Gaussian 16 GINC-BELVIS27 ZGHIDA phenazine-H2.b1.q3.m2 EM64L-G16RevB.01 27-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 20 20 44 45 240 (6D, 7F) 6-31G(d,p) 54 54 C1[X(C12H6N2)] C1[X(C12H6N2)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 172.1418 3 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/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;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;-.9815,3.8782,-.0208;-1.1211,-.7376,-.008;-2.5436,1.6825,-.0202; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/phenazine-H2.b1.q3.m2.gjf-169223/Gau-30619.inp" -scrdir="/temporal/zghida/phenazine-H2.b1.q3.m2.gjf-169223/" chk=phenazine-H2.b1.q3.m2.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 phenazine-H2.b1.q3.m2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 2 12 3 13 10 19 5 9 19 6 14 7 15 8 16 9 17 20 11 20 12 18 1.3646 1.4258 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.1 1.4328 1.1005 1.3991 1.4328 1.3991 1.3647 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 3 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 3 9 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 19 20 12 3 13 13 10 19 19 9 19 19 6 14 14 7 15 15 8 16 16 9 17 17 8 20 20 11 20 20 12 18 18 11 4 10 120.4489 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 118.5627 120.9896 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 118.7949 119.5096 121.6954 120.7641 118.0731 121.1628 120.4423 120.9763 120.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 2 1 1 13 13 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 3 20 20 3 11 10 18 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 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 2 2 12 3 3 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 3 13 11 10 19 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 20 4 20 10 10 12 18 12 18 9 9 1 1 -0.1018 -179.9786 0.078 0.065 -179.9865 179.9455 -0.106 -0.0041 -179.9353 -179.9538 0.115 179.9003 -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 179.9091 -179.9844 -0.0766 -0.0673 179.8829 -179.9728 -0.0226 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.7937 -0.0189 179.9695 179.9107 -0.1009 0.0089 -179.9202 -0.0166 179.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 240 A 240 A 434 240 741.2530900514 20 1.00e+00 60 F Berny optimization. local minimum Step number 21 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00578 0.00768 0.01676 0.01690 0.01698 0.01703 0.01720 0.01770 0.01881 0.01969 0.01991 0.02079 0.02131 0.02148 0.02316 0.02398 0.02900 0.11660 0.14406 0.14605 0.15862 0.15966 0.15997 0.16167 0.19983 0.21982 0.22592 0.23366 0.24429 0.24453 0.24902 0.24992 0.31908 0.33384 0.33615 0.33629 0.33632 0.33683 0.33699 0.34070 0.36659 0.38539 0.38831 0.39870 0.40788 0.42681 0.43205 0.45686 0.46843 0.49679 0.50299 0.50540 0.70835 0.76366 -5.61398779e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.59537 2.38707 2.77418 2.06816 2.83231 2.48138 2.72737 2.79340 2.48426 2.68686 2.06370 2.64375 2.05993 2.68667 2.05992 2.72761 2.06370 2.48411 2.77394 2.48152 2.59552 2.06816 2.23251 1.92842 2.23212 2.11543 2.09907 2.13762 2.04241 2.06784 2.16254 2.05233 2.10587 2.06547 2.11009 2.10817 2.07491 2.09992 2.10810 2.09991 2.07499 2.10588 2.11016 2.06539 2.06789 2.05232 2.16253 2.09913 2.04235 2.13768 1.92850 2.11548 2.23199 2.23239 2.18530 2.18534 -0.26680 2.74568 0.38402 0.11257 -3.12889 -2.90994 0.13178 -0.06310 -3.11075 -3.11014 0.12540 -3.13986 -0.09508 0.05278 -3.02581 -3.12268 0.08191 -0.04994 3.12260 3.12337 0.01272 -3.08004 0.02796 -0.05756 3.10412 3.01941 -0.10210 0.05900 -3.10306 -3.10296 0.01815 -0.05715 3.01977 3.10463 -0.10164 0.05239 -3.12225 -3.02616 0.08239 0.02802 -3.08080 0.11228 -2.91019 -3.12855 0.13217 -0.09514 -3.14054 -0.26645 2.74600 0.00002 0.00002 -0.00003 -0.00000 0.00003 0.00004 -0.00002 0.00004 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00004 0.00000 0.00001 -0.00002 0.00003 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -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 -0.00001 -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 0.00010 -0.00002 -0.00000 -0.00008 0.00002 0.00004 -0.00002 -0.00001 0.00006 -0.00000 -0.00001 -0.00000 0.00008 -0.00000 0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00005 -0.00003 0.00007 0.00005 -0.00006 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00004 0.00003 -0.00007 -0.00005 0.00006 -0.00001 -0.00000 -0.00004 -0.00004 0.00001 -0.00001 0.00005 -0.00006 -0.00004 -0.00003 -0.00001 0.00006 0.00009 0.00005 0.00008 -0.00005 -0.00003 0.00011 0.00030 0.00008 0.00027 -0.00000 0.00009 0.00003 0.00012 -0.00004 -0.00007 -0.00037 -0.00024 -0.00056 -0.00043 0.00052 0.00040 0.00039 0.00026 -0.00041 -0.00061 -0.00029 -0.00049 0.00015 0.00004 0.00035 0.00024 -0.00008 