2.05430 2.14452 2.10427 2.04338 2.13554 2.09339 2.06522 2.12457 2.02742 2.12987 2.12590 2.24052 2.02039 2.11422 2.14857 2.08039 2.00089 2.20190 2.18062 2.00135 2.08163 2.20021 2.08672 2.11315 2.08332 2.12129 2.09339 2.06850 2.10345 0.00003 -3.14157 -3.14157 0.00002 -0.00006 3.14152 3.14154 -0.00006 -0.00003 3.14158 3.14157 -0.00001 -3.14149 0.00006 0.00009 -3.14155 3.14153 -0.00004 -0.00019 3.14150 3.14136 -0.00013 -0.00002 -3.14149 -3.14157 0.00015 3.14156 -0.00008 0.00015 -3.14138 -3.14155 0.00011 0.00011 -3.14155 -0.00032 3.14133 0.00025 -3.14148 -3.14140 0.00006 -0.00010 -3.14156 -0.00000 -3.14155 -0.00009 3.14151 3.14146 -0.00013 0.00009 -3.14149 -3.14151 0.00009 -0.00008 0.00005 -0.00001 -0.00012 -0.00003 -0.00003 0.00007 -0.00005 0.00008 -0.00005 -0.00016 -0.00003 0.00014 -0.00001 -0.00009 0.00002 -0.00001 -0.00002 0.00009 0.00003 0.00009 -0.00003 -0.00002 -0.00000 0.00000 0.00000 0.00007 -0.00004 -0.00003 0.00003 0.00006 -0.00009 -0.00006 0.00009 -0.00004 0.00006 -0.00003 -0.00003 0.00008 -0.00007 -0.00001 -0.00017 0.00012 -0.00005 -0.00007 -0.00004 0.00004 -0.00000 -0.00007 0.00008 -0.00004 -0.00004 0.00003 -0.00001 -0.00002 -0.00007 0.00007 -0.00000 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 -0.00021 0.00003 -0.00022 0.00004 0.00008 -0.00019 -0.00010 0.00015 -0.00031 -0.00015 0.00004 -0.00007 0.00001 0.00002 -0.00004 0.00002 -0.00023 -0.00018 -0.00001 0.00018 0.00001 0.00002 0.00008 -0.00020 0.00011 0.00005 -0.00003 -0.00003 0.00002 0.00001 -0.00003 -0.00005 0.00002 0.00003 0.00002 -0.00009 0.00007 0.00019 -0.00029 0.00010 -0.00024 0.00017 -0.00037 0.00021 -0.00008 0.00005 0.00003 -0.00012 0.00010 -0.00008 -0.00002 -0.00001 0.00022 -0.00020 -0.00006 0.00033 -0.00027 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00004 0.00004 0.00002 0.00001 -0.00004 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00000 0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00004 0.00031 -0.00003 -0.00019 -0.00012 -0.00014 0.00038 -0.00004 0.00012 0.00015 -0.00025 -0.00013 0.00046 -0.00002 -0.00020 0.00010 -0.00003 0.00011 0.00035 0.00015 0.00008 -0.00010 -0.00006 -0.00009 0.00014 -0.00005 0.00021 -0.00013 -0.00008 0.00004 0.00032 -0.00036 -0.00021 0.00043 -0.00022 0.00024 -0.00005 -0.00019 0.00021 -0.00016 -0.00005 -0.00061 0.00049 0.00001 -0.00050 -0.00012 0.00018 -0.00006 -0.00024 0.00032 -0.00015 -0.00017 0.00023 -0.00025 0.00002 -0.00024 0.00018 0.00006 0.00031 -0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 -0.00004 0.00002 -0.00005 -0.00007 -0.00006 0.00000 0.00001 0.00001 -0.00007 0.00006 -0.00000 0.00017 0.00011 0.00008 0.00002 -0.00004 -0.00010 -0.00000 0.00012 -0.00008 -0.00007 -0.00001 -0.00001 -0.00004 -0.00005 0.00017 0.00001 -0.00018 -0.00012 -0.00001 0.00005 0.00004 -0.00003 0.00001 -0.00000 0.00006 0.00005 0.00007 0.00006 -0.00003 -0.00003 -0.00002 -0.00002 -0.00024 0.00010 -0.00001 -0.00041 -0.00008 -0.00007 0.00020 -0.00015 0.00027 -0.00016 -0.00040 -0.00009 0.00038 -0.00001 -0.00018 0.00006 -0.00001 -0.00011 0.00017 0.00013 0.00026 -0.00008 -0.00005 -0.00001 -0.00006 0.00007 0.00026 -0.00015 -0.00011 0.00005 0.00033 -0.00039 -0.00027 0.00046 -0.00019 0.00026 -0.00014 -0.00012 0.00040 -0.00045 0.00005 -0.00085 0.00066 -0.00036 -0.00030 -0.00020 0.00022 -0.00003 -0.00036 0.00042 -0.00022 -0.00020 0.00021 -0.00003 -0.00018 -0.00030 0.00051 -0.00021 0.00029 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00003 -0.00007 -0.00005 -0.00002 -0.00000 0.00002 -0.00003 0.00010 0.00004 0.00019 0.00013 0.00004 -0.00002 -0.00005 -0.00011 0.00001 0.00010 -0.00009 -0.00010 -0.00003 -0.00004 -0.00005 -0.00005 0.00019 0.00006 -0.00017 -0.00010 -0.00003 0.00004 0.00006 -0.00001 0.00000 -0.00002 0.00006 0.00004 0.00008 0.00006 -0.00004 -0.00005 -0.00002 -0.00003 2.65316 2.67064 2.05904 2.73450 2.06106 2.80514 2.53126 2.73783 2.81694 2.53871 2.65741 2.06202 2.63800 2.06407 2.70601 2.63728 2.06415 2.64689 2.63522 2.63603 2.75126 2.06056 2.06188 2.09511 2.09691 2.09117 2.09752 2.12306 2.06260 2.08442 2.05463 2.14414 2.10400 2.04384 2.13535 2.09365 2.06509 2.12445 2.02782 2.12942 2.12595 2.23967 2.02105 2.11386 2.14828 2.08019 