Gaussian 16 GINC-MOLIBDENO ZGHIDA acridine-H.c.q2.m2 EM64L-G16RevB.01 29-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 22 22 45 46 250 (6D, 7F) 6-31G(d,p) 60 60 C1[X(C13H8N)] C1[X(C13H8N)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 170.14579999999998 2 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/acridine-H.c.q2.m2.gjf-173105/Gau-6826.inp" -scrdir="/temporal/zghida/acridine-H.c.q2.m2.gjf-173105/" chk=acridine-H.c.q2.m2.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 acridine-H.c.q2.m2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 22 5 9 22 6 16 7 17 8 9 18 10 11 19 12 13 20 21 1.3646 1.4258 1.1 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.4328 1.1005 1.3991 1.3991 1.101 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 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 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 13 14 14 3 15 15 11 22 22 9 22 22 6 16 16 7 17 17 8 9 18 18 8 10 10 11 19 19 10 12 12 13 20 20 12 21 21 4 120.4489 120.9732 118.5779 120.7675 121.1578 118.0746 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.9594 118.5939 120.4476 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 120.9759 119.499 119.5251 119.5096 118.7949 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 2 2 14 14 1 1 15 15 2 2 22 22 2 11 9 9 22 22 5 5 22 22 5 9 4 4 16 16 5 17 6 6 7 7 18 18 4 4 8 8 9 9 19 19 3 3 10 10 11 11 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 22 22 5 5 5 5 9 9 9 9 22 22 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 21 12 21 11 22 11 22 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 8 9 18 4 10 4 10 11 19 11 19 3 12 3 12 13 20 13 20 1 21 1 21 -0.1018 -179.9786 179.9569 0.0801 0.078 179.9999 -179.9793 -0.0574 0.065 -179.9865 179.9455 -0.106 -179.9353 -0.0041 0.115 -179.9538 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 179.9717 -0.0429 0.0013 -179.9844 -0.0673 179.8829 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.9991 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 250 A 250 A 448 250 753.7413397657 22 1.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01682 0.01685 0.01696 0.01743 0.01779 0.01805 0.01904 0.01959 0.01990 0.01997 0.02018 0.02084 0.02100 0.02110 0.02141 0.02223 0.02228 0.02341 0.02355 0.12084 0.15980 0.16000 0.16000 0.16000 0.16011 0.16056 0.16083 0.21792 0.22079 0.22634 0.22682 0.23813 0.24407 0.24501 0.24839 0.25859 0.32042 0.33592 0.33618 0.33631 0.33633 0.33670 0.33685 0.33706 0.33985 0.35839 0.37868 0.38682 0.39219 0.40193 0.41174 0.41789 0.43754 0.44868 0.45140 0.47877 0.48246 0.49822 0.51330 0.51713 -8.89952914e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.67876 2.62699 2.05213 2.67734 2.05369 2.72510 2.54902 2.69889 2.73637 2.53473 2.67296 2.05501 2.59422 2.05475 2.65499 2.66024 2.05713 2.67881 2.66075 2.05678 2.66513 2.68659 2.05516 2.05215 2.09830 2.08590 2.09899 2.09826 2.11719 2.06774 2.08714 2.04933 2.14672 2.10375 2.03972 2.13971 2.10039 2.06351 2.11929 2.02620 2.11770 2.13928 2.22330 2.03904 2.11554 2.12861 2.07370 2.06155 2.14794 2.07958 2.09861 2.10499 2.06060 2.07700 2.14559 2.10249 2.09623 2.08446 2.10319 2.09939 2.08061 2.07822 -0.00003 3.14158 3.14157 -0.00000 -0.00002 3.14159 3.14157 -0.00001 0.00003 -3.14153 -3.14157 0.00005 3.14158 0.00001 -0.00004 3.14157 -3.14155 0.00007 -0.00002 3.14158 3.14153 -0.00006 -0.00005 3.14156 3.14159 0.00001 3.14158 -0.00006 0.00003 -3.14156 -3.14157 0.00002 0.00002 -3.14157 -0.00009 3.14155 0.00009 -3.14151 -3.14154 0.00004 0.00002 3.14152 -3.14156 -0.00006 -0.00000 3.14157 -3.14151 0.00007 -0.00005 3.14154 3.14156 -0.00003 0.00006 -3.14155 -3.14154 0.00004 0.00007 0.00005 0.00001 -0.00018 0.00001 0.00005 0.00007 0.00001 0.00008 -0.00014 -0.00018 0.00001 0.00009 