Gaussian 16 GINC-BELVIS16 ZGHIDA anthracene-Hc.q3.m1 EM64L-G16RevB.01 20-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 23 23 45 45 255 (6D, 7F) 6-31G(d,p) 63 63 C1[X(C14H9)] C1[X(C14H9)] RB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 168.14979999999997 3 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-1.1211,-.7376,-.008;-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;1.5573,-.4403,.0066;-.5634,-1.6868,-.0037;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/anthracene-Hc.q3.m1.gjf-146525/Gau-32587.inp" -scrdir="/temporal/zghida/anthracene-Hc.q3.m1.gjf-146525/" chk=anthracene-Hc.q3.m1.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 anthracene-Hc.q3.m1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 2 14 3 15 4 12 5 16 6 10 7 17 8 18 9 19 10 20 11 12 21 13 14 22 23 1.3646 1.4258 1.4328 1.1005 1.3991 1.4287 1.3991 1.101 1.4328 1.4288 1.3646 1.1005 1.4258 1.1 1.3646 1.1 1.4328 1.1005 1.3991 1.3991 1.101 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 A40 2 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 10 10 12 3 3 11 12 12 14 1 1 13 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 12 12 13 13 13 14 14 14 14 3 15 15 4 12 12 5 16 16 6 10 10 7 17 17 8 18 18 9 19 19 10 20 20 9 11 11 12 21 21 11 13 13 14 22 22 13 23 23 120.4489 120.7675 121.1578 118.0746 121.7035 118.7822 119.5142 120.9763 119.5252 119.4985 121.7006 119.5092 118.7901 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 120.9759 119.499 119.5251 119.5096 118.7949 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 14 14 2 2 1 1 15 15 2 2 12 12 2 2 4 4 3 3 16 16 4 4 10 10 4 4 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 5 5 9 9 10 10 21 21 3 3 11 11 12 12 22 22 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 14 14 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 15 13 23 4 12 4 12 5 16 5 16 11 13 11 13 6 10 6 10 7 17 7 17 9 11 9 11 8 18 8 18 9 19 9 19 10 20 10 20 5 11 5 11 12 21 12 21 3 13 3 13 14 22 14 22 1 23 1 23 -0.1018 -179.9786 0.078 179.9999 -179.9865 0.065 -0.106 179.9455 179.9003 -0.0317 -0.1515 179.9164 -179.9353 -0.0041 0.115 -179.9538 -179.9531 0.0639 -0.021 179.996 179.7643 -0.0524 -0.2525 179.9308 -179.8326 0.0609 0.1839 -179.9227 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 179.9991 179.7937 -0.1107 0.0089 -179.9202 179.9133 -0.0159 -0.0189 179.9695 179.9107 -0.1009 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 255 A 255 A 455 255 753.0031723662 23 1.00e+00 60 F Berny optimization. local minimum Step number 8 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01755 0.01761 0.01771 0.01817 0.01822 0.01895 0.01923 0.01972 0.01998 0.02018 0.02087 0.02100 0.02100 0.02100 0.02126 0.02136 0.02193 0.02228 0.02341 0.02370 0.07158 0.11653 0.15730 0.16000 0.16002 0.16003 0.16011 0.16037 0.16180 0.18610 0.19181 0.21996 0.22458 0.23407 0.23977 0.24551 0.24864 0.25270 0.33568 0.33586 0.33598 0.33617 0.33627 0.33634 0.33669 0.33684 0.33901 0.34263 0.35803 0.38453 0.38717 0.39105 0.39722 0.41210 0.41916 0.44412 0.45654 0.46186 0.46742 0.49099 0.50630 0.51602 0.57025 -7.17087315e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.53108 2.49927 2.70944 2.06526 2.72867 2.72103 2.64221 2.05839 2.68867 2.73596 2.69894 2.05892 2.62330 2.05655 2.70739 2.05673 2.67894 2.05894 2.64761 2.72808 2.05902 2.66069 2.74031 2.06411 2.06711 2.58963 1.84459 2.23398 2.20461 2.10207 2.08459 2.09652 2.09983 2.08324 2.10011 2.10869 2.09625 2.07824 2.10805 2.09699 2.07814 2.09654 2.08216 2.10449 2.09843 2.10435 2.08040 2.10831 2.07607 2.09880 2.07679 2.09345 2.11295 2.11599 2.09133 2.07586 2.06432 2.11349 2.10537 2.14126 2.13994 2.00198 1.79280 2.31371 2.17668 -0.00012 -3.14153 -0.00009 -3.14154 -3.14144 0.00021 -0.00003 -3.14156 -3.14147 0.00003 0.00006 3.14156 3.14153 -0.00012 -0.00000 3.14154 3.14152 -0.00007 0.00002 -3.14156 3.14159 0.00002 -0.00001 -3.14158 -3.14157 0.00001 0.00003 -3.14158 -0.00000 3.14158 3.14156 -0.00004 0.00000 3.14158 -3.14158 -0.00001 0.00001 -3.14157 -3.14156 0.00004 -0.00003 3.14158 3.14156 -0.00003 0.00005 -3.14156 -3.14155 0.00002 -0.00005 3.14159 3.14156 0.00002 -0.00013 -3.14154 3.14141 0.00000 0.00021 -3.14151 -3.14155 -0.00010 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00008 0.00012 0.00002 -0.00001 -0.00003 0.00009 0.00011 -0.00001 0.00006 -0.00006 -0.00010 -0.00001 0.00005 0.00001 -0.00011 0.00001 0.00010 -0.00001 0.00005 0.00010 -0.00002 0.00006 -0.00018 -0.00001 0.00003 -0.00016 0.00007 -0.00014 0.00007 0.00006 -0.00000 -0.00006 0.00006 0.00002 -0.00008 -0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00005 -0.00006 0.00001 -0.00008 0.00007 -0.00001 0.00008 -0.00007 -0.00002 0.00001 0.00001 -0.00001 -0.00006 0.00007 0.00001 -0.00006 0.00005 0.00007 -0.00010 0.00003 0.00008 -0.00017 0.00009 0.00010 -0.00004 0.00007 -0.00004 -0.00012 -0.00017 0.00001 -0.00004 -0.00009 -0.00002 -0.00004 0.00003 0.00006 0.00010 0.00001 0.00005 0.00005 0.00004 -0.00003 -0.00004 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00011 -0.00004 0.00014 -0.00001 -0.00017 -0.00006 -0.00003 0.00007 -0.00010 -0.00007 