0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00002 0.00001 -0.00004 -0.00003 0.00003 -0.00003 -0.00008 0.00000 0.00007 0.00006 -0.00007 0.00008 -0.00000 0.00000 0.00001 -0.00004 0.00001 0.00002 0.00001 -0.00009 0.00001 0.00001 -0.00006 0.00005 0.00002 0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00003 -0.00005 -0.00001 -0.00002 0.00003 -0.00000 0.00003 -0.00003 0.00002 -0.00006 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00007 0.00007 -0.00013 0.00001 -0.00013 0.00001 -0.00013 -0.00005 0.00015 0.00008 0.00028 -0.00005 -0.00019 -0.00001 0.00008 -0.00006 0.00003 -0.00006 0.00007 -0.00002 0.00011 0.00005 -0.00000 0.00009 0.00009 0.00000 0.00001 -0.00009 -0.00009 -0.00010 -0.00009 0.00002 -0.00005 0.00001 -0.00006 0.00006 -0.00008 0.00013 -0.00001 -0.00000 0.00014 0.00001 0.00005 -0.00020 -0.00016 -0.00019 0.00001 0.00007 0.00002 0.00003 0.00007 -0.00010 -0.00000 -0.00001 0.00009 -0.00002 0.00006 -0.00001 0.00006 0.00001 -0.00005 0.00000 0.00010 0.00001 -0.00007 0.00001 0.00002 -0.00005 0.00006 0.00001 -0.00000 0.00000 -0.00003 -0.00005 0.00008 0.00004 -0.00005 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00005 -0.00002 -0.00004 0.00007 -0.00001 0.00007 -0.00006 0.00001 -0.00007 0.00004 -0.00002 0.00002 -0.00001 0.00003 0.00001 -0.00007 -0.00004 0.00006 -0.00003 0.00000 -0.00003 -0.00004 0.00008 0.00006 -0.00008 -0.00004 -0.00017 -0.00002 -0.00014 0.00001 0.00024 0.00013 0.00036 -0.00010 -0.00022 0.00010 0.00037 0.00002 0.00030 -0.00007 0.00016 0.00001 0.00024 0.00001 -0.00007 -0.00028 -0.00015 -0.00056 -0.00043 0.00042 0.00031 0.00029 0.00017 -0.00039 -0.00066 -0.00028 -0.00055 0.00021 -0.00004 0.00048 0.00023 -0.00008 0.00016 0.00000 0.00004 -0.00024 -0.00020 -0.00021 0.00002 0.00003 -0.00001 2.59540 2.38714 2.77408 2.06816 2.83230 2.48147 2.72734 2.79346 2.48425 2.68692 2.06371 2.64370 2.05993 2.68677 2.05993 2.72754 2.06370 2.48413 2.77389 2.48158 2.59553 2.06816 2.23251 1.92839 2.23207 2.11551 2.09911 2.13757 2.04241 2.06784 2.16253 2.05234 2.10589 2.06550 2.11003 2.10815 2.07487 2.09999 2.10809 2.09998 2.07493 2.10589 2.11009 2.06544 2.06787 2.05234 2.16252 2.09916 2.04237 2.13761 1.92847 2.11554 2.23196 2.23240 2.18527 2.18530 -0.26672 2.74574 0.38394 0.11253 -3.12906 -2.90996 0.13164 -0.06309 -3.11050 -3.11001 0.12577 -3.13996 -0.09530 0.05288 -3.02543 -3.12266 0.08221 -0.05001 3.12276 3.12338 0.01296 -3.08003 0.02789 -0.05784 3.10397 3.01885 -0.10252 0.05943 -3.10276 -3.10267 0.01833 -0.05754 3.01910 3.10435 -0.10219 0.05259 -3.12229 -3.02568 0.08262 0.02794 -3.08064 0.11228 -2.91015 -3.12879 0.13197 -0.09535 -3.14052 -0.26642 2.74600 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000011 0.000928 0.000174 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.806496e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 2 12 3 13 10 19 5 9 19 6 14 7 15 8 16 9 17 20 11 20 12 18 1.3734 1.2632 1.468 1.0944 1.4988 1.3131 1.4433 1.4782 1.3146 1.4218 1.0921 1.399 1.0901 1.4217 1.0901 1.4434 1.0921 1.3145 1.4679 1.3132 1.3735 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 1 1 3 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 3 9 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 19 20 12 3 13 13 10 19 19 9 19 19 6 14 14 7 15 15 8 16 16 9 17 17 8 20 20 11 20 20 12 18 18 11 4 10 127.9132 110.4906 127.8912 121.2052 120.2677 122.4768 117.0217 118.4787 123.9045 117.5897 120.6577 118.3429 120.899 120.7895 118.8838 120.3166 120.7855 120.3162 118.8882 120.6578 120.9033 118.3384 118.4814 117.5893 123.9036 120.2712 117.0181 122.48 110.4951 121.2078 127.8838 127.9066 125.2086 125.2109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 2 1 1 13 13 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 3 20 20 3 11 10 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 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 2 2 12 3 3 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 3 13 11 10 19 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 20 4 20 10 10 12 18 12 18 9 9 1 -15.2868 157.3159 22.0025 6.45 -179.2722 -166.7275 7.5503 -3.6155 -178.2327 -178.1977 7.1852 -179.9005 -5.4476 3.0242 -173.366 -178.9167 4.6932 -2.8615 178.9115 178.9559 0.729 -176.4732 1.6019 -3.2979 177.853 172.9994 -5.8497 3.3807 -177.7925 -177.7866 1.0402 -3.2745 173.0199 177.8822 -5.8234 3.0015 -178.8919 -173.3862 4.7204 1.6055 -176.5167 6.433 -166.7417 -179.2525 7.5728 -5.451 -179.9397 -15.2663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 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7.338 10.83 -16.984 6.86 10.124 8 C 13 -0.2245 0.0037 0.9745 0.9421 -0.2546 0.2181 0.2489 0.967 0.0537 -0.1056 -0.0444 0.15 -14.166 -5.957 20.123 -5.055 -2.126 7.18 -4.725 -1.987 6.712 9 C 13 0.2735 0.2599 0.9261 0.9617 -0.0535 -0.269 -0.0203 0.9642 -0.2645 -0.1158 -0.0265 0.1423 -15.536 -3.555 19.092 -5.544 -1.269 6.812 -5.182 -1.186 