0.00002 0.00005 -0.00011 0.00002 0.00002 -0.00018 0.00001 0.00010 -0.00016 0.00001 -0.00000 0.00003 -0.00003 -0.00000 -0.00002 -0.00007 0.00009 0.00002 0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00004 -0.00006 0.00006 -0.00003 -0.00002 -0.00010 0.00007 -0.00004 -0.00002 -0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00004 -0.00002 -0.00002 0.00002 -0.00004 0.00002 -0.00003 -0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 -0.00019 0.00003 -0.00047 0.00001 0.00008 0.00033 -0.00022 0.00009 0.00004 -0.00004 -0.00000 -0.00009 -0.00004 0.00002 -0.00021 0.00004 0.00004 -0.00026 0.00003 0.00007 -0.00001 0.00000 0.00001 0.00004 -0.00017 0.00013 0.00010 -0.00043 0.00033 -0.00001 0.00030 -0.00029 -0.00007 0.00024 -0.00017 0.00007 0.00009 -0.00016 0.00015 -0.00024 0.00008 -0.00036 0.00031 -0.00050 0.00018 -0.00011 -0.00007 0.00018 0.00022 -0.00017 -0.00004 0.00005 -0.00010 0.00004 0.00011 0.00008 -0.00018 -0.00014 0.00011 0.00004 0.00025 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00004 0.00007 0.00004 0.00005 0.00000 0.00001 -0.00004 -0.00003 -0.00000 0.00001 -0.00003 -0.00007 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00005 0.00001 -0.00000 -0.00002 -0.00003 0.00005 0.00000 0.00006 0.00001 -0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00013 0.00028 0.00001 -0.00022 0.00003 0.00015 -0.00005 0.00018 0.00022 -0.00038 -0.00034 0.00004 0.00034 0.00011 0.00015 -0.00021 0.00006 0.00004 -0.00027 0.00002 0.00018 -0.00033 0.00006 -0.00000 0.00013 -0.00012 -0.00001 -0.00017 -0.00024 0.00041 0.00010 -0.00015 0.00005 0.00001 -0.00014 0.00012 -0.00002 0.00026 -0.00024 0.00009 -0.00004 -0.00005 -0.00014 0.00008 0.00006 -0.00014 -0.00003 0.00005 -0.00001 -0.00021 0.00002 0.00019 0.00014 -0.00000 -0.00014 -0.00001 -0.00024 0.00025 -0.00006 -0.00005 0.00011 -0.00015 0.00006 0.00001 0.00001 -0.00004 -0.00002 -0.00004 0.00003 0.00001 -0.00002 -0.00011 0.00003 -0.00006 -0.00003 -0.00005 0.00007 0.00005 -0.00013 -0.00022 -0.00001 -0.00005 0.00011 0.00007 0.00011 0.00008 -0.00002 -0.00004 0.00009 0.00021 -0.00005 -0.00001 -0.00001 0.00004 0.00001 -0.00004 0.00009 -0.00003 -0.00014 -0.00012 -0.00001 0.00001 -0.00011 0.00010 -0.00014 0.00008 0.00010 0.00012 -0.00012 -0.00009 0.00009 0.00006 0.00006 0.00004 -0.00005 -0.00003 -0.00003 -0.00000 0.00026 0.00009 0.00004 -0.00069 0.00004 0.00023 0.00029 -0.00004 0.00031 -0.00034 -0.00037 0.00004 0.00024 0.00006 0.00017 -0.00043 0.00009 0.00008 -0.00053 0.00005 0.00025 -0.00034 0.00006 0.00001 0.00017 -0.00030 0.00013 -0.00006 -0.00067 0.00074 0.00009 0.00015 -0.00024 -0.00006 0.00010 -0.00004 0.00005 0.00035 -0.00040 0.00024 -0.00028 0.00003 -0.00050 0.00040 -0.00044 0.00004 -0.00014 -0.00002 0.00016 0.00001 -0.00015 0.00014 0.00019 -0.00010 -0.00009 0.00010 -0.00017 0.00007 -0.00020 0.00005 0.00014 0.00010 0.00005 0.00001 0.00002 -0.00002 -0.00000 -0.00003 0.00003 0.00001 -0.00003 -0.00009 0.00001 -0.00006 -0.00001 -0.00004 0.00006 0.00003 -0.00009 -0.00015 0.00003 -0.00000 0.00012 0.00009 0.00007 0.00006 -0.00002 -0.00004 0.00006 0.00014 -0.00006 -0.00003 -0.00003 0.00001 -0.00002 -0.00005 0.00011 0.00001 -0.00013 -0.00012 -0.00003 -0.00002 -0.00006 0.00010 -0.00008 0.00009 0.00005 0.00008 -0.00011 -0.00009 0.00008 0.00006 0.00006 0.00004 -0.00006 -0.00004 -0.00004 -0.00002 2.67902 2.62708 2.05217 2.67665 2.05373 2.72533 2.54930 2.69884 2.73668 2.53439 2.67259 2.05504 2.59447 2.05481 2.65516 2.65982 2.05722 2.67889 2.66021 2.05683 2.66538 2.68625 2.05522 2.05216 2.09847 2.08560 2.09911 2.09819 2.11651 2.06848 2.08723 2.04948 2.14648 2.10370 2.03982 2.13967 2.10044 2.06385 2.11889 2.02645 2.11743 2.13931 2.22280 2.03943 2.11511 2.12865 2.07356 2.06153 2.14810 2.07959 2.09846 2.10514 2.06079 2.07690 