0.00000 0.00003 0.00000 -0.00008 -0.00009 0.00002 -0.00007 -0.00002 0.00011 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00004 0.00001 -0.00008 -0.00010 0.00002 -0.00003 0.00005 0.00003 -0.00003 0.00029 -0.00014 -0.00004 0.00018 -0.00004 -0.00002 0.00006 -0.00007 0.00000 0.00007 -0.00003 0.00002 0.00001 -0.00002 0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00003 0.00001 -0.00004 0.00000 0.00011 -0.00012 -0.00002 0.00006 -0.00004 -0.00002 -0.00004 0.00006 -0.00017 -0.00001 0.00018 0.00004 -0.00002 0.00003 -0.00002 -0.00005 -0.00007 0.00001 -0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00001 0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00003 0.00000 0.00001 -0.00001 0.00005 -0.00002 0.00007 0.00000 -0.00007 -0.00003 -0.00001 0.00003 -0.00003 0.00005 0.00002 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00008 0.00001 -0.00000 0.00003 0.00000 -0.00009 -0.00000 0.00006 0.00000 -0.00003 0.00000 0.00000 0.00003 -0.00014 0.00002 -0.00000 0.00013 -0.00007 -0.00018 0.00025 0.00003 -0.00002 -0.00000 -0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00003 -0.00004 0.00001 0.00003 0.00001 0.00004 -0.00005 0.00000 -0.00007 0.00007 -0.00001 0.00006 -0.00005 0.00001 0.00002 -0.00003 -0.00000 0.00005 -0.00005 -0.00001 0.00000 0.00001 0.00005 -0.00014 0.00009 -0.00008 -0.00018 0.00027 0.00014 -0.00006 0.00010 -0.00006 -0.00017 -0.00024 0.00003 -0.00004 -0.00013 -0.00002 -0.00006 0.00005 0.00007 0.00013 0.00001 0.00006 0.00007 0.00007 -0.00004 -0.00005 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00000 0.00002 0.00003 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00005 -0.00002 -0.00004 -0.00001 0.00005 -0.00000 0.00003 -0.00003 0.00015 -0.00006 0.00021 -0.00001 -0.00024 -0.00009 -0.00004 0.00011 2.53106 2.49932 2.70946 2.06528 2.72865 2.72104 2.64224 2.05840 2.68866 2.73588 2.69895 2.05892 2.62333 2.05655 2.70730 2.05673 2.67900 2.05894 2.64758 2.72808 2.05902 2.66072 2.74018 2.06413 2.06711 2.58976 1.84452 2.23381 2.20486 2.10210 2.08457 2.09652 2.09983 2.08327 2.10009 2.10866 2.09625 2.07827 2.10801 2.09700 2.07817 2.09655 2.08220 2.10443 2.09844 2.10428 2.08047 2.10830 2.07613 2.09876 2.07680 2.09347 2.11292 2.11599 2.09139 2.07581 2.06432 2.11350 2.10537 2.14131 2.13980 2.00208 1.79272 2.31353 2.17694 0.00002 -3.14159 0.00001 3.14159 3.14157 -0.00003 -0.00000 3.14158 3.14159 0.00001 -0.00000 -3.14158 -3.14159 0.00001 0.00000 -3.14159 -3.14159 -0.00000 -0.00001 3.14158 -3.14158 0.00001 0.00001 -3.14158 -3.14159 0.00000 -0.00000 -3.14159 -0.00001 3.14158 3.14158 -0.00001 -0.00000 -3.14159 3.14159 -0.00000 0.00001 -3.14158 -3.14158 0.00001 -0.00001 3.14158 3.14158 -0.00001 -0.00000 -3.14159 -3.14159 0.00001 -0.00000 3.14159 3.14159 -0.00001 0.00002 3.14159 -3.14157 -0.00000 -0.00002 3.14158 3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000009 0.000461 0.000096 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.389137e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 2 14 3 15 4 12 5 16 6 10 7 17 8 18 9 19 10 20 11 12 21 13 14 22 23 1.3394 1.3226 1.4338 1.0929 1.444 1.4399 1.3982 1.0893 1.4228 1.4478 1.4282 1.0895 1.3882 1.0883 1.4327 1.0884 1.4176 1.0895 1.4011 1.4436 1.0896 1.408 1.4501 1.0923 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 10 10 12 3 3 11 12 12 14 1 1 13 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 12 12 13 13 13 14 14 14 14 3 15 15 4 12 12 5 16 16 6 10 10 7 17 17 8 18 18 9 19 19 10 20 20 9 11 11 12 21 21 11 13 13 14 22 22 13 23 23 148.3751 105.6873 127.9979 126.3149 120.4399 119.4382 120.122 120.3116 119.3611 120.3273 120.8192 120.1063 119.0745 120.7824 120.1489 119.0687 120.123 119.2989 120.5782 120.2313 120.5704 119.1982 120.7975 118.9499 120.2527 118.9914 119.9457 121.0628 121.2373 119.8247 118.938 118.2771 121.0942 120.6287 122.6853 122.6094 114.7053 102.7199 132.5657 124.7143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 14 14 2 2 1 1 15 15 2 2 12 12 2 2 4 4 3 3 16 16 4 4 10 10 4 4 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 5 5 9 9 10 10 21 21 3 3 11 11 12 12 22 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 14 14 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 15 13 23 4 12 4 12 5 16 5 16 11 13 11 13 6 10 6 10 7 17 7 17 9 11 9 11 8 18 8 18 9 19 9 19 10 20 10 20 5 11 5 11 12 21 12 21 3 13 3 13 14 22 14 22 1 23 1 -0.0069 -179.9965 -0.0054 180.0032 180.0085 0.0121 -0.0017 180.0019 180.0073 0.0016 0.0037 -180.002 -180.0038 -0.0067 -0.0003 -180.0031 -180.0043 -0.0038 0.0014 180.0019 -180.0003 0.0014 -0.0008 -179.9991 -179.9989 0.0005 0.0015 -179.999 0.0 179.9995 179.9983 -0.0021 0.0 -180.0008 180.0005 -0.0004 0.0008 -179.9987 -179.9984 0.0021 -0.0016 179.999 179.9979 -0.0015 0.003 -179.9983 -179.9976 0.0011 -0.003 179.9998 179.9982 0.0011 -0.0077 180.0031 -180.0106 0.0002 0.0122 180.0045 180.0022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-1.1211,-.7376,-.008;-2.52,-.7605,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;1.5573,-.4403,.0066;-.5634,-1.6868,-.0037;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7987,-.0178;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006; 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C C C C C C C C C H H H H H H H H H 0.297795 0.009744 0.014269 -0.024967 0.104099 -0.014156 -0.016254 -0.013453 -0.017872 0.112911 -0.041866 0.169945 -0.137331 0.035658 0.317394 0.257668 0.260938 0.273270 0.273824 0.260862 0.256535 0.286301 0.334685 3.