6.368 10 C 13 -0.5894 0.7733 -0.2338 0.8076 0.5572 -0.1931 0.0191 0.3026 0.9529 -0.1691 -0.0882 0.2573 -22.693 -11.839 34.531 -8.097 -4.224 12.322 -7.569 -3.949 11.518 11 C 13 0.4121 0.1462 0.8994 -0.619 0.7692 0.1586 0.6686 0.622 -0.4074 -0.2076 -0.0954 0.303 -27.858 -12.804 40.662 -9.94 -4.569 14.509 -9.292 -4.271 13.563 12 C 13 0.9393 -0.1136 -0.3237 0.3419 0.3864 0.8566 -0.0278 0.9153 -0.4018 -0.0179 -0.013 0.0309 -9.554 -6.939 16.492 -3.409 -2.476 5.885 -3.187 -2.315 5.501 13 H 1 -0.0677 0.9954 0.0671 0.062 -0.0629 0.9961 0.9958 0.0716 -0.0575 -0.0238 -0.0023 0.0261 -12.705 -1.244 13.949 -4.533 -0.444 4.977 -4.238 -0.415 4.653 14 H 1 0.9993 -0.0207 -0.03 0.0305 0.0227 0.9993 0.02 0.9995 -0.0233 -0.0059 0.0019 0.004 -3.131 1.022 2.109 -1.117 0.365 0.753 -1.044 0.341 0.703 15 H 1 0.9994 0.0194 0.0302 -0.0307 0.0227 0.9993 -0.0187 0.9996 -0.0233 -0.0059 0.0019 0.004 -3.138 1.022 2.116 -1.12 0.365 0.755 -1.047 0.341 0.706 16 H 1 0.0678 0.9955 0.0666 -0.0622 -0.0624 0.9961 0.9958 -0.0717 0.0577 -0.0238 -0.0023 0.0261 -12.704 -1.243 13.948 -4.533 -0.444 4.977 -4.238 -0.415 4.653 17 H 1 0.9386 0.1145 0.3254 -0.3438 0.386 0.856 0.0276 0.9154 -0.4017 -0.0179 -0.013 0.0309 -9.553 -6.94 16.493 -3.409 -2.477 5.885 -3.187 -2.315 5.502 18 H 1 -0.6504 -0.204 0.7316 0.7593 -0.1479 0.6338 -0.0211 0.9677 0.2511 -0.3602 -0.3396 0.6998 -13.892 -13.099 26.991 -4.957 -4.674 9.631 -4.634 -4.369 9.003 19 N 14 1.3223 0.0005 0.0000 1.3223 55.2117 -30.6710 -71.0621 0.0007 0.0013 -0.2997 70.7188 -15.1639 -55.5550 0.0007 0.0013 -0.2997 72.5472 0.0002 -0.0001 0.0764 0.0099 0.0006 0.7038 0.0009 0.0006 2.6133 -886.7468 -400.8794 -67.1749 0.0053 0.0118 -0.0003 -4.0982 0.0017 -0.4989 -219.8235 -444.1258 -115.4686 -7.3805 0.0135 0.0005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -568.8664962 1.323443 0. 0.787526 8.354E-9 2.44E-5 36.1789788,5.1252933,-41.3042721,27.8953127,0.2005275,-0.0787358 C01 [X(C12H6N2)] -0.4484027 -0.2638099 -0.0007208 0.000018092 -0.000001100 -0.000009373 -0.000045289 -0.000027761 0.000003618 0.000077893 0.000012759 0.000015283 0.000005159 -0.000056083 -0.000002448 0.000030952 0.000028800 -0.000007008 -0.000033309 0.000023416 -0.000004634 0.000000826 -0.000052772 0.000001927 0.000059260 0.000025021 0.000005771 -0.000059343 0.000026961 0.000008817 0.000033516 0.000045629 -0.000019307 -0.000030758 -0.000013679 -0.000000634 -0.000001640 0.000014905 0.000008831 0.000004503 0.000002583 0.000003266 -0.000004196 -0.000005544 0.000007084 0.000005263 -0.000005899 -0.000001776 -0.000003019 0.000008677 0.000004656 -0.000008214 -0.000001856 -0.000010081 0.000002873 0.000001973 -0.000003147 -0.000025236 -0.000029344 -0.000011742 -0.000027334 0.000003313 0.000010897 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.5082,1.7133,.096;1.0303,.4276,.0271;-.4377,.4242,.0282;-2.4532,-.7498,-.0203;-3.1976,-1.9861,.0033;-4.6191,-1.9771,-.0253;-5.3282,-.7711,-.0077;-4.6447,.4753,-.0328;-3.2024,.5244,-.0062;-1.1962,1.7147,-.0472;-.4794,2.9956,-.0429;.8767,2.788,-.1087;1.5994,-.4933,-.1343;-2.6447,-2.9224,.1039;-5.1515,-2.9282,-.0422;-6.4181,-.7738,.0064;-5.1936,1.414,-.1332;-1.0076,3.9405,.1183;-1.1403,-.6843,-.0168;-2.5066,1.6397,-.0059; Gaussian 16 GINC-BELVIS27 ZGHIDA phenazine-H2.b1.q3.m2 EM64L-G16RevB.01 54 C1[X(C12H6N2)] 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 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.5082,1.7133,.096;1.0303,.4276,.0271;-.4377,.4242,.0282;-2.4532,-.7498,-.0203;-3.1976,-1.9861,.0033;-4.6191,-1.9771,-.0253;-5.3282,-.7711,-.0077;-4.6447,.4753,-.0328;-3.2024,.5244,-.0062;-1.1962,1.7147,-.0472;-.4794,2.9956,-.0429;.8767,2.788,-.1087;1.5994,-.4933,-.1343;-2.6447,-2.9224,.1039;-5.1515,-2.9282,-.0422;-6.4181,-.7738,.0064;-5.1936,1.414,-.1332;-1.0076,3.9405,.1183;-1.1403,-.6843,-.0168;-2.5066,1.6397,-.0059; phenazine-H2.b1.q3.m2 Redundant internal coordinates found in file. (old form). Charge = 3 Multiplicity = 2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 2 12 3 13 10 19 5 9 19 6 14 7 15 8 16 9 17 20 11 20 12 18 1.3734 1.2632 1.468 1.0944 1.4988 1.3131 1.4433 1.4782 1.3146 1.4218 1.0921 1.399 1.0901 1.4217 1.0901 1.4434 1.0921 1.3145 1.4679 1.3132 1.3735 1.0944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 3 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 3 9 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 19 20 12 3 13 13 10 19 19 9 19 19 6 14 14 7 15 15 8 16 16 9 17 17 8 20 20 11 20 20 12 18 18 11 4 10 127.9132 110.4906 127.8912 121.2052 120.2677 122.4768 117.0217 118.4787 123.9045 117.5897 120.6577 118.3429 120.899 120.7895 118.8838 120.3166 120.7855 120.3162 118.8882 120.6578 120.9033 118.3384 118.4814 117.5893 123.9036 120.2712 117.0181 122.48 110.4951 121.2078 127.8838 127.9066 125.2086 125.2109 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 2 1 1 13 13 