2.14550 2.10259 2.09607 2.08453 2.10299 2.09945 2.08075 2.07832 0.00002 3.14159 3.14159 -0.00002 -0.00002 3.14157 -3.14159 -0.00001 0.00000 3.14157 -3.14157 -0.00000 3.14157 -0.00003 0.00001 -3.14159 3.14154 -0.00008 0.00001 3.14158 -3.14154 0.00003 0.00002 -3.14157 3.14157 -0.00002 -3.14155 0.00008 -0.00002 -3.14159 -3.14159 0.00003 0.00001 3.14157 0.00003 3.14156 -0.00004 3.14155 -3.14157 0.00002 -0.00005 -3.14156 3.14155 0.00003 0.00005 -3.14153 3.14157 -0.00002 0.00003 -3.14158 -3.14157 0.00000 -0.00001 -3.14159 -3.14158 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000046 0.000984 0.000215 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.435175e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 22 5 9 22 6 16 7 17 8 9 18 10 11 19 12 13 20 21 1.4175 1.3901 1.0859 1.4168 1.0868 1.4421 1.3489 1.4282 1.448 1.3413 1.4145 1.0875 1.3728 1.0873 1.405 1.4077 1.0886 1.4176 1.408 1.0884 1.4103 1.4217 1.0875 1.0859 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 13 14 14 3 15 15 11 22 22 9 22 22 6 16 16 7 17 17 8 9 18 18 8 10 10 11 19 19 10 12 12 13 20 20 12 21 21 4 120.2239 119.513 120.2631 120.2212 121.306 118.4727 119.5841 117.4179 122.9979 120.5361 116.8676 122.5964 120.3434 118.2303 121.4264 116.0929 121.3353 122.5717 127.3855 116.8282 121.2116 121.9602 118.814 118.1181 123.0679 119.1511 120.2417 120.6072 118.0635 119.0032 122.9334 120.4638 120.1053 119.4308 120.5037 120.2863 119.21 119.073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 14 14 2 2 14 14 1 1 15 15 2 2 22 22 2 11 9 9 22 22 5 5 22 22 5 9 4 4 16 16 5 17 6 6 7 7 18 18 4 4 8 8 9 9 19 19 3 3 10 10 11 11 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 22 22 5 5 5 5 9 9 9 9 22 22 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 15 3 15 12 21 12 21 11 22 11 22 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 8 9 18 4 10 4 10 11 19 11 19 3 12 3 12 13 20 13 20 1 21 1 -0.0017 179.9992 179.9989 -0.0002 -0.0009 179.9999 -180.0015 -0.0006 0.0019 180.0038 -179.999 0.003 179.9996 0.0005 -0.0025 -180.0016 180.0022 0.0043 -0.0012 179.9991 -180.0036 -0.0033 -0.0026 -180.0018 179.9999 0.0008 -180.0009 -0.0034 0.0019 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1.47137 1.47709 1.49946 1.52605 1.53598 1.55565 1.55681 1.57180 1.58725 1.59624 1.60604 1.61422 1.61914 1.66393 1.67274 1.70397 1.73584 1.75436 1.75778 1.76238 1.80014 1.87294 1.89129 1.89773 1.90419 1.92259 1.93026 1.94769 1.98080 1.99564 2.00230 2.05052 2.05157 2.07454 2.09398 2.10494 2.11628 2.12576 2.14048 2.16177 2.16608 2.17411 2.21648 2.21692 2.23934 2.24654 2.25281 2.27221 2.29363 2.30583 2.32509 2.33393 2.35107 2.38119 2.38764 2.40943 2.41907 2.44948 2.47349 2.50576 2.57007 2.58673 2.69200 2.71010 2.74890 2.78603 2.82315 2.86447 2.92852 2.94709 2.97086 2.98315 3.02937 3.11501 3.13786 3.26334 3.39543 3.50180 3.72826 3.76072 3.77933 3.79543 3.80606 3.81981 3.90084 4.03545 4.05666 4.07279 4.15240 4.18630 4.39930 4.55634 2-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6054 0.7959 0.0 0.7959 -0.6054 0.0 -0.0 -0.0 1.0 -0.0165 -0.0119 0.0284 -2.209 -1.599 3.809 -0.788 -0.571 1.359 -0.737 -0.533 1.27 1 C 13 -0.0 -0.0 1.0 0.1057 0.9944 0.0 0.9944 -0.1057 0.0 -0.1747 0.0844 0.0903 -23.445 11.322 12.123 -8.366 4.04 4.326 -7.821 3.777 4.044 2 C 13 0.7797 -0.6262 -1.0E-4 0.6262 0.7797 -0.0 1.0E-4 -1.0E-4 1.0 -0.0061 -0.003 0.0092 -0.821 -0.409 1.23 -0.293 -0.146 0.439 -0.274 -0.136 0.41 3 C 13 -1.0E-4 -0.0 1.0 0.341 0.9401 1.0E-4 0.9401 -0.341 0.0 -0.012 2.0E-4 0.0118 -1.61 0.032 1.578 -0.575 0.011 0.563 -0.537 0.011 0.526 4 C 13 0.5871 0.8095 -0.0 0.8095 -0.5871 -1.0E-4 1.0E-4 -1.0E-4 1.0 -0.104 -0.0038 0.1078 -13.95 -0.515 14.465 -4.978 -0.184 5.161 -4.653 -0.172 4.825 5 C 13 1.0E-4 -0.0 1.0 0.9722 0.2342 -1.0E-4 -0.2342 0.9722 0.0 -0.1294 0.0103 0.1192 -17.37 1.381 15.99 -6.198 0.493 5.705 -5.794 0.461 5.334 6 C 13 0.4865 0.8737 -1.0E-4 0.0 0.0 1.0 0.8737 -0.4865 -0.0 -0.593 -0.3521 0.9451 -79.573 -47.253 126.826 -28.394 -16.861 45.255 -26.543 -15.762 42.305 7 C 13 -0.4057 0.914 -0.0 0.914 0.4057 -2.0E-4 2.0E-4 1.0E-4 1.0 -0.0927 0.021 0.0718 -12.441 2.811 9.629 -4.439 1.003 3.436 -4.15 0.938 3.212 8 C 13 -1.0E-4 1.0E-4 1.0 0.3715 0.9284 -1.0E-4 0.9284 -0.3715 1.0E-4 -0.0414 -0.0237 0.0652 -5.562 -3.186 8.747 -1.984 -1.137 3.121 -1.855 -1.063 2.918 9 C 13 -0.3837 0.9235 -1.0E-4 0.0246 0.0103 0.9996 0.9231 0.3836 -0.0267 -0.0143 0.0071 0.0073 -1.924 0.95 0.974 -0.687 0.339 0.348 -0.642 0.317 0.325 10 C 13 0.4321 0.9018 0.0 0.9018 -0.4321 -0.0 0.0 -0.0 1.0 -0.0082 -0.0027 0.0109 -1.096 -0.361 1.457 -0.391 -0.129 0.52 -0.366 -0.121 0.486 11 C 13 -0.0 0.0 1.0 -0.3101 0.9507 -0.0 0.9507 0.3101 0.0 -0.1385 0.066 0.0725 -18.587 8.857 9.729 -6.632 3.161 3.472 -6.2 2.955 3.245 12 C 13 -0.0 -0.0 1.0 0.8164 -0.5775 0.0 0.5775 0.8164 0.0 -0.0671 0.0325 0.0346 -9.001 4.361 4.641 -3.212 1.556 1.656 -3.003 1.455 1.548 13 C 13 0.9132 0.4074 0.0 -0.4074 0.9132 -1.0E-4 -1.0E-4 0.0 1.0 -0.0025 9.0E-4 0.0015 -1.311 0.503 0.808 -0.468 0.179 0.288 -0.437 0.168 0.27 14 H 1 0.1062 0.9943 0.0 -0.0 -0.0 1.0 0.9943 -0.1062 0.0 -0.013 7.0E-4 0.0123 -6.922 0.348 6.574 -2.47 0.124 2.346 -2.309 0.116 2.193 15 H 1 0.9957 0.0922 -0.0 0.0 -0.0 1.0 -0.0922 0.9957 0.0 -0.0131 -0.0069 0.0199 -6.976 -3.656 10.632 -2.489 -1.305 3.794 -2.327 -1.219 3.546 16 H 1 -1.0E-4 0.0 1.0 0.949 -0.3154 1.0E-4 0.3154 0.949 0.0 -0.0144 -0.01 0.0244 -7.688 -5.326 13.014 -2.743 -1.9 4.644 -2.565 -1.777 4.341 17 H 1 0.9151 -0.4031 1.0E-4 -1.0E-4 1.0E-4 1.0 0.4031 0.9151 -0.0 -0.017 -0.0144 0.0313 -9.046 -7.667 16.713 -3.228 -2.736 5.964 -3.017 -2.557 5.575 18 H 1 -0.6663 0.7457 3.0E-4 2.0E-4 -2.0E-4 1.0 0.7457 0.6663 -1.0E-4 -0.0029 -0.0027 0.0056 -1.564 -1.429 2.993 -0.558 -0.51 1.068 -0.522 -0.477 0.998 19 H 1 -0.0482 0.9988 -0.0 -0.0 0.0 1.0 0.9988 0.0482 0.0 -0.0113 7.0E-4 0.0106 -6.027 0.383 5.644 -2.151 0.137 2.014 -2.011 0.128 1.883 20 H 1 0.975 0.2224 1.0E-4 -1.0E-4 -0.0 1.0 -0.2224 0.975 -0.0 -0.0063 0.0012 0.005 -3.347 0.658 2.689 -1.194 0.235 0.96 -1.116 0.219 0.897 21 H 1 1.0347 1.8357 -0.0001 2.1072 16.5131 -42.8123 -75.7900 2.2040 0.0001 -0.0001 50.5428 -8.7826 -41.7603 2.2040 0.0001 -0.0001 38.2120 15.3141 -0.0001 2.3752 -22.7131 0.0023 0.4500 -1.0743 -0.0016 0.0015 -1399.9553 -495.8234 -73.5432 89.9450 0.0015 -2.9114 -0.0014 0.0001 -0.0001 -347.3035 -493.0211 -128.8649 -0.0017 0.0005 0.5669 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -554.1757508 0.906447 0. 0.753151 5.784E-9 1.092E-4 24.0575365,6.9894868,-31.0470233,20.4014773,0.1541904,-0.0332659 C01 [X(C13H8N1)] -0.0306235 0.828455 -0.0026069 0.000036585 0.000022008 -0.000001301 -0.000299658 -0.000125420 0.000001046 0.000301824 0.000057578 0.000007205 0.000168758 -0.000072011 0.000007962 -0.000150773 0.000007962 -0.000000425 0.000294748 -0.000011570 0.000000336 -0.000202870 0.000028446 -0.000004209 0.000232056 -0.000040064 0.000005753 -0.000159760 0.000105193 -0.000002745 0.000211436 0.000045959 -0.000008734 -0.000307665 -0.000074999 -0.000002301 0.000259738 0.000036116 0.000002235 -0.000179093 0.000097783 -0.000002486 0.000007175 -0.000014054 0.000000435 0.000074229 0.000027948 0.000000478 -0.000034810 -0.000032153 0.000000571 -0.000003558 -0.000018563 0.000000348 -0.000022592 0.000011826 0.000000119 -0.000018450 -0.000000165 0.000003650 -0.000030222 0.000001138 0.000001148 0.000014597 -0.000010111 -0.000000284 -0.000191696 -0.000042847 -0.000008801 