2.00112 2.20188 2.18026 2.00177 2.08141 2.20001 2.08693 2.11312 2.08314 2.12099 2.09390 2.06829 2.10374 0.00003 -3.14156 -3.14158 0.00001 -0.00005 3.14153 3.14156 -0.00004 -0.00001 3.14155 3.14158 -0.00004 -3.14156 0.00000 0.00007 -3.14155 3.14155 -0.00008 -0.00009 3.14154 3.14155 -0.00001 0.00002 -3.14151 3.14156 0.00003 3.14157 0.00002 0.00005 -3.14148 -3.14158 0.00008 0.00006 3.14159 -0.00013 3.14138 0.00008 -3.14159 -3.14143 0.00009 -0.00004 -3.14157 -0.00000 -3.14157 -0.00002 3.14156 3.14154 -0.00007 0.00005 -3.14153 -3.14153 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000048 0.001070 0.000238 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.898026e-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 8 9 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 9 18 10 11 12 13 19 20 1.4041 1.4132 1.0896 1.4473 1.0907 1.4845 1.3394 1.4489 1.4905 1.3435 1.4065 1.0912 1.3958 1.0923 1.4321 1.3956 1.0923 1.4007 1.3944 1.3949 1.4558 1.0904 1.0911 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 7 9 4 4 8 9 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 17 17 8 9 18 18 8 10 10 11 10 12 12 13 19 19 12 20 20 4 120.0412 120.1475 119.8113 120.1637 121.6514 118.1849 119.4254 117.7025 122.8722 120.5655 117.0772 122.3573 119.9424 118.3286 121.7291 116.1627 122.0324 121.8049 128.3723 115.7597 121.1361 123.1043 119.1975 114.6428 126.1597 124.9404 114.6688 119.2686 126.0626 119.56 121.0746 119.3654 121.541 119.9426 118.5164 120.5186 -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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 16 16 5 17 6 6 7 7 18 18 4 8 9 9 3 3 10 10 11 11 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 11 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 12 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 8 9 18 4 10 4 10 11 11 3 12 13 19 13 19 1 20 1 0.0016 -179.9986 -179.9989 0.0009 -0.0033 179.9958 179.9972 -0.0037 -0.0015 179.9993 179.9986 -0.0005 -179.9942 0.0033 0.0049 -179.9976 179.9966 -0.0025 -0.011 179.9948 179.9866 -0.0076 -0.0013 -179.9941 180.0013 0.0085 179.998 -0.0045 0.0085 -179.9876 -179.9975 0.0064 0.0064 180.0026 -0.0182 179.9848 0.0144 -179.9937 -179.9887 0.0032 -0.0059 -179.9981 -0.0002 -179.9975 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3.63119 3.64204 3.69856 3.84173 3.86611 3.90085 3.94764 3.99250 4.20538 4.33608 4-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0E-4 -2.0E-4 1.0 0.8893 0.4572 3.0E-4 -0.4572 0.8893 0.0 -0.0189 0.0035 0.0154 -2.536 0.468 2.068 -0.905 0.167 0.738 -0.846 0.156 0.69 1 C 13 -2.0E-4 1.0E-4 1.0 0.7174 0.6967 1.0E-4 -0.6967 0.7174 -2.0E-4 -0.0762 0.0187 0.0575 -10.229 2.51 7.719 -3.65 0.896 2.754 -3.412 0.837 2.575 2 C 13 0.9999 0.0125 0.0 -0.0125 0.9999 -1.0E-4 -0.0 1.0E-4 1.0 -0.207 -0.0865 0.2935 -27.782 -11.605 39.388 -9.913 -4.141 14.054 -9.267 -3.871 13.138 3 C 13 0.9996 0.0295 0.0 -0.0295 0.9996 1.0E-4 -0.0 -1.0E-4 1.0 -0.2043 -0.0929 0.2973 -27.42 -12.471 39.891 -9.784 -4.45 14.234 -9.146 -4.16 13.306 4 C 13 -2.0E-4 -1.0E-4 1.0 0.497 0.8677 1.0E-4 0.8677 -0.497 1.0E-4 -0.1158 0.0247 0.0911 -15.542 3.311 12.231 -5.546 1.181 4.364 -5.184 1.104 4.08 5 C 13 5.0E-4 -3.0E-4 1.0 0.9799 0.1993 -5.0E-4 -0.1993 0.9799 4.0E-4 -0.0693 -0.0159 0.0852 -9.298 -2.138 11.436 -3.318 -0.763 4.081 -3.102 -0.713 3.815 6 C 13 0.4727 0.8812 -0.0 2.0E-4 -1.0E-4 1.0 0.8812 -0.4727 -2.0E-4 -0.7233 -0.1451 0.8684 -97.064 -19.469 116.534 -34.635 -6.947 41.582 -32.377 -6.494 38.871 7 C 13 -0.2722 0.9622 -0.0 -9.0E-4 -2.0E-4 1.0 0.9622 0.2722 0.001 -0.0713 0.0074 0.0638 -9.566 0.998 8.568 -3.413 0.356 3.057 -3.191 0.333 2.858 8 C 13 -1.0E-4 1.0E-4 1.0 -0.3366 0.9417 -1.0E-4 0.9417 0.3366 1.0E-4 -0.0762 -0.0129 0.0891 -10.225 -1.727 11.952 -3.649 -0.616 4.265 -3.411 -0.576 3.987 9 C 13 0.9998 -0.0223 1.0E-4 -1.0E-4 -0.0 1.0 0.0223 0.9998 0.0 -0.542 -0.4255 0.9675 -72.737 -57.094 129.831 -25.954 -20.373 46.327 -24.262 -19.045 43.307 10 C 13 1.0E-4 2.0E-4 1.0 0.6596 0.7516 -2.0E-4 0.7516 -0.6596 1.0E-4 -0.057 -0.0317 0.0887 -7.655 -4.248 11.903 -2.731 -1.516 4.247 -2.553 -1.417 3.97 11 C 13 -0.0213 0.9998 -1.0E-4 0.9998 0.0213 -2.0E-4 2.0E-4 1.0E-4 1.0 -0.0473 0.0038 0.0435 -6.347 0.511 5.836 -2.265 0.182 2.082 -2.117 0.171 1.947 12 C 13 0.1212 0.9926 -0.0 0.9926 -0.1212 2.0E-4 -2.0E-4 0.0 1.0 -0.1663 -0.1533 0.3196 -22.315 -20.577 42.892 -7.962 -7.342 15.305 -7.443 -6.864 14.307 13 C 13 0.9053 0.4248 1.0E-4 -1.0E-4 -0.0 1.0 -0.4248 0.9053 -0.0 -0.0053 -0.0041 0.0094 -2.811 -2.186 4.997 -1.003 -0.78 1.783 -0.938 -0.729 1.667 14 H 1 0.7635 0.6458 -0.0059 0.0044 0.0039 1.0 -0.6458 0.7635 -1.0E-4 -0.0053 -0.0053 0.0106 -2.841 -2.813 5.653 -1.014 -1.004 2.017 -0.948 -0.938 1.886 15 H 1 0.0 -2.0E-4 1.0 0.9534 -0.3016 -1.0E-4 0.3016 0.9534 2.0E-4 -0.0109 -0.0032 0.014 -5.797 -1.69 7.487 -2.069 -0.603 2.672 -1.934 -0.564 2.497 16 H 1 0.9065 -0.4222 -0.0046 0.0042 -0.002 1.0 0.4222 0.9065 1.0E-4 -0.0176 -0.017 0.0347 -9.416 -9.083 18.499 -3.36 -3.241 6.601 -3.141 -3.03 6.171 17 H 1 0.0 1.0E-4 1.0 0.8663 -0.4995 -0.0 0.4995 0.8663 -1.0E-4 -0.0242 -0.0041 0.0283 -12.901 -2.178 15.079 -4.603 -0.777 5.381 -4.303 -0.727 5.03 18 H 1 0.0 1.0E-4 1.0 -0.3567 0.9342 -1.0E-4 0.9342 0.3567 -1.0E-4 -0.0122 0.0028 0.0094 -6.513 1.498 5.015 -2.324 0.535 1.789 -2.172 0.5 1.673 19 H 1 -0.3687 0.9296 -1.0E-4 -2.0E-4 0.0 1.0 0.9296 0.3687 2.0E-4 -0.0206 -0.0055 0.0261 -11.011 -2.925 13.936 -3.929 -1.044 4.973 -3.673 -0.976 4.649 20 H 1 1.1888 1.1670 0.0001 1.6659 67.2814 -33.1818 -71.5515 2.7123 0.0006 -0.0006 79.7653 -20.6978 -59.0675 2.7123 0.0006 -0.0006 44.3449 5.2411 -0.0001 2.3281 -16.3745 0.0117 0.4977 -0.9611 -0.0027 -0.0032 -627.4525 -440.6185 -67.6236 111.1866 0.0020 -5.1977 -0.0044 0.0005 -0.0001 -239.3921 -466.5833 -120.1664 -0.0101 0.0074 0.7707 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 4-A -552.8364669 3.857136 0. 3.752996 4.662E-9 1.006E-4 37.1786561,6.735714,-43.9143701,34.1629203,0.2128891,-0.0152037 C01 [X(C13H7N1)] 0.1594789 0.6357061 -0.0011786 -0.000024624 -0.000151687 0.000000258 -0.000103973 0.000110237 -0.000002244 0.000294533 0.000037585 0.000005174 0.000136673 -0.000241231 0.000006419 -0.000195825 0.000025282 0.000000571 0.000291483 -0.000039169 0.000002400 -0.000241027 0.000202477 -0.000007836 0.000062552 -0.000210235 0.000008053 0.000033904 0.000157301 -0.000006931 -0.000141783 0.000077903 -0.000001071 -0.000000798 -0.000156235 -0.000000733 -0.000072647 0.000007300 0.000000392 0.000156411 0.000096255 -0.000000210 -0.000005691 -0.000000739 0.000000541 -0.000011117 0.000028726 0.000000056 -0.000020896 0.000027012 0.000001753 0.000025291 -0.000006252 -0.000001071 0.000011685 -0.000004104 0.000000511 0.000014750 -0.000024652 0.000001556 -0.000041067 0.000005696 -0.000001284 -0.000167833 0.000058529 -0.000006306 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:1.6841,1.6446,-.001;.9371,.4557,-.0005;-.5093,.5057,-.0063;-2.5159,-.6776,-.0106;-3.1565,-1.9771,-.0094;-4.56,-2.0679,-.0143;-5.255,-.8575,-.0203;-4.7241,.4725,-.0223;-3.3319,.5697,-.0172;-2.5862,1.7555,-.0178;-1.1935,1.823,-.0127;-.4279,2.9891,-.0132;1.0247,2.8945,-.0072;2.7731,1.6066,.0033;1.4187,-.5229,.0042;-2.524,-2.8663,-.0046;-5.0784,-3.0293,-.0133;-5.3829,1.3437,-.0274;-.8998,3.9721,-.0179;1.6069,3.8173,-.0075;-1.1726,-.658,-.0055; Gaussian 16 GINC-MOLIBDENO ZGHIDA acridine-H2.c2.q3.m4 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:1.6841,1.6446,-.001;.9371,.4557,-.0005;-.5093,.5057,-.0063;-2.5159,-.6776,-.0106;-3.1565,-1.9771,-.0094;-4.56,-2.0679,-.0143;-5.255,-.8575,-.0203;-4.7241,.4725,-.0223;-3.3319,.5697,-.0172;-2.5862,1.7555,-.0178;-1.1935,1.823,-.0127;-.4279,2.9891,-.0132;1.0247,2.8945,-.0072;2.7731,1.6066,.0033;1.4187,-.5229,.0042;-2.524,-2.8663,-.0046;-5.0784,-3.0293,-.0133;-5.3829,1.3437,-.0274;-.8998,3.9721,-.0179;1.6069,3.8173,-.0075;-1.1726,-.658,-.0055; acridine-H2.c2.q3.m4 Redundant internal coordinates found in file. (old form). Charge = 3 Multiplicity = 4 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 8 9 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 9 18 10 11 12 13 19 20 1.4041 1.4132 1.0896 1.4473 1.0907 1.4845 1.3394 1.4489 1.4905 1.3435 1.4065 1.0912 1.3958 1.0923 1.4321 1.3956 1.0923 1.4007 1.3944 1.3949 1.4558 1.0904 1.