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2062 0.2593 0.0001 3.2167 67.3714 -24.0516 -75.2589 0.2741 -0.0008 -0.0003 78.0178 -13.4052 -64.6126 0.2741 -0.0008 -0.0003 -52.5638 6.4512 0.0002 -7.4078 -16.1737 0.0043 1.8625 -0.1762 -0.0006 0.0035 -469.5218 -390.1739 -73.0997 85.0367 -0.0375 -18.0926 -0.0017 -0.0008 -0.0001 -253.0929 -492.3153 -128.3344 -0.0086 0.0032 0.5323 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -537.578585 7.381E-9 1.598E-5 38.8670252,9.1700062,-48.0370314,30.570939,0.2090844,-0.0496165 C01 [X(C14H9)] 1.1250746 0.5794659 0.0022578 -0.000021263 -0.000024834 -0.000003611 -0.000005956 -0.000005803 0.000017127 -0.000017321 0.000008466 -0.000008970 0.000002729 0.000000326 -0.000012258 -0.000019177 0.000021538 0.000001230 0.000023196 -0.000001033 0.000004538 -0.000013289 -0.000005870 -0.000001932 0.000009148 0.000034499 -0.000001739 -0.000028504 -0.000025109 0.000001322 0.000034654 -0.000008534 0.000002979 -0.000006547 -0.000019093 -0.000004319 -0.000020279 -0.000004874 0.000003104 0.000058561 -0.000009022 0.000018374 -0.000036192 0.000043780 -0.000015297 0.000026078 0.000008489 -0.000001100 0.000001250 -0.000001275 0.000002549 -0.000000355 0.000000283 -0.000000928 -0.000004251 0.000002547 0.000000358 0.000000558 -0.000006710 0.000001084 0.000003885 0.000003272 -0.000000925 0.000006764 0.000005598 -0.000000491 -0.000013730 -0.000001487 -0.000002464 0.000020042 -0.000015154 0.000001370 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.4013,1.7531,-.004;1.0409,.4631,-.0019;-.3928,.4611,-.0066;-1.1227,-.7848,-.0056;-2.5209,-.7836,-.0103;-3.2508,-2.0048,-.0095;-4.6791,-2.0027,-.0143;-5.3739,-.8009,-.0199;-4.6634,.4432,-.0208;-3.246,.4695,-.0161;-2.5455,1.6829,-.017;-1.1022,1.7142,-.0123;-.4113,2.9409,-.0133;1.0364,3.0243,-.0085;1.6894,-.4166,.0026;-.5735,-1.7254,-.0013;-2.7229,-2.9579,-.0052;-5.213,-2.9509,-.0136;-6.4622,-.7908,-.0236;-5.2297,1.3739,-.0251;-3.0932,2.6248,-.0213;-.9241,3.9053,-.0176;1.6066,3.9578,-.009; Gaussian 16 GINC-BELVIS16 ZGHIDA anthracene-Hc.q3.m1 EM64L-G16RevB.01 63 C1[X(C14H9)] RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.4013,1.7531,-.004;1.0409,.4631,-.0019;-.3928,.4611,-.0066;-1.1227,-.7848,-.0056;-2.5209,-.7836,-.0103;-3.2508,-2.0048,-.0095;-4.6791,-2.0027,-.0143;-5.3739,-.8009,-.0199;-4.6634,.4432,-.0208;-3.246,.4695,-.0161;-2.5455,1.6829,-.017;-1.1022,1.7142,-.0123;-.4113,2.9409,-.0133;1.0364,3.0243,-.0085;1.6894,-.4166,.0026;-.5735,-1.7254,-.0013;-2.7229,-2.9579,-.0052;-5.213,-2.9509,-.0136;-6.4622,-.7908,-.0236;-5.2297,1.3739,-.0251;-3.0932,2.6248,-.0213;-.9241,3.9053,-.0176;1.6066,3.9578,-.009; anthracene-Hc.q3.m1 Redundant internal coordinates found in file. (old form). Charge = 3 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 2 14 3 15 4 12 5 16 6 10 7 17 8 18 9 19 10 20 11 12 21 13 14 22 23 1.3394 1.3226 1.4338 1.0929 1.444 1.4399 1.3982 1.0893 1.4228 1.4478 1.4282 1.0895 1.3882 1.0883 1.4327 1.0884 1.4176 1.0895 1.4011 1.4436 1.0896 1.408 1.4501 1.0923 1.0939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A37 A38 A39 A40 2 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 10 10 12 3 3 11 12 12 14 1 1 13 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 12 12 13 13 13 14 14 14 14 3 15 15 4 12 12 5 16 16 6 10 10 7 17 17 8 18 18 9 19 19 10 20 20 9 11 11 12 21 21 11 13 13 14 22 22 13 23 23 148.3751 105.6873 127.9979 126.3149 120.4399 119.4382 120.122 120.3116 119.3611 120.3273 120.8192 120.1063 119.0745 120.7824 120.1489 119.0687 120.123 119.2989 120.5782 120.2313 120.5704 119.1982 120.7975 118.9499 120.2527 118.9914 119.9457 121.0628 121.2373 119.8247 118.938 118.2771 121.0942 120.6287 122.6853 122.6094 114.7053 102.7199 132.5657 124.7143 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 14 14 2 2 1 1 15 15 2 2 12 12 2 2 4 4 3 3 16 16 4 4 10 10 4 4 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 5 5 9 9 10 10 21 21 3 3 11 11 12 12 22 22 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 14 14 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 15 13 23 4 12 4 12 5 16 5 16 11 13 11 13 6 10 6 10 7 17 7 17 9 11 9 11 8 18 8 18 9 19 9 19 10 20 10 20 5 11 5 11 12 21 12 21 3 13 3 13 14 22 14 22 1 23 1 23 -0.0069 -179.9965 -0.0054 -179.9968 -179.9915 0.0121 -0.0017 -179.9981 -179.9927 0.0016 0.0037 179.998 179.9962 -0.0067 -0.0003 179.9969 179.9957 -0.0038 0.0014 -179.9981 179.9997 0.0014 -0.0008 -179.9991 -179.9989 0.0005 0.0015 -179.999 0.0 179.9995 179.9983 -0.0021 0.0 179.9992 -179.9995 -0.0004 0.0008 -179.9987 -179.9984 0.0021 -0.0016 179.999 179.9979 -0.0015 0.003 -179.9983 -179.9976 0.0011 -0.003 179.9998 179.9982 0.0011 -0.0077 -179.9969 179.9894 0.0002 0.0122 -179.9955 -179.9978 -0.0056 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00565 0.00894 0.00946 0.01202 0.01238 0.01274 0.01387 0.01504 0.01718 0.01932 0.01963 0.02065 0.02496 0.02580 0.02635 0.02752 0.02944 0.03044 0.03242 0.03674 0.06695 0.09083 0.11276 0.11537 0.11697 0.12313 0.12495 0.12668 0.12735 0.13276 0.16483 0.17047 0.17634 0.18576 0.19170 0.19477 0.19897 0.20354 0.24450 0.26479 0.26962 0.31790 0.33198 0.33302 0.34199 0.34663 0.34841 0.35020 0.35172 0.35683 0.35739 0.35843 0.35875 0.36082 0.36168 0.39372 0.40232 0.41376 0.44742 0.46015 0.47889 0.49867 0.55335 Angle between quadratic step and forces= 32.95 degrees. 