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6568,1.6605,-.0012;.908,.4568,-.0006;-.5081,.498,-.0062;-2.5051,-.6807,-.0105;-3.1507,-1.9546,-.0092;-4.5626,-2.0402,-.0144;-5.2398,-.8461,-.0206;-4.6896,.4467,-.0224;-3.285,.5394,-.0172;-2.5914,1.7757,-.0181;-1.1834,1.7721,-.0126;-.4137,2.9539,-.0131;1.0065,2.8891,-.0074;2.7418,1.6155,.0031;1.3982,-.5131,.0041;-2.5286,-2.8466,-.0042;-5.0709,-3.0014,-.0135;-5.3254,1.3303,-.0275;-3.1432,2.7138,-.0231;-.9043,3.9245,-.0179;1.5791,3.8118,-.0078;-1.1638,-.6809,-.0053; Gaussian 16 GINC-MOLIBDENO ZGHIDA acridine-H.c.q2.m2 EM64L-G16RevB.01 60 C1[X(C13H8N)] UB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6568,1.6605,-.0012;.908,.4568,-.0006;-.5081,.498,-.0062;-2.5051,-.6807,-.0105;-3.1507,-1.9546,-.0092;-4.5626,-2.0402,-.0144;-5.2398,-.8461,-.0206;-4.6897,.4467,-.0224;-3.285,.5394,-.0172;-2.5914,1.7757,-.0181;-1.1834,1.7721,-.0126;-.4137,2.9539,-.0131;1.0065,2.8891,-.0074;2.7418,1.6155,.0031;1.3982,-.5131,.0041;-2.5286,-2.8466,-.0042;-5.0709,-3.0014,-.0135;-5.3254,1.3303,-.0275;-3.1432,2.7138,-.0231;-.9043,3.9245,-.0179;1.5791,3.8118,-.0078;-1.1638,-.6809,-.0053; acridine-H.c.q2.m2 Redundant internal coordinates found in file. (old form). Charge = 2 Multiplicity = 2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 22 5 9 22 6 16 7 17 8 9 18 10 11 19 12 13 20 21 1.4175 1.3901 1.0859 1.4168 1.0868 1.4421 1.3489 1.4282 1.448 1.3413 1.4145 1.0875 1.3728 1.0873 1.405 1.4077 1.0886 1.4176 1.408 1.0884 1.4103 1.4217 1.0875 1.0859 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 13 14 14 3 15 15 11 22 22 9 22 22 6 16 16 7 17 17 8 9 18 18 8 10 10 11 19 19 10 12 12 13 20 20 12 21 21 4 120.2239 119.513 120.2631 120.2212 121.306 118.4727 119.5841 117.4179 122.9979 120.5361 116.8676 122.5964 120.3434 118.2303 121.4264 116.0929 121.3353 122.5717 127.3855 116.8282 121.2116 121.9602 118.814 118.1181 123.0679 119.1511 120.2417 120.6072 118.0635 119.0032 122.9334 120.4638 120.1053 119.4308 120.5037 120.2863 119.21 119.073 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 14 14 2 2 14 14 1 1 15 15 2 2 22 22 2 11 9 9 22 22 5 5 22 22 5 9 4 4 16 16 5 17 6 6 7 7 18 18 4 4 8 8 9 9 19 19 3 3 10 10 11 11 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 22 22 5 5 5 5 9 9 9 9 22 22 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 21 12 21 11 22 11 22 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 8 9 18 4 10 4 10 11 19 11 19 3 12 3 12 13 20 13 20 1 21 1 21 -0.0017 179.9992 179.9989 -0.0002 -0.0009 179.9999 179.9985 -0.0006 0.0019 -179.9962 -179.999 0.003 179.9996 0.0005 -0.0025 179.9984 -179.9978 0.0043 -0.0012 179.9991 179.9964 -0.0033 -0.0026 179.9982 179.9999 0.0008 179.9991 -0.0034 0.0019 -179.9984 -179.9984 0.0013 0.0012 -179.9984 -0.005 179.9974 0.0054 -179.9955 -179.9971 0.002 0.001 179.9959 -179.9981 -0.0033 -0.0002 179.9988 -179.995 0.004 -0.0031 179.9972 179.9979 -0.0018 0.0034 -179.9975 -179.997 0.0022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01125 0.01190 0.01219 0.01254 0.01311 0.01382 0.01588 0.01704 0.02132 0.02372 0.02444 0.02536 0.02595 0.02670 0.02815 0.02865 0.03011 0.03209 0.03492 0.09994 0.10963 0.11176 0.11497 0.11760 0.12060 0.12535 0.12702 0.15908 0.16840 0.17821 0.18337 0.19062 0.19626 0.19854 0.20270 0.22064 0.24168 0.25644 0.29306 0.30446 0.34326 0.35099 0.35538 0.35927 0.35969 0.36109 0.36281 0.36338 0.36468 0.36561 0.36696 0.36737 0.38022 0.40452 0.42985 0.43565 0.47119 0.47748 0.48904 0.53291 Angle between quadratic step and forces= 24.04 degrees. 