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 9 4 4 8 9 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 17 17 8 9 18 18 8 10 10 11 10 12 12 13 19 19 12 20 20 4 120.0412 120.1475 119.8113 120.1637 121.6514 118.1849 119.4254 117.7025 122.8722 120.5655 117.0772 122.3573 119.9424 118.3286 121.7291 116.1627 122.0324 121.8049 128.3723 115.7597 121.1361 123.1043 119.1975 114.6428 126.1597 124.9404 114.6688 119.2686 126.0626 119.56 121.0746 119.3654 121.541 119.9426 118.5164 120.5186 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 16 16 5 17 6 6 7 7 18 18 4 8 9 9 3 3 10 10 11 11 19 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 8 9 18 4 10 4 10 11 11 3 12 13 19 13 19 1 20 1 20 0.0016 -179.9986 -179.9989 0.0009 -0.0033 179.9958 179.9972 -0.0037 -0.0015 179.9993 179.9986 -0.0005 -179.9942 0.0033 0.0049 -179.9976 179.9966 -0.0025 -0.011 179.9948 179.9866 -0.0076 -0.0013 -179.9941 -179.9987 0.0085 179.998 -0.0045 0.0085 -179.9876 -179.9975 0.0064 0.0064 -179.9974 -0.0182 179.9848 0.0144 -179.9937 -179.9887 0.0032 -0.0059 -179.9981 -0.0002 -179.9975 -0.005 179.9955 179.9923 -0.0072 0.0051 -179.9941 -179.9954 0.0054 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00527 0.00728 0.00914 0.00950 0.01090 0.01211 0.01370 0.01721 0.02118 0.02308 0.02338 0.02455 0.02550 0.02638 0.02688 0.02948 0.03022 0.03369 0.10883 0.11064 0.11105 0.11481 0.11665 0.12311 0.12617 0.14978 0.15835 0.16731 0.17241 0.18043 0.18296 0.18972 0.19237 0.20556 0.20621 0.24817 0.25414 0.28543 0.28738 0.30686 0.31782 0.35168 0.35253 0.35508 0.35550 0.35626 0.35647 0.35803 0.36494 0.37307 0.38478 0.38980 0.41866 0.42585 0.46566 0.47372 0.52581 Angle between quadratic step and forces= 24.95 degrees. 1 2 0.00027814 0.00000012 0.00000009 0.00000002 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 2.65341 2.67054 2.05904 2.73491 2.06114 2.80521 2.53106 2.73797 2.81667 2.53887 2.65781 2.06211 2.63761 2.06408 2.70619 2.63722 2.06416 2.64700 2.63505 2.63590 2.75099 2.06065 2.06193 2.09511 2.09697 2.09110 2.09725 2.12322 2.06272 2.08437 2.05430 2.14452 2.10427 2.04338 2.13554 2.09339 2.06522 2.12457 2.02742 2.12987 2.12590 2.24052 2.02039 2.11422 2.14857 2.08039 2.00089 2.20190 2.18062 2.00135 2.08163 2.20021 2.08672 2.11315 2.08332 2.12129 2.09339 2.06850 2.10345 0.00003 -3.14157 -3.14157 0.00002 -0.00006 3.14152 3.14154 -0.00006 -0.00003 3.14158 3.14157 -0.00001 -3.14149 0.00006 0.00009 -3.14155 3.14153 -0.00004 -0.00019 3.14150 3.14136 -0.00013 -0.00002 -3.14149 -3.14157 0.00015 3.14156 -0.00008 0.00015 -3.14138 -3.14155 0.00011 0.00011 -3.14155 -0.00032 3.14133 0.00025 -3.14148 -3.14140 0.00006 -0.00010 -3.14156 -0.00000 -3.14155 -0.00009 3.14151 3.14146 -0.00013 0.00009 -3.14149 -3.14151 0.00009 -0.00008 0.00005 -0.00001 -0.00012 -0.00003 -0.00003 0.00007 -0.00005 0.00008 -0.00005 -0.00016 -0.00003 0.00014 -0.00001 -0.00009 0.00002 -0.00001 -0.00002 0.00009 0.00003 0.00009 -0.00003 -0.00002 -0.00000 0.00000 0.00000 0.00007 -0.00004 -0.00003 0.00003 0.00006 -0.00009 -0.00006 0.00009 -0.00004 0.00006 -0.00003 -0.00003 0.00008 -0.00007 -0.00001 -0.00017 0.00012 -0.00005 -0.00007 -0.00004 0.00004 -0.00000 -0.00007 0.00008 -0.00004 -0.00004 0.00003 -0.00001 -0.00002 -0.00007 0.00007 -0.00000 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00020 -0.00001 -0.00055 -0.00008 -0.00011 0.00021 -0.00021 0.00052 -0.00034 -0.00046 -0.00009 0.00047 -0.00002 -0.00028 0.00001 -0.00001 -0.00011 0.00026 0.00005 0.00034 -0.00008 -0.00005 -0.00003 0.00001 0.00002 0.00028 -0.00022 -0.00007 0.00008 0.00032 -0.00040 -0.00040 0.00055 -0.00015 0.00034 -0.00010 -0.00024 0.00043 -0.00041 -0.00002 -0.00092 0.00073 -0.00022 -0.00052 -0.00019 0.00019 -0.00000 -0.00045 0.00051 -0.00019 -0.00032 0.00021 -0.00004 -0.00017 -0.00035 0.00052 -0.00017 0.00031 -0.00003 -0.00002 -0.00002 -0.00002 0.00006 0.00007 0.00005 0.00006 0.00003 0.00001 0.00002 0.00001 -0.00010 -0.00006 -0.00009 -0.00004 0.00006 0.00004 0.00019 0.00009 0.00023 0.00013 0.00002 -0.00010 -0.00002 -0.00015 0.00003 0.00008 -0.00015 -0.00022 -0.00004 -0.00011 -0.00011 -0.00004 0.00032 0.00027 -0.00025 -0.00011 -0.00020 -0.00006 0.00010 -0.00003 0.00000 -0.00004 0.00009 0.00008 0.00013 0.00013 -0.00009 -0.00010 -0.00008 -0.00009 -0.00021 0.00020 -0.00001 -0.00055 -0.00008 -0.00011 0.00021 -0.00021 0.00052 -0.00034 -0.00046 -0.00009 0.00047 -0.00002 -0.00028 0.00001 -0.00001 -0.00011 0.00026 0.00005 0.00034 -0.00008 -0.00005 -0.00003 0.00001 0.00002 0.00028 -0.00022 -0.00007 0.00008 0.00032 -0.00040 -0.00040 0.00055 -0.00015 0.00034 -0.00010 -0.00024 0.00043 -0.00041 -0.00002 -0.00092 0.00073 -0.00022 -0.00052 -0.00019 0.00019 -0.00000 -0.00045 0.00051 -0.00019 -0.00032 0.00021 -0.00004 -0.00017 -0.00035 0.00052 -0.00017 0.00030 -0.00003 -0.00002 -0.00002 -0.00002 0.00006 0.00007 0.00005 0.00006 0.00003 0.00001 0.00002 0.00001 -0.00010 -0.00006 -0.00009 -0.00004 0.00006 0.00004 0.00019 0.00009 0.00023 0.00013 0.00002 -0.00010 -0.00002 -0.00015 0.00003 0.00008 -0.00015 -0.00022 -0.00004 -0.00011 -0.00011 -0.00004 0.00032 0.00027 -0.00025 -0.00011 -0.00020 -0.00006 0.00010 -0.00003 0.00000 -0.00004 0.00009 0.00008 0.00013 0.00013 -0.00009 -0.00010 -0.00008 -0.00009 2.65320 2.67074 2.05903 2.73436 2.06106 2.80509 2.53128 2.73776 2.81719 2.53853 2.65735 2.06202 2.63808 2.06406 2.70590 2.63723 2.06415 2.64689 2.63531 2.63595 2.75134 2.06056 2.06188 2.09509 2.09698 2.09112 2.09754 2.12300 2.06265 2.08445 2.05462 2.14412 2.10387 2.04393 2.13538 2.09373 2.06512 2.12433 2.02785 2.12945 2.12588 2.23960 2.02112 2.11401 2.14806 2.08020 2.00109 2.20190 2.18017 2.00185 2.08144 2.19989 2.08693 2.11311 2.08315 2.12094 2.09392 2.06833 2.10375 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 -3.14159 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 0.00000 3.14159 -0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000048 0.001092 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.878009e-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 8 9 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 9 18 10 11 12 13 19 20 1.4041 1.4132 1.0896 1.4473 1.0907 1.4845 1.3394 1.4489 1.4905 1.3435 1.4065 1.0912 1.3958 1.0923 1.4321 1.3956 1.0923 1.4007 1.3944 1.3949 1.4558 1.0904 1.0911 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 7 9 4 4 8 9 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 17 17 8 9 18 18 8 10 10 11 10 12 12 13 19 19 12 20 20 4 120.0412 120.1475 119.8113 120.1637 121.6514 118.1849 119.4254 117.7025 122.8722 120.5655 117.0772 122.3573 119.9424 118.3286 121.7291 116.1627 122.0324 121.8049 128.3723 115.7597 121.1361 123.1043 119.1975 114.6428 126.1597 124.9404 114.6688 119.2686 126.0626 119.56 121.0746 119.3654 121.541 119.9426 118.5164 120.5186 -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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 16 16 5 17 6 6 7 7 18 18 4 8 9 9 3 3 10 10 11 11 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 11 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 12 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 8 9 18 4 10 4 10 11 11 3 12 13 19 13 19 1 20 1 0.0016 -179.9986 -179.9989 0.0009 -0.0033 179.9958 179.9972 -0.0037 -0.0015 179.9993 179.9986 -0.0005 -179.9942 0.0033 0.0049 -179.9976 179.9966 -0.0025 -0.011 179.9948 -180.0134 -0.0076 -0.0013 180.0059 -179.9987 0.0085 -180.002 -0.0045 0.0085 180.0124 180.0025 0.0064 0.0064 -179.9974 -0.0182 -180.0152 0.0144 180.0063 180.0113 0.0032 -0.0059 180.0019 -0.0002 180.0025 -0.005 179.9955 179.9923 -0.0072 0.0051 -179.9941 -179.9954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 735.6754379212 21 21 21 1.00e+00 60 F 0.000000 1.404121 0.000000 2.471490 1.447252 0.000000 4.799251 3.634211 2.329501 0.000000 6.045558 4.761957 3.629341 1.448872 0.000000 7.264468 6.048724 4.799163 2.472156 1.406453 0.000000 7.376510 6.329863 4.937663 2.745050 2.378528 1.395766 0.000000 6.514539 5.661203 4.214921 2.489707 2.908229 2.545691 1.432054 0.000000 5.129933 4.270540 2.823355 1.490516 2.552890 2.909553 2.394879 1.395555 0.000000 4.271845 3.755469 2.424012 2.434082 3.775932 4.302830 3.735002 2.493278 1.400732 0.000000 2.883162 2.531617 1.484451 2.828763 4.277247 5.145226 4.866385 3.780101 2.478651 1.394410 0.000000 2.503738 2.877758 2.484729 4.219452 5.666405 6.530486 6.172271 4.978943 3.779704 2.485948 1.394859 0.000000 1.413190 2.440374 