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 3 20 20 3 11 10 18 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 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 2 2 12 3 3 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 3 13 11 10 19 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 20 4 20 10 10 12 18 12 18 9 9 1 1 -15.2868 157.3159 22.0025 6.45 -179.2722 -166.7275 7.5503 -3.6155 -178.2327 -178.1977 7.1852 -179.9005 -5.4476 3.0242 -173.366 -178.9167 4.6932 -2.8615 178.9115 178.9559 0.729 -176.4732 1.6019 -3.2979 177.853 172.9994 -5.8497 3.3807 -177.7925 -177.7866 1.0402 -3.2745 173.0199 177.8822 -5.8234 3.0015 -178.8919 -173.3862 4.7204 1.6055 -176.5167 6.433 -166.7417 -179.2525 7.5728 -5.451 -179.9397 -15.2663 157.3343 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00446 0.00569 0.00909 0.00932 0.01108 0.01353 0.01574 0.02002 0.02067 0.02444 0.02469 0.02505 0.02581 0.02602 0.02705 0.02847 0.04201 0.04595 0.09266 0.10004 0.10789 0.11410 0.11893 0.12377 0.12498 0.12875 0.14389 0.15434 0.16755 0.17148 0.18116 0.18487 0.18542 0.23496 0.25786 0.27872 0.28389 0.31816 0.32061 0.34621 0.34621 0.35289 0.35296 0.35686 0.35720 0.38173 0.40998 0.43465 0.43497 0.46691 0.49722 0.54808 0.62361 0.70554 Angle between quadratic step and forces= 71.13 degrees. 1 2 0.00025115 0.00000007 0.00000005 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.59537 2.38707 2.77418 2.06816 2.83231 2.48138 2.72737 2.79340 2.48426 2.68686 2.06370 2.64375 2.05993 2.68667 2.05992 2.72761 2.06370 2.48411 2.77394 2.48152 2.59552 2.06816 2.23251 1.92842 2.23212 2.11543 2.09907 2.13762 2.04241 2.06784 2.16254 2.05233 2.10587 2.06547 2.11009 2.10817 2.07491 2.09992 2.10810 2.09991 2.07499 2.10588 2.11016 2.06539 2.06789 2.05232 2.16253 2.09913 2.04235 2.13768 1.92850 2.11548 2.23199 2.23239 2.18530 2.18534 -0.26680 2.74568 0.38402 0.11257 -3.12889 -2.90994 0.13178 -0.06310 -3.11075 -3.11014 0.12540 -3.13986 -0.09508 0.05278 -3.02581 -3.12268 0.08191 -0.04994 3.12260 3.12337 0.01272 -3.08004 0.02796 -0.05756 3.10412 3.01941 -0.10210 0.05900 -3.10306 -3.10296 0.01815 -0.05715 3.01977 3.10463 -0.10164 0.05239 -3.12225 -3.02616 0.08239 0.02802 -3.08080 0.11228 -2.91019 -3.12855 0.13217 -0.09514 -3.14054 -0.26645 2.74600 0.00002 0.00002 -0.00003 -0.00000 0.00003 0.00004 -0.00002 0.00004 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00004 0.00000 0.00001 -0.00002 0.00003 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -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 -0.00001 -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 0.00012 0.00002 -0.00028 -0.00000 0.00008 0.00018 -0.00001 0.00017 -0.00008 0.00001 0.00002 -0.00010 0.00001 0.00020 0.00001 -0.00025 0.00002 0.00006 -0.00005 0.00005 -0.00002 -0.00000 -0.00004 0.00002 -0.00013 0.00010 0.00006 -0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00005 0.00002 -0.00010 -0.00007 -0.00003 0.00010 0.00000 0.00011 -0.00011 0.00005 -0.00017 0.00010 -0.00006 0.00001 0.00003 0.00001 0.00002 -0.00007 -0.00006 0.00006 -0.00001 0.00007 -0.00000 -0.00004 0.00035 0.00028 -0.00025 -0.00024 -0.00014 -0.00015 -0.00005 0.00006 0.00058 -0.00002 0.00049 -0.00043 -0.00033 0.00001 0.00038 0.00022 0.00059 -0.00009 0.00047 -0.00029 0.00027 -0.00025 -0.00004 -0.00023 -0.00002 -0.00061 -0.00040 0.00054 0.00042 0.00032 0.00021 -0.00064 -0.00096 -0.00052 -0.00085 0.00040 -0.00020 0.00073 0.00013 -0.00010 0.00050 0.00005 0.00010 -0.00048 -0.00044 -0.00027 0.00025 0.00000 -0.00004 0.00012 0.00002 -0.00028 -0.00000 0.00008 0.00018 -0.00001 0.00017 -0.00008 0.00001 0.00002 -0.00010 0.00001 0.00020 0.00001 -0.00025 0.00002 0.00006 -0.00005 0.00005 -0.00002 -0.00000 -0.00004 0.00002 -0.00013 0.00010 0.00006 -0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00005 0.00002 -0.00010 -0.00007 -0.00003 0.00010 0.00000 0.00011 -0.00011 0.00005 -0.00017 0.00010 -0.00006 0.00001 0.00003 0.00001 0.00002 -0.00007 -0.00006 0.00006 -0.00001 0.00007 -0.00000 -0.00004 0.00035 0.00028 -0.00025 -0.00024 -0.00014 -0.00015 -0.00005 0.00006 0.00058 -0.00002 0.00049 -0.00043 -0.00033 0.00001 0.00038 0.00022 0.00059 -0.00009 0.00047 -0.00029 0.00027 -0.00025 -0.00004 -0.00023 -0.00002 -0.00061 -0.00040 0.00054 0.00042 0.00032 0.00021 -0.00064 -0.00096 -0.00052 -0.00085 0.00040 -0.00020 0.00073 0.00013 -0.00010 0.00050 0.00005 0.00010 -0.00048 -0.00044 -0.00027 0.00025 0.00000 -0.00004 2.59549 2.38709 2.77390 2.06816 2.83239 2.48157 2.72735 2.79357 2.48417 2.68687 2.06371 2.64366 2.05994 2.68687 2.05994 2.72736 2.06371 2.48417 2.77389 2.48157 2.59550 2.06816 2.23247 1.92844 2.23199 2.11553 2.09913 2.13761 2.04237 2.06783 2.16255 2.05233 2.10593 2.06550 2.10999 2.10811 2.07488 2.10002 2.10811 2.10002 2.07488 2.10593 2.10999 2.06550 2.06783 2.05233 2.16255 2.09913 2.04237 2.13761 1.92845 2.11553 2.23199 2.23246 2.18530 