1 2 0.00031005 0.00000010 0.00000010 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 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 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 2.67876 2.62699 2.05213 2.67734 2.05369 2.72510 2.54902 2.69889 2.73637 2.53473 2.67296 2.05501 2.59422 2.05475 2.65499 2.66024 2.05713 2.67881 2.66075 2.05678 2.66513 2.68659 2.05516 2.05215 2.09830 2.08590 2.09899 2.09826 2.11719 2.06774 2.08714 2.04933 2.14672 2.10375 2.03972 2.13971 2.10039 2.06351 2.11929 2.02620 2.11770 2.13928 2.22330 2.03904 2.11554 2.12861 2.07370 2.06155 2.14794 2.07958 2.09861 2.10499 2.06060 2.07700 2.14559 2.10249 2.09623 2.08446 2.10319 2.09939 2.08061 2.07822 -0.00003 3.14158 3.14157 -0.00000 -0.00002 3.14159 3.14157 -0.00001 0.00003 -3.14153 -3.14157 0.00005 3.14158 0.00001 -0.00004 3.14157 -3.14155 0.00007 -0.00002 3.14158 3.14153 -0.00006 -0.00005 3.14156 3.14159 0.00001 3.14158 -0.00006 0.00003 -3.14156 -3.14157 0.00002 0.00002 -3.14157 -0.00009 3.14155 0.00009 -3.14151 -3.14154 0.00004 0.00002 3.14152 -3.14156 -0.00006 -0.00000 3.14157 -3.14151 0.00007 -0.00005 3.14154 3.14156 -0.00003 0.00006 -3.14155 -3.14154 0.00004 0.00007 0.00005 0.00001 -0.00018 0.00001 0.00005 0.00007 0.00001 0.00008 -0.00014 -0.00018 0.00001 0.00009 0.00002 0.00005 -0.00011 0.00002 0.00002 -0.00018 0.00001 0.00010 -0.00016 0.00001 -0.00000 0.00003 -0.00003 -0.00000 -0.00002 -0.00007 0.00009 0.00002 0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00004 -0.00006 0.00006 -0.00003 -0.00002 -0.00010 0.00007 -0.00004 -0.00002 -0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00004 -0.00002 -0.00002 0.00002 -0.00004 0.00002 -0.00003 -0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00055 0.00013 0.00003 -0.00096 0.00001 0.00013 0.00063 0.00041 0.00040 -0.00073 -0.00080 0.00003 0.00031 0.00005 0.00046 -0.00072 0.00008 0.00047 -0.00087 0.00003 0.00068 -0.00079 0.00005 -0.00002 0.00031 -0.00035 0.00004 -0.00013 -0.00083 0.00096 0.00008 0.00017 -0.00026 -0.00015 0.00012 0.00003 0.00015 0.00022 -0.00037 0.00017 -0.00002 -0.00015 -0.00043 0.00037 -0.00043 0.00006 -0.00011 -0.00010 0.00022 -0.00003 -0.00027 0.00029 0.00028 -0.00010 -0.00018 0.00018 -0.00052 0.00034 -0.00034 -0.00010 0.00044 0.00007 0.00003 0.00001 0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00003 -0.00007 -0.00002 -0.00005 0.00001 -0.00001 0.00004 0.00003 -0.00004 -0.00007 0.00002 0.00001 0.00006 0.00006 0.00005 0.00003 0.00000 -0.00001 0.00002 0.00006 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 0.00009 0.00004 -0.00009 -0.00008 -0.00005 -0.00004 -0.00002 0.00007 -0.00003 0.00006 0.00000 0.00002 -0.00009 -0.00007 0.00005 0.00005 0.00004 0.00003 -0.00006 -0.00004 -0.00005 -0.00004 0.00055 0.00013 0.00003 -0.00096 0.00001 0.00013 0.00063 0.00041 0.00040 -0.00073 -0.00080 0.00003 0.00031 0.00005 0.00046 -0.00072 0.00008 0.00047 -0.00087 0.00003 0.00068 -0.00079 0.00005 -0.00002 0.00031 -0.00035 0.00004 -0.00013 -0.00083 0.00096 0.00008 0.00017 -0.00026 -0.00015 0.00012 0.00003 0.00015 0.00022 -0.00037 0.00017 -0.00002 -0.00015 -0.00043 0.00037 -0.00043 0.00006 -0.00011 -0.00010 0.00022 -0.00003 -0.00027 0.00029 0.00028 -0.00010 -0.00018 0.00018 -0.00052 0.00034 -0.00034 -0.00010 0.00044 0.00007 0.00003 0.00001 0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00003 -0.00007 -0.00002 -0.00005 0.00001 -0.00001 0.00004 0.00003 -0.00004 -0.00007 0.00002 0.00001 0.00006 0.00006 0.00005 0.00003 0.00000 -0.00001 0.00002 0.00006 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 0.00009 0.00004 -0.00009 -0.00008 -0.00005 -0.00004 -0.00002 0.00007 -0.00003 0.00006 0.00000 0.00002 -0.00009 -0.00007 0.00005 0.00005 0.00004 0.00003 -0.00006 -0.00004 -0.00005 -0.00004 2.67931 2.62711 2.05216 2.67638 2.05370 2.72523 2.54965 2.69929 2.73677 2.53400 2.67217 2.05504 2.59454 2.05480 2.65546 2.65953 2.05721 2.67928 2.65988 2.05681 2.66581 2.68580 2.05521 2.05213 2.09861 2.08554 2.09903 2.09813 2.11636 2.06870 2.08722 2.04950 2.14646 2.10360 2.03984 2.13974 2.10054 2.06372 2.11892 2.02638 2.11768 2.13913 2.22287 