1 2 0.00011397 0.00000002 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.53108 2.49927 2.70944 2.06526 2.72867 2.72103 2.64221 2.05839 2.68867 2.73596 2.69894 2.05892 2.62330 2.05655 2.70739 2.05673 2.67894 2.05894 2.64761 2.72808 2.05902 2.66069 2.74031 2.06411 2.06711 2.58963 1.84459 2.23398 2.20461 2.10207 2.08459 2.09652 2.09983 2.08324 2.10011 2.10869 2.09625 2.07824 2.10805 2.09699 2.07814 2.09654 2.08216 2.10449 2.09843 2.10435 2.08040 2.10831 2.07607 2.09880 2.07679 2.09345 2.11295 2.11599 2.09133 2.07586 2.06432 2.11349 2.10537 2.14126 2.13994 2.00198 1.79280 2.31371 2.17668 -0.00012 -3.14153 -0.00009 -3.14154 -3.14144 0.00021 -0.00003 -3.14156 -3.14147 0.00003 0.00006 3.14156 3.14153 -0.00012 -0.00000 3.14154 3.14152 -0.00007 0.00002 -3.14156 3.14159 0.00002 -0.00001 -3.14158 -3.14157 0.00001 0.00003 -3.14158 -0.00000 3.14158 3.14156 -0.00004 0.00000 3.14158 -3.14158 -0.00001 0.00001 -3.14157 -3.14156 0.00004 -0.00003 3.14158 3.14156 -0.00003 0.00005 -3.14156 -3.14155 0.00002 -0.00005 3.14159 3.14156 0.00002 -0.00013 -3.14154 3.14141 0.00000 0.00021 -3.14151 -3.14155 -0.00010 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00005 0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00008 0.00006 -0.00000 0.00002 -0.00000 -0.00009 -0.00000 0.00006 0.00000 -0.00004 -0.00003 0.00000 0.00007 -0.00014 0.00002 -0.00000 0.00016 -0.00006 -0.00026 0.00032 0.00004 -0.00005 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00008 0.00007 0.00000 0.00006 -0.00006 0.00001 0.00001 -0.00002 0.00001 0.00006 -0.00007 -0.00001 0.00001 0.00000 0.00006 -0.00019 0.00012 -0.00012 -0.00024 0.00036 0.00012 -0.00006 0.00010 -0.00006 -0.00015 -0.00021 0.00003 -0.00003 -0.00013 -0.00003 -0.00006 0.00003 0.00007 0.00012 0.00000 0.00005 0.00007 0.00007 -0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00003 0.00004 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00003 0.00002 0.00004 0.00003 -0.00005 -0.00003 -0.00004 -0.00002 0.00005 0.00000 0.00003 -0.00002 0.00013 -0.00005 0.00019 -0.00000 -0.00021 -0.00008 -0.00004 0.00010 -0.00005 0.00005 0.00005 0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00008 0.00006 -0.00000 0.00002 -0.00000 -0.00009 -0.00000 0.00006 0.00000 -0.00004 -0.00003 0.00000 0.00007 -0.00014 0.00002 -0.00000 0.00016 -0.00006 -0.00026 0.00032 0.00004 -0.00005 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00008 0.00007 0.00000 0.00006 -0.00006 0.00001 0.00001 -0.00002 0.00001 0.00006 -0.00007 -0.00001 0.00001 0.00000 0.00006 -0.00019 0.00012 -0.00012 -0.00024 0.00036 0.00012 -0.00006 0.00010 -0.00006 -0.00015 -0.00021 0.00003 -0.00003 -0.00013 -0.00003 -0.00006 0.00003 0.00007 0.00012 0.00000 0.00005 0.00007 0.00007 -0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00003 0.00004 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00003 0.00002 0.00004 0.00003 -0.00005 -0.00003 -0.00004 -0.00002 0.00005 0.00000 0.00003 -0.00002 0.00013 -0.00005 0.00019 -0.00000 -0.00021 -0.00008 -0.00004 0.00010 2.53103 2.49933 2.70948 2.06529 2.72866 2.72102 2.64224 2.05840 2.68866 2.73588 2.69900 2.05892 2.62332 2.05655 2.70730 2.05673 2.67900 2.05894 2.64758 2.72805 2.05902 2.66076 2.74017 2.06414 2.06711 2.58980 1.84453 2.23373 2.20493 2.10211 2.08454 2.09653 2.09981 2.08325 2.10013 2.10867 2.09626 2.07826 2.10802 2.09702 2.07815 2.09654 2.08219 2.10445 2.09843 2.10428 2.08047 2.10832 2.07612 2.09875 2.07680 2.09346 2.11293 2.11600 2.09140 2.07579 2.06432 2.11350 2.10537 2.14133 2.13975 2.00211 1.79268 2.31347 2.17704 -0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 -0.00000 3.14159 3.14159 0.00000 -0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 -3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000009 0.000640 0.000114 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.675405e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 2 14 3 15 4 12 5 16 6 10 7 17 8 18 9 19 10 20 11 12 21 13 14 22 23 1.3394 1.3226 1.4338 1.0929 1.444 1.4399 1.3982 1.0893 1.4228 1.4478 1.4282 1.0895 1.3882 1.0883 1.4327 1.0884 1.4176 1.0895 1.4011 1.4436 1.0896 1.408 1.4501 1.0923 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 10 10 12 3 3 11 12 12 14 1 1 13 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 12 12 13 13 13 14 14 14 14 3 15 15 4 12 12 5 16 16 6 10 10 7 17 17 8 18 18 9 19 19 10 20 20 9 11 11 12 21 21 11 13 13 14 22 22 13 23 23 148.3751 105.6873 127.9979 126.3149 120.4399 119.4382 120.122 120.3116 119.3611 120.3273 120.8192 120.1063 119.0745 120.7824 120.1489 119.0687 120.123 