2.838939 5.029471 6.419914 7.470942 7.315254 6.238175 4.938093 3.786350 2.463411 1.455763 0.000000 1.089598 2.166916 3.462092 5.761161 6.928453 8.202255 8.397793 7.582466 6.192433 5.361409 3.972469 3.486817 2.171485 0.000000 2.183688 1.090708 2.185251 3.937684 4.800801 6.175176 6.682174 6.222947 4.874696 4.607732 3.511027 3.967928 3.440043 2.523733 0.000000 6.168921 4.797292 3.927947 2.188718 1.091221 2.187038 3.390315 3.998494 3.529729 4.622189 4.874403 6.219173 6.766027 6.932898 4.586486 0.000000 8.220553 6.952087 5.776944 3.478103 2.191064 1.092263 2.179026 3.519711 4.000448 5.394953 6.215972 7.605782 8.505277 9.118000 6.963824 2.559666 0.000000 7.073526 6.382152 4.945205 3.507923 3.998104 3.509451 2.204895 1.092306 2.192219 2.826877 4.216828 5.221059 6.592690 8.160298 7.053193 5.088996 4.383628 0.000000 3.477708 3.967342 3.488401 4.922564 6.362907 7.062557 6.503357 5.183891 4.182293 2.785254 2.169070 1.090447 2.205721 4.368740 5.057803 7.028636 8.153621 5.196884 0.000000 2.174155 3.427742 3.930039 6.099290 7.501036 8.524483 8.302999 7.160217 5.910867 4.672609 3.437883 2.196921 1.091126 2.499494 4.344353 7.857100 9.569202 7.414616 2.511423 0.000000 3.669102 2.385529 1.339381 1.343512 2.382516 3.669217 4.087389 3.727109 2.483979 2.797028 2.481097 3.722262 4.177052 4.549316 2.594793 2.588993 4.569374 4.662010 4.638132 5.268144 0.000000 C13H7N(3+,4) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.5608,-.8218,.0001;2.3032,-1.4464,.0001;1.0953,-.6491,0;-1.2339,-.6117,-.0001;-2.4584,-1.3862,-.0002;-3.7031,-.7314,.0001;-3.6646,.6638,.0002;-2.5177,1.5214,0;-1.2793,.8781,0;-.0245,1.5007,0;1.1989,.8317,-.0001;2.4603,1.4271,-.0001;3.6503,.5885,.0001;4.47,-1.4223,.0002;2.2036,-2.5325,.0001;-2.3826,-2.4748,-.0003;-4.6469,-1.2812,.0002;-2.6253,2.6084,-.0001;2.5707,2.512,-.0002;4.6284,1.0722,.0001;-.0776,-1.2958,-.0001; 2.1722264 0.4679789 0.3850292 1 -552.836466883 3.8571 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=915602397. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.70D-14 1.52D-09 XBig12= 4.09D+03 3.81D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.70D-14 1.52D-09 XBig12= 5.94D+02 5.96D+00. 63 vectors produced by pass 2 Test12= 2.70D-14 1.52D-09 XBig12= 4.06D+01 1.97D+00. 63 vectors produced by pass 3 Test12= 2.70D-14 1.52D-09 XBig12= 5.30D-01 9.60D-02. 63 vectors produced by pass 4 Test12= 2.70D-14 1.52D-09 XBig12= 3.09D-03 5.68D-03. 63 vectors produced by pass 5 Test12= 2.70D-14 1.52D-09 XBig12= 1.34D-05 3.86D-04. 61 vectors produced by pass 6 Test12= 2.70D-14 1.52D-09 XBig12= 5.06D-08 2.39D-05. 35 vectors produced by pass 7 Test12= 2.70D-14 1.52D-09 XBig12= 1.91D-10 1.16D-06. 3 vectors produced by pass 8 Test12= 2.70D-14 1.52D-09 XBig12= 7.35D-13 6.97D-08. 1 vectors produced by pass 9 Test12= 2.70D-14 1.52D-09 XBig12= 2.90D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 478 with 66 vectors. Isotropic polarizability for W= 0.000000 172.01 Bohr**3. 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18.343836 0.138725e+07 6.142155 14.142836 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1888 1.1670 0.0001 1.6659 67.2814 -33.1818 -71.5515 2.7123 0.0006 -0.0006 79.7653 -20.6979 -59.0675 2.7123 0.0006 -0.0006 44.3450 5.2411 -0.0001 2.3281 -16.3745 0.0117 0.4977 -0.9611 -0.0027 -0.0032 -627.4525 -440.6185 -67.6236 111.1866 0.0020 -5.1977 -0.0044 0.0005 -0.0001 -239.3921 -466.5833 -120.1664 -0.0101 0.0074 0.7707 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 4-A -552.8364669 3.857136 0. 3.752996 1.566E-9 1.006E-4 0.1509612 0.1612706 37.1786556,6.7357157,-43.9143713,34.1629224,0.2128891,-0.0152036 C01 [X(C13H7N1)] 0.159482 0.6357071 -0.0011786 0.7624255 0.1920392 0.0020654 0.2938181 -0.5303518 0.0029368 0.001742 0.0024829 0.0859077 -0.3109999 0.0676515 -0.0019694 -0.7535845 0.2024687 -0.0030944 0.0004492 0.0000886 0.144839 0.1105481 -0.1629061 -0.0000738 -0.5016039 0.1426681 -0.0016689 0.0008494 -0.000325 0.2516698 -0.0266803 -0.3369952 -0.0001636 -0.024312 0.4126039 -0.0006414 -0.0010631 -0.0018198 0.2483421 -0.3643962 -0.8522501 0.0004252 -0.0057313 0.0957984 0.0002491 -0.0014351 -0.0025933 0.170377 0.2163636 