2.18530 -0.26645 2.74596 0.38377 0.11234 -3.12903 -2.91009 0.13173 -0.06304 -3.11017 -3.11016 0.12589 -3.14028 -0.09541 0.05279 -3.02543 -3.12246 0.08251 -0.05004 3.12307 3.12308 0.01299 -3.08028 0.02792 -0.05779 3.10410 3.01880 -0.10249 0.05955 -3.10264 -3.10264 0.01836 -0.05779 3.01880 3.10411 -0.10249 0.05279 -3.12245 -3.02543 0.08251 0.02792 -3.08030 0.11233 -2.91009 -3.12903 0.13173 -0.09541 -3.14029 -0.26644 2.74596 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000011 0.001213 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.084732e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 2 12 3 13 10 19 5 9 19 6 14 7 15 8 16 9 17 20 11 20 12 18 1.3734 1.2632 1.468 1.0944 1.4988 1.3131 1.4433 1.4782 1.3146 1.4218 1.0921 1.399 1.0901 1.4217 1.0901 1.4434 1.0921 1.3145 1.4679 1.3132 1.3735 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 1 1 3 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 3 9 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 19 20 12 3 13 13 10 19 19 9 19 19 6 14 14 7 15 15 8 16 16 9 17 17 8 20 20 11 20 20 12 18 18 11 4 10 127.9132 110.4906 127.8912 121.2052 120.2677 122.4768 117.0217 118.4787 123.9045 117.5897 120.6577 118.3429 120.899 120.7895 118.8838 120.3166 120.7855 120.3162 118.8882 120.6578 120.9033 118.3384 118.4814 117.5893 123.9036 120.2712 117.0181 122.48 110.4951 121.2078 127.8838 127.9066 125.2086 125.2109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 2 1 1 13 13 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 3 20 20 3 11 10 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 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 2 2 12 3 3 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 3 13 11 10 19 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 20 4 20 10 10 12 18 12 18 9 9 1 -15.2868 157.3159 22.0025 6.45 -179.2722 -166.7275 7.5503 -3.6155 -178.2327 -178.1977 7.1852 -179.9005 -5.4476 3.0242 -173.366 -178.9167 4.6932 -2.8615 178.9115 178.9559 0.729 -176.4732 1.6019 -3.2979 177.853 172.9994 -5.8497 3.3807 -177.7925 -177.7866 1.0402 -3.2745 173.0199 177.8822 -5.8234 3.0015 -178.8919 -173.3862 4.7204 1.6055 -176.5167 6.433 -166.7417 -179.2525 7.5728 -5.451 -179.9397 -15.2663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 240 A 240 A 240 434 240 45 44 749.3233609636 20 20 20 1.00e+00 60 F 0.000000 1.373412 0.000000 2.335154 1.468032 0.000000 4.666179 3.677441 2.333005 0.000000 5.986536 4.868443 3.664291 1.443260 0.000000 7.153846 6.140142 4.822149 2.489442 1.421826 0.000000 7.274506 6.470561 5.034522 2.875024 2.452604 1.399014 0.000000 6.277471 5.675497 4.207705 2.510653 2.855410 2.452468 1.421726 0.000000 4.859315 4.233914 2.766678 1.478201 2.510509 2.874897 2.489467 1.443388 0.000000 2.708160 2.572850 1.498793 2.766676 4.207570 5.034456 4.822207 3.664444 2.333024 0.000000 2.369375 2.979777 2.572786 4.233794 5.675242 6.470363 6.140060 4.868463 3.677344 1.467906 0.000000 1.263181 2.369373 2.708219 4.859322 6.277357 7.274468 7.153922 5.986700 4.666214 2.335174 1.373488 0.000000 2.220432 1.094424 2.240023 4.062299 5.025787 6.394004 6.934229 6.319499 4.910042 3.563369 4.062236 3.360019 0.000000 6.223816 4.973285 4.009466 2.184520 1.092062 2.192924 3.441136 3.944966 3.493369 4.860360 6.303412 6.712271 4.895835 0.000000 8.118702 7.034226 5.784694 3.467881 2.169594 1.090068 2.164505 3.440956 3.964924 6.099176 7.544519 8.307758 7.177127 2.511086 0.000000 8.307822 7.544729 6.099257 3.965049 3.441078 2.164496 1.090063 2.169548 3.467957 5.784793 7.034197 8.118816 8.023613 4.343352 2.499547 0.000000 6.712323 6.303610 4.860452 3.493473 3.944984 3.441065 2.192879 1.092061 2.184584 4.009571 4.973252 6.223920 7.055595 5.035619 4.343313 2.511109 0.000000 3.360017 4.062263 3.563339 4.910003 6.319308 6.934075 6.393952 5.025834 4.062278 2.239936 1.094422 2.220431 5.149558 7.055448 8.023461 7.177140 4.895799 0.000000 3.574249 2.439153 1.313091 1.314612 2.434729 3.711340 4.188801 3.691289 2.390245 2.399764 3.738855 4.016668 2.748776 2.699453 4.596267 5.278669 4.565697 4.628624 0.000000 4.016707 3.738987 2.399777 2.390176 3.691064 4.188600 3.711264 2.434765 1.314534 1.313162 2.439141 3.574360 4.628682 4.565516 5.278471 4.596252 2.699453 2.748816 2.695887 0.000000 C12H6N2(3+,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:-3.6175,.6245,.0942;-2.5539,1.4898,.0156;-1.2866,.7489,.0281;1.0459,.7389,-.0169;2.3141,1.4277,-.0005;3.535,.6993,-.0179;3.5351,-.6993,.018;2.3143,-1.4277,.0006;1.046,-.7389,.0165;-1.2866,-.7489,-.0278;-2.5537,-1.4898,-.0156;-3.6175,-.6246,-.0942;-2.5776,2.5698,-.1601;2.3118,2.5164,.0859;4.476,1.2492,-.0406;4.4761,-1.249,.0406;2.3119,-2.5163,-.0855;-2.5774,-2.5698,.1598;-.1192,1.3478,-.0231;-.1191,-1.3477,.023; 2.1946726 0.4906899 0.4012409 1 -568.866496194 1.3234 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 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=844965977. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 2.76D-14 1.59D-09 XBig12= 3.60D+03 3.09D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.76D-14 1.59D-09 XBig12= 4.92D+02 3.51D+00. 60 vectors produced by pass 2 Test12= 2.76D-14 1.59D-09 XBig12= 1.89D+01 9.54D-01. 60 vectors produced by pass 3 Test12= 2.76D-14 1.59D-09 XBig12= 4.23D-01 1.91D-01. 60 vectors produced by pass 4 Test12= 2.76D-14 1.59D-09 XBig12= 2.17D-03 7.53D-03. 60 vectors produced by pass 5 Test12= 2.76D-14 1.59D-09 XBig12= 1.71D-05 4.53D-04. 60 vectors produced by pass 6 Test12= 2.76D-14 1.59D-09 XBig12= 1.06D-07 3.69D-05. 33 vectors produced by pass 7 Test12= 2.76D-14 1.59D-09 XBig12= 4.33D-10 2.04D-06. 3 vectors produced by pass 8 Test12= 2.76D-14 1.59D-09 XBig12= 1.10D-12 1.03D-07. 2 vectors produced by pass 9 Test12= 2.76D-14 1.59D-09 XBig12= 4.44D-15 8.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 458 with 63 vectors. Isotropic polarizability for W= 0.000000 164.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.977 0.004 144.176 0.004 0.287 41.805 812.607 0.097 387.303 0.004 3.489 67.970 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C C C H H H H H H N N 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 14 14 0.00303 0.02968 -0.01690 -0.01237 -0.02217 0.00265 0.00262 -0.02216 -0.01239 -0.01685 0.02967 0.00341 0.00892 0.00911 0.00099 0.00100 0.00911 0.00893 0.16256 0.16262 3.41047 33.37065 -18.99997 -13.90905 -24.92719 2.98336 2.94477 -24.91211 -13.92742 -18.94582 33.35030 3.83166 39.88957 40.71557 4.43169 4.45537 40.70173 39.91492 52.52355 52.54361 1.21694 11.90748 -6.77966 -4.96309 -8.89464 1.06454 1.05077 -8.88926 -4.96965 -6.76034 11.90022 1.36723 14.23359 14.52833 1.58134 1.58979 14.52339 14.24264 18.74171 18.74887 1.13761 11.13125 -6.33771 -4.63956 -8.31482 0.99514 0.98227 -8.30978 -4.64569 -6.31965 11.12446 1.27810 13.30573 13.58125 1.47825 1.48615 13.57664 13.31419 17.51997 17.52666 1 2 3 4 5 6 7 8 9 10 11 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-0.000011737 -0.000027293 0.000003453 0.000010895 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.5082,1.7133,.096;1.0303,.4276,.0271;-.4377,.4242,.0282;-2.4532,-.7498,-.0203;-3.1976,-1.9861,.0033;-4.6191,-1.9771,-.0253;-5.3282,-.7711,-.0077;-4.6447,.4753,-.0328;-3.2024,.5244,-.0062;-1.1962,1.7147,-.0472;-.4794,2.9956,-.0429;.8767,2.788,-.1087;1.5994,-.4933,-.1343;-2.6447,-2.9224,.1039;-5.1515,-2.9282,-.0422;-6.4181,-.7738,.0064;-5.1936,1.414,-.1332;-1.0076,3.9405,.1183;-1.1403,-.6843,-.0168;-2.5066,1.6397,-.0059; Gaussian 16 27-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 54 C1[X(C12H6N2)] 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 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.5082,1.7133,.096;1.0303,.4276,.0271;-.4377,.4242,.0282;-2.4532,-.7498,-.0203;-3.1976,-1.9861,.0033;-4.6191,-1.9771,-.0253;-5.3282,-.7711,-.0077;-4.6447,.4753,-.0328;-3.2024,.5244,-.0062;-1.1962,1.7147,-.0472;-.4794,2.9956,-.0429;.8767,2.788,-.1087;1.5994,-.4933,-.1343;-2.6447,-2.9224,.1039;-5.1515,-2.9282,-.0422;-6.4181,-.7738,.0064;-5.1936,1.414,-.1332;-1.0076,3.9405,.1183;-1.1403,-.6843,-.0168;-2.5066,1.6397,-.0059; chk=phenazine-H2.b1.q3.m2.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 phenazine-H2.b1.q3.m2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "phenazine-H2.b1.q3.m2.chk" Charge = 3 Multiplicity = 2 6-311++G(3df,3pd) (5D, 7F) 744 A 654 A 654 938 744 45 44 749.3233609636 20 20 20 1.00e+00 60 F 0.000000 1.373412 0.000000 2.335154 1.468032 0.000000 4.666179 3.677441 2.333005 0.000000 5.986536 4.868443 3.664291 1.443260 0.000000 7.153846 6.140142 4.822149 2.489442 1.421826 0.000000 7.274506 6.470561 5.034522 2.875024 2.452604 1.399014 0.000000 6.277471 5.675497 4.207705 2.510653 2.855410 2.452468 1.421726 0.000000 4.859315 4.233914 2.766678 1.478201 2.510509 2.874897 2.489467 1.443388 0.000000 2.708160 2.572850 1.498793 2.766676 4.207570 5.034456 4.822207 3.664444 2.333024 0.000000 2.369375 2.979777 2.572786 4.233794 5.675242 6.470363 6.140060 4.868463 3.677344 1.467906 0.000000 1.263181 2.369373 2.708219 4.859322 6.277357 7.274468 7.153922 5.986700 4.666214 2.335174 1.373488 0.000000 2.220432 1.094424 2.240023 4.062299 5.025787 6.394004 6.934229 6.319499 4.910042 3.563369 4.062236 3.360019 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3.574360 4.628682 4.565516 5.278471 4.596252 2.699453 2.748816 2.695887 0.000000 C12H6N2(3+,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:-3.6175,.6245,.0942;-2.5539,1.4898,.0156;-1.2866,.7489,.0281;1.0459,.7389,-.0169;2.3141,1.4277,-.0005;3.535,.6993,-.0179;3.5351,-.6993,.018;2.3143,-1.4277,.0006;1.046,-.7389,.0165;-1.2866,-.7489,-.0278;-2.5537,-1.4898,-.0156;-3.6175,-.6246,-.0942;-2.5776,2.5698,-.1601;2.3118,2.5164,.0859;4.476,1.2492,-.0406;4.4761,-1.249,.0406;2.3119,-2.5163,-.0855;-2.5774,-2.5698,.1598;-.1192,1.3478,-.0231;-.1191,-1.3477,.023; 