119.2989 120.5782 120.2313 120.5704 119.1982 120.7975 118.9499 120.2527 118.9914 119.9457 121.0628 121.2373 119.8247 118.938 118.2771 121.0942 120.6287 122.6853 122.6094 114.7053 102.7199 132.5657 124.7143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 14 14 2 2 1 1 15 15 2 2 12 12 2 2 4 4 3 3 16 16 4 4 10 10 4 4 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 5 5 9 9 10 10 21 21 3 3 11 11 12 12 22 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 14 14 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 15 13 23 4 12 4 12 5 16 5 16 11 13 11 13 6 10 6 10 7 17 7 17 9 11 9 11 8 18 8 18 9 19 9 19 10 20 10 20 5 11 5 11 12 21 12 21 3 13 3 13 14 22 14 22 1 23 1 -0.0069 180.0035 -0.0054 -179.9968 -179.9915 0.0121 -0.0017 180.0019 -179.9927 0.0016 0.0037 -180.002 179.9962 -0.0067 -0.0003 179.9969 179.9957 -0.0038 0.0014 180.0019 -180.0003 0.0014 -0.0008 -179.9991 180.0011 0.0005 0.0015 180.001 0.0 179.9995 179.9983 -0.0021 0.0 179.9992 -179.9995 -0.0004 0.0008 -179.9987 -179.9984 0.0021 -0.0016 179.999 179.9979 -0.0015 0.003 -179.9983 -179.9976 0.0011 -0.003 179.9998 -180.0018 0.0011 -0.0077 180.0031 -180.0106 0.0002 0.0122 180.0045 180.0022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 255 A 255 A 255 455 255 45 45 750.5815426076 23 23 23 1.00e+00 60 F 0.000000 1.339390 0.000000 2.210917 1.433771 0.000000 3.579305 2.497691 1.443951 0.000000 4.671010 3.773688 2.465334 1.398198 0.000000 5.980366 4.950780 3.774822 2.453094 1.422784 0.000000 7.146819 6.228854 4.943908 3.759154 2.478715 1.428216 0.000000 7.240655 6.538226 5.138501 4.251298 2.853122 2.440673 1.388193 0.000000 6.204579 5.704381 4.270614 3.747626 2.468886 2.826302 2.445897 1.432688 0.000000 4.821335 4.286961 2.853198 2.466155 1.447806 2.474363 2.857527 2.478321 1.417635 0.000000 3.947485 3.788244 2.475262 2.848533 2.466624 3.754585 4.258583 3.764201 2.454040 1.401058 0.000000 2.503867 2.481606 1.439907 2.499029 2.872489 4.295038 5.158344 4.957107 3.781172 2.478878 1.443635 0.000000 2.167153 2.872049 2.479873 3.793033 4.280459 5.702951 6.530938 6.215236 4.931450 3.760776 2.477416 1.407976 0.000000 1.322559 2.561222 2.934734 4.378467 5.210986 6.608554 7.611664 7.464913 6.257013 4.986592 3.824884 2.508062 1.450111 0.000000 2.188766 1.092887 2.259661 2.836053 4.226214 5.189256 6.562987 7.073768 6.410708 5.014323 4.726802 3.511895 3.960569 3.502356 0.000000 4.000026 2.719587 2.194043 1.089254 2.163209 2.691919 4.114946 4.888686 4.629309 3.458391 3.937775 3.480021 4.669215 5.015193 2.614112 0.000000 6.261243 5.086270 4.137546 2.698762 2.183701 1.089536 2.176918 3.417676 3.915717 3.467135 4.644222 4.945187 6.335623 7.065397 5.091828 2.477725 0.000000 8.116533 7.125188 5.905669 4.628557 3.456205 2.178392 1.088280 2.156038 3.438329 3.945745 5.346802 6.217873 7.600732 8.646368 7.352998 4.798710 2.490144 0.000000 8.264821 7.607254 6.197203 5.339600 3.941405 3.433231 2.156037 1.088376 2.181402 3.454364 4.632478 5.916458 7.109134 8.413385 8.160232 5.962510 4.321937 2.495361 0.000000 6.641888 6.336488 4.922292 4.639853 3.463091 3.915634 3.421246 2.179648 1.089545 2.180173 2.701919 4.141490 5.066826 6.479836 7.147060 5.593499 5.004924 4.324933 2.491023 0.000000 4.578337 4.665263 3.460334 3.938113 3.456141 4.632334 4.891683 4.115477 2.687930 2.160701 1.089585 2.189401 2.700524 4.148948 5.667815 5.027358 5.595013 5.965126 4.797550 2.475720 0.000000 3.168577 3.963653 3.484955 4.694341 4.953351 6.351680 7.000311 6.476856 5.095965 4.146806 2.751035 2.198423 1.092283 2.149398 5.050733 5.641718 7.095078 8.087253 7.261164 4.994616 2.518904 0.000000 2.214252 3.540197 4.027973 5.471866 6.286255 7.690783 8.662408 8.448288 7.187897 5.976298 4.734508 3.517376 2.259653 1.093867 4.375224 6.087070 8.159188 9.707674 9.362473 7.308352 4.885253 2.531286 0.000000 C14H9(3+) 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 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4808,.6379,0;-2.4936,1.543,-.0001;-1.275,.7876,0;.0028,1.4602,.0001;1.1895,.7209,0;2.4543,1.3725,0;3.666,.6165,0;3.6215,-.771,0;2.3611,-1.4523,0;1.1435,-.7262,0;-.092,-1.3867,0;-1.3342,-.6511,0;-2.5688,-1.328,-.0001;-3.8422,-.6343,.0001;-2.5797,2.6325,-.0001;.0331,2.5491,.0001;2.5093,2.4606,.0001;4.6202,1.1398,0;4.5403,-1.3543,-.0001;2.3505,-2.5418,0;-.1243,-2.4758,0;-2.6425,-2.4178,0;-4.8194,-1.126,.0002; 2.1466043 0.4598011 0.3786867 1 -537.578584979 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=541378050. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.31D-14 1.39D-09 XBig12= 1.40D+03 3.28D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.31D-14 1.39D-09 XBig12= 1.68D+02 2.11D+00. 69 vectors produced by pass 2 Test12= 1.31D-14 1.39D-09 XBig12= 2.05D+00 3.13D-01. 69 vectors produced by pass 3 Test12= 1.31D-14 1.39D-09 XBig12= 5.51D-03 9.11D-03. 69 vectors produced by pass 4 Test12= 1.31D-14 1.39D-09 XBig12= 6.45D-06 3.18D-04. 62 vectors produced by pass 5 Test12= 1.31D-14 1.39D-09 XBig12= 4.76D-09 7.26D-06. 14 vectors produced by pass 6 Test12= 1.31D-14 1.39D-09 XBig12= 4.12D-12 1.92D-07. 