0.7764478 -0.0017802 0.5060341 0.1841152 0.0017108 -0.0005304 0.0029387 0.1353839 1.0113991 0.2639349 0.0021892 0.4154895 0.1832636 0.0017333 0.0010032 0.0007929 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0.0015929 -0.0001513 0.1599433 0.0832094 -0.0566338 -0.0000639 0.0484036 0.3480347 -0.0004183 -0.0003818 -0.0008568 0.1429713 0.2430501 0.1201563 0.000034 0.1566806 0.3170047 0.000115 -0.0000125 0.0000397 0.145247 0.156919 0.2389988 0.0005895 0.2430813 -0.0273607 0.0006217 0.0005883 0.0005739 -0.1556683 282.2003172|93.3943631|191.1734579|0.6504475|-0.0695562|42.647693 -0.000024630 -0.000151665 0.000000257 -0.000103960 0.000110255 -0.000002244 0.000294531 0.000037579 0.000005174 0.000136704 -0.000241211 0.000006417 -0.000195836 0.000025273 0.000000574 0.000291478 -0.000039175 0.000002402 -0.000241039 0.000202453 -0.000007840 0.000062544 -0.000210230 0.000008055 0.000033915 0.000157279 -0.000006933 -0.000141757 0.000077934 -0.000001073 -0.000000797 -0.000156230 -0.000000731 -0.000072624 0.000007307 0.000000393 0.000156423 0.000096240 -0.000000210 -0.000005719 -0.000000740 0.000000541 -0.000011126 0.000028738 0.000000056 -0.000020891 0.000027003 0.000001752 0.000025284 -0.000006262 -0.000001072 0.000011666 -0.000004081 0.000000512 0.000014751 -0.000024665 0.000001556 -0.000041083 0.000005674 -0.000001284 -0.000167832 0.000058524 -0.000006302 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:1.6841,1.6446,-.001;.9371,.4557,-.0005;-.5093,.5057,-.0063;-2.5159,-.6776,-.0106;-3.1565,-1.9771,-.0094;-4.56,-2.0679,-.0143;-5.255,-.8575,-.0203;-4.7241,.4725,-.0223;-3.3319,.5697,-.0172;-2.5862,1.7555,-.0178;-1.1935,1.823,-.0127;-.4279,2.9891,-.0132;1.0247,2.8945,-.0072;2.7731,1.6066,.0033;1.4187,-.5229,.0042;-2.524,-2.8663,-.0046;-5.0784,-3.0293,-.0133;-5.3829,1.3437,-.0274;-.8998,3.9721,-.0179;1.6069,3.8173,-.0075;-1.1726,-.658,-.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:1.6841,1.6446,-.001;.9371,.4557,-.0005;-.5093,.5057,-.0063;-2.5159,-.6776,-.0106;-3.1565,-1.9771,-.0094;-4.56,-2.0679,-.0143;-5.255,-.8575,-.0203;-4.7241,.4725,-.0223;-3.3319,.5697,-.0172;-2.5862,1.7555,-.0178;-1.1935,1.823,-.0127;-.4279,2.9891,-.0132;1.0247,2.8945,-.0072;2.7731,1.6066,.0033;1.4187,-.5229,.0042;-2.524,-2.8663,-.0046;-5.0784,-3.0293,-.0133;-5.3829,1.3437,-.0274;-.8998,3.9721,-.0179;1.6069,3.8173,-.0075;-1.1726,-.658,-.0055; chk=acridine-H2.c2.q3.m4.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.c2.q3.m4 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.c2.q3.m4.chk" Charge = 3 Multiplicity = 4 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 46 43 735.6754379212 21 21 21 1.00e+00 60 F 0.000000 1.404121 0.000000 2.471490 1.447252 0.000000 4.799251 3.634211 2.329501 0.000000 6.045558 4.761957 3.629341 1.448872 0.000000 7.264468 6.048724 4.799163 2.472156 1.406453 0.000000 7.376510 6.329863 4.937663 2.745050 2.378528 1.395766 0.000000 6.514539 5.661203 4.214921 2.489707 2.908229 2.545691 1.432054 0.000000 5.129933 4.270540 2.823355 1.490516 2.552890 2.909553 2.394879 1.395555 0.000000 4.271845 3.755469 2.424012 2.434082 3.775932 4.302830 3.735002 2.493278 1.400732 0.000000 2.883162 2.531617 1.484451 2.828763 4.277247 5.145226 4.866385 3.780101 2.478651 1.394410 0.000000 2.503738 2.877758 2.484729 4.219452 5.666405 6.530486 6.172271 4.978943 3.779704 2.485948 1.394859 0.000000 1.413190 2.440374 2.838939 5.029471 6.419914 7.470942 7.315254 6.238175 4.938093 3.786350 2.463411 1.455763 0.000000 1.089598 2.166916 3.462092 5.761161 6.928453 8.202255 8.397793 7.582466 6.192433 5.361409 3.972469 3.486817 2.171485 0.000000 2.183688 1.090708 2.185251 3.937684 4.800801 6.175176 6.682174 6.222947 4.874696 4.607732 3.511027 3.967928 3.440043 2.523733 0.000000 6.168921 4.797292 3.927947 2.188718 1.091221 2.187038 3.390315 3.998494 3.529729 4.622189 4.874403 6.219173 6.766027 6.932898 4.586486 0.000000 8.220553 6.952087 5.776944 3.478103 2.191064 1.092263 2.179026 3.519711 4.000448 5.394953 6.215972 7.605782 8.505277 9.118000 6.963824 2.559666 0.000000 7.073526 6.382152 4.945205 3.507923 3.998104 3.509451 2.204895 1.092306 2.192219 2.826877 4.216828 5.221059 