2.1946726 0.4906899 0.4012409 19 -569.020586109 1.3327 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C C C H H H H H H N N 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 14 14 -0.00352 0.01881 -0.01836 -0.01184 -0.00388 0.00413 0.00410 -0.00386 -0.01185 -0.01831 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8.28659 8.61963 8.73777 8.95249 9.03858 9.14621 9.17507 9.18747 9.32185 9.77707 9.84111 9.86418 9.96257 10.16415 10.24899 10.61366 10.62324 10.76510 11.11108 23.92774 24.32517 24.53490 24.59492 24.66694 24.87542 25.08339 25.12136 25.13638 25.16365 25.38373 25.86205 35.75323 35.95416 -14.89101 -14.89098 -10.77694 -10.77670 -10.76811 -10.76783 -10.75490 -10.75488 -10.74001 -10.74000 -10.73674 -10.73530 -10.70084 -10.70032 -1.52964 -1.45932 -1.39717 -1.36164 -1.29556 -1.28474 -1.26051 -1.19786 -1.17590 -1.13379 -1.12388 -1.07563 -1.06232 -1.01957 -0.99773 -0.97818 -0.97466 -0.96268 -0.96006 -0.94631 -0.94298 -0.89062 -0.88943 -0.87152 -0.87006 -0.84435 -0.81369 -0.78682 -0.77237 -0.77009 -0.70417 -0.68615 -0.61683 -0.57033 -0.54113 -0.53357 -0.50587 -0.45055 -0.39789 -0.37730 -0.36202 -0.34903 -0.34715 -0.33328 -0.33125 -0.32759 -0.32619 -0.31532 -0.30494 -0.30113 -0.29914 -0.29084 -0.28384 -0.28189 -0.27612 -0.27485 -0.25755 -0.25672 -0.25386 -0.25236 -0.24793 -0.24141 -0.23924 -0.23060 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0.32554 0.32725 0.32955 0.33496 0.35086 0.35441 0.35769 0.36094 0.36225 0.36338 0.37792 0.38449 0.39079 0.39967 0.40948 0.41578 0.42198 0.42965 0.44146 0.44714 0.46121 0.47243 0.47989 0.49723 0.51508 0.52362 0.52372 0.53311 0.53578 0.53811 0.55541 0.55718 0.56749 0.57143 0.58239 0.60110 0.61451 0.61951 0.63705 0.64053 0.64481 0.65499 0.65889 0.70276 0.70648 0.70914 0.72324 0.72639 0.74209 0.74757 0.75291 0.77309 0.77682 0.79142 0.80029 0.81732 0.82338 0.82450 0.83203 0.84207 0.85097 0.86763 0.86918 0.87561 0.88196 0.89713 0.90309 0.90603 0.92263 0.92340 0.93140 0.94439 0.94446 0.95047 0.97191 0.97193 0.98846 0.99489 0.99738 0.99983 1.02429 1.02542 1.02678 1.03767 1.04786 1.04843 1.06172 1.06400 1.07836 1.08054 1.08633 1.09548 1.09995 1.11194 1.11810 1.12427 1.14413 1.15258 1.16929 1.17214 1.18098 1.20375 1.23072 1.24670 1.26082 1.26245 1.27027 1.29475 1.30034 1.30913 1.32940 1.34731 1.34772 1.39330 1.39427 1.39596 1.42216 1.43629 1.43928 1.45136 1.47738 1.48536 1.48803 1.49926 1.51575 1.51796 1.52027 1.53174 1.53808 1.55809 1.56026 1.58799 1.60327 1.61686 1.62199 1.63541 1.64433 1.67443 1.68379 1.70891 1.75037 1.75180 1.78097 1.78263 1.81423 1.82096 1.82413 1.84927 1.86153 1.87810 1.89319 1.90034 1.91497 1.93474 1.94663 1.96470 2.02402 2.04166 2.05645 2.07150 2.09361 2.10654 2.11257 2.13195 2.13565 2.14447 2.15339 2.16930 2.18332 2.19693 2.21996 2.22385 2.24053 2.25218 2.25819 2.26404 2.26973 2.27065 2.27516 2.31179 2.31543 2.33193 2.34460 2.34622 2.34866 2.35625 2.36957 2.37072 2.38462 2.41825 2.42020 2.43478 2.43872 2.45362 2.46820 2.48830 2.49121 2.50066 2.51043 2.51349 2.53061 2.53261 2.54191 2.55453 2.55964 2.57276 2.57764 2.59547 2.60118 2.61275 2.62387 2.64025 2.64457 2.65347 2.66227 2.67363 2.69006 2.69502 2.72688 2.74392 2.75100 2.75163 2.78084 2.78255 2.78979 2.79240 2.81627 2.82473 2.84022 2.84574 2.85942 2.87035 2.87089 2.88371 2.90982 2.91481 2.92865 2.94300 2.97838 3.00449 3.01947 3.02533 3.03129 3.03938 3.05661 3.06087 3.08072 3.11187 3.12966 3.13402 3.14889 3.16344 3.17716 3.19261 3.20624 3.23530 3.23680 3.24532 3.25245 3.26723 3.27624 3.29771 3.30235 3.31477 3.32888 3.33134 3.35027 3.38151 3.39899 3.43395 3.45696 3.46250 3.47096 3.50190 3.51923 3.53696 3.54133 3.57844 3.59167 3.60309 3.62116 3.63555 3.63775 3.65526 3.67320 3.68919 3.71431 3.72703 3.74224 3.74431 3.76868 3.76941 3.83259 3.84890 3.87864 3.90160 3.91698 3.92824 3.94300 3.97750 3.99017 4.01380 4.02753 4.02969 4.04264 4.08407 4.09676 4.09789 4.11109 4.12333 4.14315 4.14640 4.16191 4.20319 4.22206 4.22456 4.24351 4.25314 4.28377 4.31573 4.35772 4.35807 4.39853 4.45301 4.46600 4.46648 4.50914 4.52679 4.53338 4.53697 4.63225 4.69247 4.71827 4.74577 4.80089 4.89331 4.91863 4.94019 5.11054 5.13125 5.19098 5.22666 5.26010 5.26047 5.33089 5.35731 5.44045 5.68684 5.83530 5.86328 5.92256 6.09139 6.36317 6.52943 6.54186 6.55091 6.61935 6.63733 6.65197 6.65815 6.66185 6.68234 6.69384 6.71303 6.71416 6.72787 6.76501 6.82952 6.86796 6.87365 6.91805 6.91989 6.95448 6.96065 6.97567 6.98197 6.98620 6.99772 7.00116 7.01888 7.04629 7.05226 7.08459 7.09651 7.10678 7.11655 7.13772 7.14257 7.17037 7.24912 7.25341 7.27797 7.29742 7.34324 7.39900 7.41801 7.44135 7.47269 7.50306 7.54989 7.62775 7.64295 7.65167 7.70772 7.72699 7.74841 7.80707 7.81621 7.89785 7.92709 7.93622 7.94280 7.94399 7.96015 7.99841 8.00434 