2 vectors produced by pass 7 Test12= 1.31D-14 1.39D-09 XBig12= 3.60D-15 6.21D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 423 with 72 vectors. Isotropic polarizability for W= 0.000000 161.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4431.400S 2020-01-20T17:52:51.000 -10.81063 -10.73816 -10.73648 -10.73474 -10.73454 -10.73285 -10.73125 -10.71754 -10.71303 -10.71248 -10.69995 -10.69765 -10.67840 -10.67605 -1.41025 -1.36398 -1.30894 -1.29795 -1.26376 -1.24122 -1.20115 -1.15147 -1.11015 -1.10321 -1.08205 -1.03125 -1.00830 -1.00411 -0.96674 -0.96029 -0.94122 -0.93055 -0.92031 -0.90790 -0.90300 -0.89544 -0.88964 -0.86377 -0.85935 -0.82084 -0.81835 -0.80031 -0.79421 -0.74467 -0.73718 -0.64695 -0.62086 -0.56664 -0.50455 -0.49309 -0.45596 -0.42175 -0.34350 -0.33208 -0.32659 -0.32299 -0.30578 -0.28728 -0.28560 -0.27727 -0.26662 -0.26162 -0.24085 -0.23209 -0.21485 -0.20550 -0.18201 -0.17912 -0.16804 -0.15882 -0.14108 -0.10986 -0.09169 -0.06519 -0.02888 -0.01551 0.00062 0.01947 0.01985 0.03094 0.04788 0.05387 0.06818 0.07406 0.07988 0.09034 0.09338 0.09745 0.10290 0.12552 0.12902 0.13141 0.13549 0.15146 0.15765 0.15826 0.16295 0.16782 0.17662 0.19347 0.21437 0.23366 0.25352 0.28367 0.31329 0.33174 0.34233 0.34903 0.35613 0.36047 0.36964 0.37684 0.38757 0.39493 0.40780 0.42976 0.43193 0.43811 0.46669 0.47135 0.49387 0.50359 0.53841 0.54750 0.59000 0.59615 0.61390 0.65007 0.65779 0.67780 0.69349 0.71301 0.71584 0.73090 0.76445 0.79852 0.80241 0.82367 0.82385 0.83935 0.85194 0.86564 0.86774 0.90160 0.91049 0.92934 0.94395 0.95115 0.97279 1.01573 1.02838 1.05100 1.08726 1.12526 1.19348 1.22516 1.26495 1.28059 1.29396 1.29839 1.31681 1.31979 1.34757 1.34991 1.36253 1.39961 1.40697 1.42923 1.43400 1.43942 1.44264 1.46064 1.46316 1.49353 1.52962 1.53748 1.54363 1.54947 1.58414 1.61151 1.65937 1.68565 1.70277 1.73276 1.74995 1.75772 1.77190 1.77573 1.78286 1.78870 1.83334 1.85398 1.86566 1.90096 1.94409 1.94884 1.95913 1.97208 1.98345 1.99646 2.00313 2.02166 2.02953 2.05159 2.08122 2.08644 2.09727 2.10390 2.11564 2.11980 2.14149 2.14449 2.16150 2.19326 2.22184 2.23215 2.24922 2.26662 2.27959 2.31902 2.35076 2.37669 2.42283 2.43746 2.48313 2.51841 2.55554 2.62456 2.70012 2.71488 2.71745 2.79803 2.81906 2.85818 2.89811 2.93770 2.98728 3.03480 3.10703 3.17523 3.34852 3.56373 3.59891 3.63659 3.64429 3.66324 3.67033 3.70877 3.80724 3.89788 3.93674 4.01492 4.03350 4.22388 4.42102 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C C C C C C C C C H H H H H H H H H 0.297796 0.009745 0.014268 -0.024968 0.104098 -0.014157 -0.016255 -0.013452 -0.017871 0.112911 -0.041866 0.169945 -0.137331 0.035659 0.317394 0.257669 0.260938 0.273271 0.273824 0.260862 0.256535 0.286301 0.334685 3.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C C C C C C C C C 0.297796 0.327139 0.014268 0.232701 0.104098 0.246781 0.257015 0.260372 0.242991 0.112911 0.214669 0.169945 0.148970 0.370344 3.00000 299.158 1.610 142.019 -0.001 -0.000 42.162 722.352 2.207 303.795 -0.002 -0.000 68.256 -2.2289 -0.0008 0.0009 0.0011 0.7477 3.4048 86.4880 117.4737 212.1079 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 86.4879 117.4737 212.1079 235.5179 263.8960 363.0816 369.0955 383.4974 391.5249 416.3770 426.7008 451.1608 455.5457 544.4415 584.2422 596.8362 662.4561 686.7707 733.1324 743.0997 768.8235 811.3301 816.1013 825.0866 908.1313 909.4918 926.9308 976.6234 992.2891 1025.5783 1035.3322 1040.9978 1051.6351 1052.1986 1077.8815 1135.7131 1170.2888 1216.1910 1223.7482 1234.6265 1266.6711 1273.5952 1323.4421 1364.7225 1401.1225 1417.4563 1444.1693 1460.5033 1496.0702 1498.6403 1522.6869 1565.9588 1590.7323 1746.0414 3139.7480 3150.9727 3158.9424 3187.7358 3190.4217 3192.3299 3193.3635 3203.4504 3211.0761 5.1952 4.0111 5.1396 4.6320 3.5754 6.8010 2.8373 5.1616 2.9220 2.8666 2.5079 2.9092 6.6752 6.5920 1.5385 6.9265 6.0933 3.7450 2.7741 5.4342 1.1683 1.3959 5.1495 3.5802 1.5655 5.5358 1.4002 1.5042 1.5270 2.2548 1.5335 2.4038 1.4640 1.7742 2.0716 1.7112 1.9201 1.2158 2.2257 3.2331 1.6740 1.6433 1.9536 3.4295 4.1498 2.6341 1.8904 4.1064 2.4336 3.2899 3.5653 5.3874 4.0028 8.5604 1.0948 1.0963 1.0980 1.0954 1.0957 1.0949 1.0948 1.0941 1.0995 0.0229 0.0326 0.1362 0.1514 0.1467 0.5282 0.2277 0.4473 0.2639 0.2928 0.2690 0.3489 0.8162 1.1512 0.3094 1.4537 1.5755 1.0407 0.8785 1.7680 0.4069 0.5414 2.0207 1.4360 0.7607 2.6979 0.7088 0.8453 0.8858 1.3973 0.9685 1.5348 0.9540 1.1573 1.4180 1.3004 1.5494 1.0596 1.9638 2.9036 1.5824 1.5705 2.0160 3.7633 4.7998 3.1182 2.3230 5.1607 3.2093 4.3534 4.8704 7.7838 5.9678 15.3763 6.3587 6.4130 6.4555 6.5585 6.5713 6.5742 6.5780 6.6154 6.6798 6.9831 0.0811 0.8800 0.7206 0.0544 4.7014 17.5428 0.0483 11.6084 8.1495 8.1391 6.6408 20.1673 5.8925 17.6681 7.5476 1.5777 4.1766 8.3137 0.8629 42.9335 54.4772 19.4541 21.1216 0.2957 2.1789 0.2426 23.4713 1.4106 71.9687 2.6573 17.2799 0.0060 24.5658 60.1395 156.7646 27.9537 14.5714 65.3542 30.7295 121.6017 10.0759 9.1474 95.8701 87.0275 24.7596 135.9746 36.9061 121.8907 75.6810 38.9051 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -537.578585 5.972E-9 1.597E-5 0.1775201 0.1876337 