6.592690 8.160298 7.053193 5.088996 4.383628 0.000000 3.477708 3.967342 3.488401 4.922564 6.362907 7.062557 6.503357 5.183891 4.182293 2.785254 2.169070 1.090447 2.205721 4.368740 5.057803 7.028636 8.153621 5.196884 0.000000 2.174155 3.427742 3.930039 6.099290 7.501036 8.524483 8.302999 7.160217 5.910867 4.672609 3.437883 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0.0876 -9.329 -2.426 11.756 -3.329 -0.866 4.195 -3.112 -0.809 3.921 6 C 13 0.4732 0.881 -0.0 2.0E-4 -1.0E-4 1.0 0.881 -0.4732 -2.0E-4 -0.7833 -0.1751 0.9584 -105.107 -23.501 128.608 -37.505 -8.386 45.891 -35.06 -7.839 42.899 7 C 13 -0.2584 0.966 -0.0 -0.001 -2.0E-4 1.0 0.966 0.2584 0.001 -0.0737 0.0073 0.0664 -9.895 0.983 8.912 -3.531 0.351 3.18 -3.301 0.328 2.973 8 C 13 -1.0E-4 1.0E-4 1.0 -0.3303 0.9439 -1.0E-4 0.9439 0.3303 1.0E-4 -0.0765 -0.0133 0.0898 -10.271 -1.783 12.054 -3.665 -0.636 4.301 -3.426 -0.595 4.021 9 C 13 0.9998 -0.0222 2.0E-4 -2.0E-4 -0.0 1.0 0.0222 0.9998 0.0 -0.5906 -0.477 1.0676 -79.253 -64.009 143.262 -28.279 -22.84 51.119 -26.436 -21.351 47.787 10 C 13 1.0E-4 3.0E-4 1.0 0.6649 0.747 -3.0E-4 0.747 -0.6649 1.0E-4 -0.0554 -0.0352 0.0906 -7.44 -4.723 12.163 -2.655 -1.685 4.34 -2.482 -1.575 4.057 11 C 13 -0.0305 0.9995 -1.0E-4 0.9995 0.0305 -2.0E-4 2.0E-4 1.0E-4 1.0 -0.0487 0.0039 0.0448 -6.535 0.522 6.013 -2.332 0.186 2.146 -2.18 0.174 2.006 12 C 13 0.1114 0.9938 -0.0 0.9938 -0.1114 2.0E-4 -2.0E-4 0.0 1.0 -0.1775 -0.1647 0.3422 -23.822 -22.104 45.926 -8.5 -7.887 16.387 -7.946 -7.373 15.319 13 C 13 0.8969 0.4422 1.0E-4 -1.0E-4 -0.0 1.0 -0.4422 0.8969 -0.0 -0.0052 -0.004 0.0092 -2.757 -2.159 4.915 -0.984 -0.77 1.754 -0.92 -0.72 1.64 14 H 1 0.7662 0.6422 -0.0229 0.0175 0.0148 0.9997 -0.6424 0.7664 -1.0E-4 -0.0052 -0.0052 0.0104 -2.782 -2.773 5.555 -0.993 -0.99 1.982 -0.928 -0.925 1.853 15 H 1 0.0 -2.0E-4 1.0 0.9509 -0.3096 -1.0E-4 0.3096 0.9509 2.0E-4 -0.0107 -0.0034 0.0141 -5.721 -1.794 7.515 -2.041 -0.64 2.682 -1.908 -0.598 2.507 16 H 1 0.9051 -0.4252 -0.0018 0.0016 -8.0E-4 1.0 0.4252 0.9051 1.0E-4 -0.0183 -0.0164 0.0347 -9.743 -8.758 18.5 -3.476 -3.125 6.601 -3.25 -2.921 6.171 17 H 1 0.0 1.0E-4 1.0 0.8636 -0.5041 -0.0 0.5041 0.8636 -1.0E-4 -0.0235 -0.0048 0.0283 -12.541 -2.585 15.126 -4.475 -0.923 5.397 -4.183 -0.862 5.045 18 H 1 0.0 1.0E-4 1.0 -0.3404 0.9403 -1.0E-4 0.9403 0.3404 -1.0E-4 -0.012 0.0026 0.0094 -6.413 1.38 5.033 -2.288 0.492 1.796 -2.139 0.46 1.679 19 H 1 -0.3715 0.9284 -1.0E-4 -2.0E-4 0.0 1.0 0.9284 0.3715 2.0E-4 -0.021 -0.005 0.0261 -11.227 -2.677 13.905 -4.006 -0.955 4.962 -3.745 -0.893 4.638 20 H 1 1.1618 1.1104 0.0001 1.6071 68.4188 -33.0963 -71.7177 2.6634 0.0006 -0.0006 80.5505 -20.9645 -59.5860 2.6634 0.0006 -0.0006 43.1382 4.7956 -0.0001 2.1301 -16.4218 0.0119 0.6304 -1.0493 -0.0028 -0.0033 -602.4413 -444.5898 -70.1268 110.0773 0.0010 -5.4046 -0.0044 0.0005 -0.0001 -237.6068 -466.3856 -120.4245 -0.0097 0.0075 0.9306 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-MOLIBDENO ZGHIDA 2020-01-30T00:00:00.000 0 acridine-H2.c2.q3.m4 3 4 Version=EM64L-G16RevB.01 State=4-A HF=-552.9783354 S2=3.851714 S2-1=0. S2A=3.752778 RMSD=5.982e-09 Dipole=0.1620333,0.6111698,-0.0011042 Quadrupole=37.581897,6.7179451,-44.2998421,34.4944337,0.2149244,-0.0149907 PG=C01 [X(C13H7N1)] 0 1.6841428724 1.644556582 -0.0010132871 0 0.9370816933 0.455667839 -0.0004748575 0 -0.5092948995 0.5056682072 -0.0062633878 0 -2.5159116405 -0.677567449 -0.0106031766 0 -3.1565369476 -1.9771164015 -0.0093940402 0 -4.5600474906 -2.0679096441 -0.0142556827 0 -5.2550413801 -0.8574929122 -0.0202702737 0 -4.7240546929 0.4724795797 -0.0222794864 0 -3.3319018656 0.5697312102 -0.0172181337 0 -2.5862282779 1.7554883217 -0.0178379428 0 -1.1934652866 1.8230384923 -0.0127242841 0 -0.42793608 2.9890557126 -0.0131622134 0 1.0247381396 2.8944575368 -0.0071830117 0 2.7730712463 1.606604046 0.0033279803 0 1.4187068335 -0.5229325816 0.0042438425 0 -2.5239544855 -2.8662622151 -0.0045715238 0 -5.0784056516 -3.029336941 -0.0133229866 0 -5.3829322023 1.3436784162 -0.0274203992 0 -0.8997664703 3.9721268066 -0.0179072012 0 1.6068595232 3.8173281929 -0.0075238712 0 -1.1725525871 -0.6579602286 -0.0054860632