8.05271 8.09497 8.10029 8.12765 8.21950 8.23671 8.29131 8.62546 8.73856 8.95434 9.04406 9.15157 9.17778 9.18929 9.32301 9.80426 9.86815 9.89114 9.98760 10.16992 10.25499 10.63316 10.63714 10.77698 11.13247 23.93055 24.32643 24.53591 24.59648 24.66791 24.87370 25.07963 25.11828 25.14111 25.16884 25.38272 25.86516 35.76037 35.96129 2-A. -0.42 0.1437 0.8961 0.6205 0.766 0.168 0.6623 -0.6265 0.4109 -0.2262 -0.1028 0.329 -30.349 -13.801 44.15 -10.829 -4.924 15.754 -10.123 -4.603 14.727 1 C 13 0.5967 0.7683 -0.2317 0.8022 -0.5634 0.1975 -0.0212 0.3037 0.9525 -0.1869 -0.0991 0.286 -25.076 -13.301 38.377 -8.948 -4.746 13.694 -8.365 -4.437 12.801 2 C 13 -0.2891 0.2632 0.9204 0.9571 0.058 0.284 0.0214 0.963 -0.2686 -0.1243 -0.0314 0.1556 -16.673 -4.213 20.887 -5.95 -1.503 7.453 -5.562 -1.405 6.967 3 C 13 0.2402 0.0106 0.9707 0.9394 0.2496 -0.2352 -0.2448 0.9683 0.05 -0.1138 -0.0495 0.1634 -15.275 -6.645 21.92 -5.451 -2.371 7.822 -5.095 -2.217 7.312 4 C 13 0.0901 -0.011 0.9959 -0.5567 0.8286 0.0595 0.8258 0.5598 -0.0685 -0.413 0.1675 0.2454 -55.415 22.481 32.933 -19.773 8.022 11.751 -18.484 7.499 10.985 5 C 13 -0.0626 0.1746 0.9826 0.7528 -0.6381 0.1613 0.6552 0.7499 -0.0915 -0.0246 0.0065 0.0181 -3.307 0.877 2.431 -1.18 0.313 0.867 -1.103 0.292 0.811 6 C 13 0.0614 0.1747 0.9827 0.7538 0.6372 -0.1604 -0.6542 0.7506 -0.0926 -0.025 0.0067 0.0183 -3.354 0.899 2.455 -1.197 0.321 0.876 -1.119 0.3 0.819 7 C 13 -0.0905 -0.0106 0.9958 0.5567 0.8286 0.0594 0.8257 -0.5598 0.0691 -0.4129 0.1675 0.2454 -55.406 22.475 32.931 -19.77 8.02 11.751 -18.481 7.497 10.985 8 C 13 -0.2383 0.0085 0.9712 0.9398 -0.2502 0.2328 0.245 0.9681 0.0517 -0.114 -0.0495 0.1635 -15.302 -6.639 21.941 -5.46 -2.369 7.829 -5.104 -2.215 7.319 9 C 13 0.2867 0.2646 0.9207 0.9578 -0.0578 -0.2817 -0.0213 0.9626 -0.27 -0.1245 -0.0315 0.1559 -16.705 -4.222 20.927 -5.961 -1.507 7.467 -5.572 -1.408 6.98 10 C 13 -0.5964 0.7685 -0.2318 0.8024 0.5632 -0.1972 0.021 0.3036 0.9526 -0.1868 -0.0991 0.2859 -25.072 -13.299 38.371 -8.946 -4.745 13.692 -8.363 -4.436 12.799 11 C 13 0.4187 0.1441 0.8966 -0.6206 0.7662 0.1667 0.663 0.6262 -0.4102 -0.226 -0.1034 0.3294 -30.33 -13.878 44.207 -10.822 -4.952 15.774 -10.117 -4.629 14.746 12 C 13 0.9474 -0.1172 -0.2978 0.3193 0.4096 0.8545 -0.0218 0.9047 -0.4255 -0.0186 -0.0128 0.0314 -9.922 -6.841 16.763 -3.541 -2.441 5.982 -3.31 -2.282 5.592 13 H 1 -0.063 0.9964 0.0559 0.0621 -0.052 0.9967 0.9961 0.0663 -0.0586 -0.0243 -0.0028 0.0271 -12.962 -1.506 14.468 -4.625 -0.538 5.163 -4.324 -0.502 4.826 14 H 1 0.9993 -0.0029 -0.0378 0.0378 0.0262 0.9989 0.0019 0.9997 -0.0263 -0.0058 0.0018 0.004 -3.108 0.972 2.135 -1.109 0.347 0.762 -1.037 0.324 0.712 15 H 1 0.9993 0.0015 0.038 -0.038 0.0262 0.9989 -5.0E-4 0.9997 -0.0262 -0.0058 0.0018 0.004 -3.115 0.972 2.143 -1.111 0.347 0.765 -1.039 0.324 0.715 16 H 1 0.0632 0.9965 0.0554 -0.0623 -0.0515 0.9967 0.9961 -0.0664 0.0588 -0.0243 -0.0028 0.0271 -12.961 -1.506 14.467 -4.625 -0.537 5.162 -4.323 -0.502 4.826 17 H 1 0.9468 0.1181 0.2993 -0.3211 0.4092 0.8541 0.0216 0.9048 -0.4254 -0.0186 -0.0128 0.0314 -9.922 -6.843 16.764 -3.54 -2.442 5.982 -3.309 -2.283 5.592 18 H 1 -0.5878 -0.2123 0.7806 0.8087 -0.129 0.5739 -0.0212 0.9687 0.2475 -0.3977 -0.3738 0.7715 -15.338 -14.415 29.753 -5.473 -5.144 10.617 -5.116 -4.808 9.925 19 N 14 1.3110 0.0005 0.0001 1.3110 56.0975 -30.3869 -71.0635 0.0008 0.0012 -0.3147 71.2152 -15.2693 -55.9459 0.0008 0.0012 -0.3147 71.5204 0.0001 -0.0001 -0.0430 0.0101 0.0010 0.9416 0.0010 0.0005 2.3901 -867.7345 -402.2817 -69.0139 0.0059 0.0113 -0.0003 -4.2750 0.0015 -0.5767 -218.3875 -444.5984 -115.0611 -6.9041 0.0134 0.0007 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-BELVIS27 ZGHIDA 2020-01-27T00:00:00.000 0 phenazine-H2.b1.q3.m2 3 2 Version=EM64L-G16RevB.01 State=2-A HF=-569.0205861 S2=1.332676 S2-1=0. S2A=0.789726 RMSD=7.643e-09 Dipole=-0.444568,-0.2615476,-0.0007134 Quadrupole=36.433143,5.1619868,-41.5951298,28.0906603,0.1971609,-0.0710342 PG=C01 [X(C12H6N2)] 0 1.5081564384 1.7133215901 0.0959949225 0 1.0303114643 0.4275596123 0.0271413361 0 -0.4377159038 0.4241630438 0.0282149281 0 -2.453233159 -0.7498269656 -0.020280826 0 -3.1976359889 -1.9860749295 0.0032825045 0 -4.6191460917 -1.9770658577 -0.0253180742 0 -5.328151079 -0.7711461641 -0.0077110106 0 -4.6446677072 0.4752581124 -0.032845375 0 -3.2023631284 0.524411691 -0.0061842643 0 -1.1962127798 1.7146542429 -0.0472453322 0 -0.4793863195 2.9956268277 -0.042939997 0 0.8767308958 2.7880440042 -0.1086996232 0 1.5993507409 -0.4932502528 -0.134310564 0 -2.6446680833 -2.9223948177 0.1039351776 0 -5.1514932833 -2.9281548128 -0.0421682782 0 -6.4181198363 -0.7738483404 0.006370744 0 -5.1935725886 1.4140013042 -0.1331572471 0 -1.0075861374 3.940483839 0.1183377589 0 -1.1402615776 -0.6842638685 -0.0168017211 0 -2.5065828757 1.6397101415 -0.0059160588