38.8670872,9.1699775,-48.0370646,30.5709624,0.2090843,-0.049617 C01 [X(C14H9)] 1.1250734 0.5794752 0.0022576 0.5806397 0.0089744 0.000952 0.4967078 0.9073122 0.0000234 -0.0003539 -0.0016199 0.2873512 -0.2805968 -0.2024889 -0.0007767 -0.2732966 -0.356431 0.0003097 -0.0005365 0.000563 0.1063178 0.0493839 -0.051722 0.0001918 -0.5611255 -0.4782768 -0.0005002 0.0015009 0.0011635 0.0348129 1.1957388 0.3870187 0.0025034 0.4587025 0.573265 0.0003531 0.0022527 0.0001095 0.1398742 -1.411093 -0.4038851 -0.0037794 -0.6515076 -0.2392868 -0.0014447 -0.0030778 -0.000592 0.0381518 0.6575933 -0.673745 0.0034288 0.5322137 0.3100888 0.0014253 0.0001873 -0.0026352 0.1737896 -0.0360148 0.7551344 -0.0023915 0.345459 0.1110341 0.0010617 -0.0013023 0.0024418 0.0737895 0.5995706 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AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.4013,1.7531,-.004;1.0409,.4631,-.0019;-.3928,.4611,-.0066;-1.1227,-.7848,-.0056;-2.5209,-.7836,-.0103;-3.2508,-2.0048,-.0095;-4.6791,-2.0027,-.0143;-5.3739,-.8009,-.0199;-4.6634,.4432,-.0208;-3.246,.4695,-.0161;-2.5455,1.6829,-.017;-1.1022,1.7142,-.0123;-.4113,2.9409,-.0133;1.0364,3.0243,-.0085;1.6894,-.4166,.0026;-.5735,-1.7254,-.0013;-2.7229,-2.9579,-.0052;-5.213,-2.9509,-.0136;-6.4622,-.7908,-.0236;-5.2297,1.3739,-.0251;-3.0932,2.6248,-.0213;-.9241,3.9053,-.0176;1.6066,3.9578,-.009; Gaussian 16 20-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 63 C1[X(C14H9)] RB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.4013,1.7531,-.004;1.0409,.4631,-.0019;-.3928,.4611,-.0066;-1.1227,-.7848,-.0056;-2.5209,-.7836,-.0103;-3.2508,-2.0048,-.0095;-4.6791,-2.0027,-.0143;-5.3739,-.8009,-.0199;-4.6634,.4432,-.0208;-3.246,.4695,-.0161;-2.5455,1.6829,-.017;-1.1022,1.7142,-.0123;-.4113,2.9409,-.0133;1.0364,3.0243,-.0085;1.6894,-.4166,.0026;-.5735,-1.7254,-.0013;-2.7229,-2.9579,-.0052;-5.213,-2.9509,-.0136;-6.4622,-.7908,-.0236;-5.2297,1.3739,-.0251;-3.0932,2.6248,-.0213;-.9241,3.9053,-.0176;1.6066,3.9578,-.009; chk=anthracene-Hc.q3.m1.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 anthracene-Hc.q3.m1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "anthracene-Hc.q3.m1.chk" Charge = 3 Multiplicity = 1 6-311++G(3df,3pd) (5D, 7F) 801 A 708 A 708 1001 801 45 45 750.5815426076 23 23 23 1.00e+00 60 F 0.000000 1.339390 0.000000 2.210917 1.433771 0.000000 3.579305 2.497691 1.443951 0.000000 4.671010 3.773688 2.465334 1.398198 0.000000 5.980366 4.950780 3.774822 2.453094 1.422784 0.000000 7.146819 6.228854 4.943908 3.759154 2.478715 1.428216 0.000000 7.240655 6.538226 5.138501 4.251298 2.853122 2.440673 1.388193 0.000000 6.204579 5.704381 4.270614 3.747626 2.468886 2.826302 2.445897 1.432688 0.000000 4.821335 4.286961 2.853198 2.466155 1.447806 2.474363 2.857527 2.478321 1.417635 0.000000 3.947485 3.788244 2.475262 2.848533 2.466624 3.754585 4.258583 3.764201 2.454040 1.401058 0.000000 2.503867 2.481606 1.439907 2.499029 2.872489 4.295038 5.158344 4.957107 3.781172 2.478878 1.443635 0.000000 2.167153 2.872049 2.479873 3.793033 4.280459 5.702951 6.530938 6.215236 4.931450 3.760776 2.477416 1.407976 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4.141490 5.066826 6.479836 7.147060 5.593499 5.004924 4.324933 2.491023 0.000000 4.578337 4.665263 3.460334 3.938113 3.456141 4.632334 4.891683 4.115477 2.687930 2.160701 1.089585 2.189401 2.700524 4.148948 5.667815 5.027358 5.595013 5.965126 4.797550 2.475720 0.000000 3.168577 3.963653 3.484955 4.694341 4.953351 6.351680 7.000311 6.476856 5.095965 4.146806 2.751035 2.198423 1.092283 2.149398 5.050733 5.641718 7.095078 8.087253 7.261164 4.994616 2.518904 0.000000 2.214252 3.540197 4.027973 5.471866 6.286255 7.690783 8.662408 8.448288 7.187897 5.976298 4.734508 3.517376 2.259653 1.093867 4.375224 6.087070 8.159188 9.707674 9.362473 7.308352 4.885253 2.531286 0.000000 C14H9(3+) 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 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4808,.6379,0;-2.4936,1.543,-.0001;-1.275,.7876,0;.0028,1.4602,.0001;1.1895,.7209,0;2.4543,1.3725,0;3.666,.6165,0;3.6215,-.771,0;2.3611,-1.4523,0;1.1435,-.7262,0;-.092,-1.3867,0;-1.3342,-.6511,0;-2.5688,-1.328,-.0001;-3.8422,-.6343,.0001;-2.5797,2.6325,-.0001;.0331,2.5491,.0001;2.5093,2.4606,.0001;4.6202,1.1398,0;4.5403,-1.3543,-.0001;2.3505,-2.5418,0;-.1243,-2.4758,0;-2.6425,-2.4178,0;-4.8194,-1.126,.0002; 2.1466043 0.4598011 0.3786867 13 -537.715731540 PT11469.900S 2020-01-20T18:16:46.000 -10.79141 -10.71950 -10.71843 -10.71634 -10.71622 -10.71465 -10.71343 -10.69939 -10.69527 -10.69469 -10.68184 -10.67951 -10.66094 -10.65851 -1.40805 -1.36239 -1.30746 -1.29630 -1.26231 -1.23992 -1.19996 -1.15056 -1.10946 -1.10263 -1.08170 -1.03106 -1.00862 -1.00445 -0.96682 -0.96059 -0.94100 -0.93059 -0.92062 -0.90911 -0.90317 -0.89562 -0.89011 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0.91687 0.92766 0.93064 0.94027 0.94641 0.95473 0.96070 0.96513 0.96818 0.97248 0.99654 0.99825 1.00550 1.01398 1.01480 1.02533 1.02950 1.04336 1.04466 1.04948 1.05730 1.06174 1.07787 1.07871 1.09187 1.11416 1.11967 1.12940 1.13291 1.13715 1.14858 1.16046 1.16816 1.17193 1.17614 1.20657 1.21030 1.23059 1.23996 1.25293 1.25393 1.26889 1.27721 1.28644 1.31881 1.32628 1.32887 1.33248 1.35812 1.36407 1.37158 1.40557 1.40571 1.42909 1.46087 1.47304 1.47571 1.49011 1.49329 1.50537 1.52304 1.53496 1.54456 1.55000 1.55102 1.56979 1.57394 1.57931 1.58534 1.59122 1.61350 1.62269 1.62337 1.63429 1.65098 1.65904 1.68209 1.69591 1.70260 1.72702 1.75562 1.75681 1.76285 1.77487 1.82573 1.83527 1.84045 1.86830 1.87681 1.87773 1.89290 1.89974 1.92541 1.94007 1.94453 1.96119 1.96636 2.01920 2.02914 2.04760 2.07209 2.08466 2.10019 2.10218 2.11880 2.13353 2.15301 2.15473 2.15852 2.16471 2.17847 2.19244 2.19936 2.20844 2.22175 2.24391 2.25185 2.25539 2.26054 2.27364 2.28662 2.29678 2.30782 2.31169 2.31483 2.34148 2.34472 2.34916 2.35751 2.36386 2.37260 2.37321 2.37739 2.40437 2.41214 2.42079 2.42632 2.43104 2.43932 2.45423 2.45948 2.47908 2.49308 2.49484 2.49907 2.50291 2.51901 2.52978 2.53173 2.53508 2.53958 2.57242 2.57391 2.58432 2.58762 2.59228 2.60461 2.60541 2.60613 2.62378 2.63639 2.64285 2.65132 2.68105 2.68772 2.69114 2.70566 2.70708 2.72602 2.72671 2.74612 2.76267 2.77912 2.79540 2.80203 2.81447 2.83335 2.84227 2.84385 2.85538 2.87348 2.87745 2.88187 2.89364 2.90111 2.91413 2.94558 2.95107 2.96782 2.97092 2.97854 2.98424 2.99021 3.00238 3.01435 3.01858 3.03386 3.04952 3.06931 3.07817 3.08683 3.09012 3.10921 3.12774 3.14728 3.14987 3.18173 3.20492 3.20952 3.24852 3.25280 3.27126 3.28355 3.29991 3.31585 3.31874 3.33398 3.33892 3.35355 3.36574 3.37999 3.38417 3.38767 3.40090 3.40682 3.41985 3.42100 3.43457 3.44639 3.48636 3.50631 3.54645 3.56052 3.59085 3.60413 3.65507 3.65677 3.67526 3.68688 3.70524 3.71526 3.73408 3.74226 3.75488 3.75668 3.81252 3.81496 3.83773 3.85474 3.86260 3.87481 3.87829 3.89038 3.89367 3.91298 3.96619 3.97235 3.97414 3.98612 4.01318 4.01413 4.02556 4.03429 4.04609 4.05832 4.08062 4.08137 4.11624 4.15243 4.15875 4.16661 4.18709 4.21416 4.24238 4.25385 4.28461 4.31870 4.32721 4.35065 4.35089 4.35416 4.39574 4.43057 4.44623 4.45103 4.48935 4.51181 4.54545 4.56237 4.58251 4.58910 4.64435 4.65908 4.72414 4.82481 4.96088 5.12290 5.14235 5.20217 5.23905 5.30665 5.33581 5.37710 5.39651 5.41897 5.45557 5.50115 5.54325 5.76440 5.78137 5.83370 6.08153 6.22732 6.50567 6.59841 6.60316 6.62463 6.65451 6.65824 6.69013 6.72686 6.73474 6.73970 6.75144 6.76623 6.77480 6.79811 6.82936 6.83908 6.86169 6.87416 6.88321 6.89888 6.91617 6.95151 6.96424 6.98517 7.02067 7.02806 7.03415 7.04284 7.04630 7.07561 7.09079 7.09389 7.11657 7.14686 7.15943 7.16645 7.16948 7.17928 7.21270 7.25790 7.29116 7.33689 7.35116 7.35139 7.36318 7.38440 7.42226 7.46626 7.47854 7.52379 7.54417 7.55441 7.58898 7.61926 7.66243 7.67592 7.71165 7.73317 7.74807 7.80942 7.88343 7.88581 7.90240 7.92812 7.92957 7.94329 7.94932 7.95656 7.95865 7.97142 7.97502 7.97537 7.99178 8.02968 8.03758 8.04625 8.08261 8.11595 8.15211 8.18704 8.22505 8.26212 8.27811 8.28788 8.32613 8.63671 8.78783 8.90868 9.00129 9.05188 9.12243 9.14126 9.20816 9.22826 9.23626 9.27954 9.37395 24.25284 24.47881 24.62016 24.72271 24.74269 24.95444 25.10736 25.12872 25.18610 25.22119 25.32834 25.41742 25.47359 25.64870 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C C C C C C C C C H H H H H H H H H 1.103920 -0.098701 0.133108 0.386147 -0.129566 0.340901 -0.112091 -0.046874 0.314916 -0.168300 0.397788 0.049198 0.137574 -0.275826 0.113569 0.067250 0.107733 0.124575 0.132796 0.103147 0.074221 0.104012 0.140502 3.00000 -3.1853 0.2668 0.0001 3.1964 68.1935 -24.2576 -75.4079 0.2095 -0.0008 -0.0003 78.6842 -13.7670 -64.9172 0.2095 -0.0008 -0.0003 -51.9461 6.4920 0.0001 -7.3970 -16.0018 0.0043 1.5695 -0.1612 -0.0007 0.0035 -454.4766 -393.1797 -75.9506 83.7873 -0.0377 -18.4164 -0.0017 -0.0007 -0.0002 -252.5689 -492.3435 -128.6871 -0.0087 0.0036 0.5044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 ZGHIDA 2020-01-20T00:00:00.000 0 anthracene-Hc.q3.m1 3 1 Version=EM64L-G16RevB.01 State=1-A HF=-537.7157315 RMSD=3.440e-09 Dipole=1.1196414,0.5726127,0.0022517 Quadrupole=39.1923995,9.0711326,-48.2635321,30.8924964,0.2100402,-0.0489013 PG=C01 [X(C14H9)] 0 1.4013161079 1.7531166269 -0.0040222665 0 1.0409368967 0.4631211868 -0.001935048 0 -0.3928254412 0.4611401075 -0.0065910588 0 -1.122665775 -0.7847841938 -0.0056311433 0 -2.5208558304 -0.7835870414 -0.010333035 0 -3.2508448619 -2.004828074 -0.0095321947 0 -4.6790511351 -2.0026861632 -0.0143310499 0 -5.3739096483 -0.8009291595 -0.0198612171 0 -4.6633777116 0.4431516616 -0.0207883054 0 -3.2459956108 0.4695210641 -0.0161190873 0 -2.5455230355 1.6829045648 -0.0170188874 0 -1.1022335511 1.714152129 -0.012327174 0 -0.4112933563 2.9409355221 -0.0132978617 0 1.036409457 3.0243306566 -0.0085031653 0 1.6893743143 -0.4166008373 0.0025518734 0 -0.5734753529 -1.7254464754 -0.0013022988 0 -2.7229250818 -2.9579124455 -0.0051958986 0 -5.2130453875 -2.950949038 -0.0136066203 0 -6.4622319538 -0.79079668 -0.0235539348 0 -5.2297058282 1.3739369088 -0.0251449878 0 -3.0932382265 2.6248093229 -0.0213486795 0 -0.9241138898 3.9053411837 -0.0175510927 0 1.6066139518 3.9578250834 -0.0090168665