2.03941 2.11511 2.12867 2.07358 2.06145 2.14816 2.07955 2.09835 2.10529 2.06088 2.07689 2.14541 2.10267 2.09571 2.08480 2.10285 2.09930 2.08104 2.07829 0.00000 -3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 -0.00000 -0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14159 0.00000 -3.14159 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 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| 0.000185 0.000046 0.001292 0.000310 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.295696e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 22 5 9 22 6 16 7 17 8 9 18 10 11 19 12 13 20 21 1.4175 1.3901 1.0859 1.4168 1.0868 1.4421 1.3489 1.4282 1.448 1.3413 1.4145 1.0875 1.3728 1.0873 1.405 1.4077 1.0886 1.4176 1.408 1.0884 1.4103 1.4217 1.0875 1.0859 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 13 14 14 3 15 15 11 22 22 9 22 22 6 16 16 7 17 17 8 9 18 18 8 10 10 11 19 19 10 12 12 13 20 20 12 21 21 4 120.2239 119.513 120.2631 120.2212 121.306 118.4727 119.5841 117.4179 122.9979 120.5361 116.8676 122.5964 120.3434 118.2303 121.4264 116.0929 121.3353 122.5717 127.3855 116.8282 121.2116 121.9602 118.814 118.1181 123.0679 119.1511 120.2417 120.6072 118.0635 119.0032 122.9334 120.4638 120.1053 119.4308 120.5037 120.2863 119.21 119.073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 14 14 2 2 14 14 1 1 15 15 2 2 22 22 2 11 9 9 22 22 5 5 22 22 5 9 4 4 16 16 5 17 6 6 7 7 18 18 4 4 8 8 9 9 19 19 3 3 10 10 11 11 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 22 22 5 5 5 5 9 9 9 9 22 22 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 15 3 15 12 21 12 21 11 22 11 22 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 8 9 18 4 10 4 10 11 19 11 19 3 12 3 12 13 20 13 20 1 21 1 -0.0017 -180.0008 -180.0011 -0.0002 -0.0009 -180.0001 179.9985 -0.0006 0.0019 180.0038 180.001 0.003 179.9996 0.0005 -0.0025 -180.0016 -179.9978 0.0043 -0.0012 179.9991 179.9964 -0.0033 -0.0026 179.9982 -180.0001 0.0008 179.9991 -0.0034 0.0019 180.0016 -179.9984 0.0013 0.0012 -179.9984 -0.005 -180.0026 0.0054 180.0045 180.0029 0.002 0.001 179.9959 180.0019 -0.0033 -0.0002 179.9988 180.005 0.004 -0.0031 179.9972 -180.0021 -0.0018 0.0034 180.0025 -179.997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 250 A 250 A 250 448 250 46 45 756.9542643090 22 22 22 1.00e+00 60 F 0.000000 1.417540 0.000000 2.457331 1.416787 0.000000 4.775189 3.597698 2.318832 0.000000 6.015077 4.721078 3.605310 1.428189 0.000000 7.237108 6.013560 4.783370 2.466074 1.414472 0.000000 7.338030 6.284443 4.918889 2.739763 2.365043 1.372803 0.000000 6.461509 5.597732 4.181847 2.458338 2.852145 2.490115 1.404963 0.000000 5.067370 4.193849 2.777155 1.448023 2.497593 2.878588 2.396017 1.407740 0.000000 4.249760 3.739705 2.443862 2.457860 3.771972 4.294900 3.726626 2.483731 1.417567 0.000000 2.842390 2.470665 1.442063 2.786271 4.214161 5.094390 4.828037 3.748448 2.436490 1.408007 0.000000 2.441315 2.825339 2.457793 4.193367 5.620056 6.492635 6.142609 4.956827 3.751587 2.476016 1.410324 0.000000 1.390141 2.434300 2.830530 5.007482 6.383128 7.437260 7.277954 6.197733 4.892677 3.766252 2.458305 1.421680 0.000000 1.085939 2.169177 3.436748 5.727361 6.889696 8.168146 8.352637 7.522848 6.122134 5.335610 3.928327 3.427618 2.152523 0.000000 2.188935 1.086767 2.157878 3.906888 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3.433913 2.169635 1.085950 2.485091 4.328761 7.823551 9.520621 7.336938 4.848304 2.486026 0.000000 3.665732 2.363638 1.348882 1.341322 2.360161 3.660560 4.079436 3.701821 2.447158 2.841248 2.453109 3.711391 4.177924 4.530686 2.567457 2.559888 4.544235 4.622181 3.929639 4.612675 5.263838 0.000000 C13H8N(2+,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:3.5441,-.82,0;2.2765,-1.4545,0;1.0908,-.679,0;-1.2277,-.6395,0;-2.4441,-1.3879,0;-3.6924,-.7225,0;-3.6453,.6495,0;-2.5004,1.4637,0;-1.2545,.8082,0;-.0169,1.4994,0;1.1815,.7602,0;2.4555,1.3651,0;3.6322,.5673,0;4.4455,-1.4257,0;2.1871,-2.5376,-.0001;-2.3802,-2.4734,0;-4.6282,-1.2762,.0001;-2.5803,2.5494,-.0001;.0033,2.5876,0;2.5447,2.449,0;4.6028,1.0544,.0001;-.0844,-1.341,0; 2.1598322 0.4731998 0.3881579 1 -554.175750823 0.9064 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 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=992339639. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.70D-14 1.45D-09 XBig12= 4.34D+03 4.16D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.70D-14 1.45D-09 XBig12= 6.89D+02 3.26D+00. 66 vectors produced by pass 2 Test12= 2.70D-14 1.45D-09 XBig12= 1.63D+01 1.07D+00. 66 vectors produced by pass 3 Test12= 2.70D-14 1.45D-09 XBig12= 2.71D-01 7.40D-02. 66 vectors produced by pass 4 Test12= 2.70D-14 1.45D-09 XBig12= 1.70D-03 4.34D-03. 66 vectors produced by pass 5 Test12= 2.70D-14 1.45D-09 XBig12= 7.72D-06 2.26D-04. 57 vectors produced by pass 6 Test12= 2.70D-14 1.45D-09 XBig12= 2.57D-08 2.06D-05. 23 vectors produced by pass 7 Test12= 2.70D-14 1.45D-09 XBig12= 9.42D-11 7.69D-07. 3 vectors produced by pass 8 Test12= 2.70D-14 1.45D-09 XBig12= 4.27D-13 7.17D-08. 1 vectors produced by pass 9 Test12= 2.70D-14 1.45D-09 XBig12= 1.90D-15 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 480 with 69 vectors. Isotropic polarizability for W= 0.000000 169.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.759 -0.777 140.066 0.000 -0.000 43.259 916.959 -18.487 292.998 0.001 0.000 70.501 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C C H H H H H H H H N 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 14 0.00635 -0.01730 0.00422 -0.00617 0.05111 0.00478 0.41843 0.02936 0.03495 0.00582 0.00516 -0.01168 -0.00449 -0.00034 0.00255 0.00149 0.01245 0.00797 -0.00020 0.00193 0.00108 -0.00008 7.13587 -19.44906 4.74582 -6.93349 57.45544 5.37431 470.39861 33.00462 39.28684 6.54478 5.80271 -13.12794 -5.04739 -1.50821 11.38592 6.67261 55.64369 35.60418 -0.87542 8.64854 4.83490 -0.02515 2.54626 -6.93991 1.69343 -2.47404 20.50153 1.91769 167.84992 11.77687 14.01852 2.33534 2.07055 -4.68438 -1.80103 -0.53817 4.06278 2.38095 19.85505 12.70446 -0.31237 3.08601 1.72521 -0.00897 2.38027 -6.48751 1.58304 -2.31276 19.16507 1.79268 156.90809 11.00916 13.10468 2.18310 1.93558 -4.37901 -1.68363 -0.50309 3.79794 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0.9231 0.3836 -0.0267 -0.0143 0.0071 0.0073 -1.924 0.95 0.974 -0.687 0.339 0.348 -0.642 0.317 0.325 10 C 13 0.4321 0.9018 0.0 0.9018 -0.4321 -0.0 0.0 -0.0 1.0 -0.0082 -0.0027 0.0109 -1.096 -0.361 1.457 -0.391 -0.129 0.52 -0.366 -0.121 0.486 11 C 13 -0.0 0.0 1.0 -0.3101 0.9507 -0.0 0.9507 0.3101 0.0 -0.1385 0.066 0.0725 -18.587 8.857 9.729 -6.632 3.161 3.472 -6.2 2.955 3.245 12 C 13 -0.0 -0.0 1.0 0.8164 -0.5775 0.0 0.5775 0.8164 0.0 -0.0671 0.0325 0.0346 -9.001 4.361 4.641 -3.212 1.556 1.656 -3.003 1.455 1.548 13 C 13 0.9132 0.4074 0.0 -0.4074 0.9132 -1.0E-4 -1.0E-4 0.0 1.0 -0.0025 9.0E-4 0.0015 -1.311 0.503 0.808 -0.468 0.179 0.288 -0.437 0.168 0.27 14 H 1 0.1062 0.9943 0.0 -0.0 -0.0 1.0 0.9943 -0.1062 0.0 -0.013 7.0E-4 0.0123 -6.922 0.348 6.574 -2.47 0.124 2.346 -2.309 0.116 2.193 15 H 1 0.9957 0.0922 -0.0 0.0 -0.0 1.0 -0.0922 0.9957 0.0 -0.0131 -0.0069 0.0199 -6.976 -3.656 10.632 -2.489 -1.305 3.794 -2.327 -1.219 3.546 16 H 1 -1.0E-4 0.0 1.0 0.949 -0.3154 1.0E-4 0.3154 0.949 0.0 -0.0144 -0.01 0.0244 -7.688 -5.326 13.014 -2.743 -1.9 4.644 -2.565 -1.777 4.341 17 H 1 0.9151 -0.4031 1.0E-4 -1.0E-4 1.0E-4 1.0 0.4031 0.9151 -0.0 -0.017 -0.0144 0.0313 -9.046 -7.667 16.713 -3.228 -2.736 5.964 -3.017 -2.557 5.575 18 H 1 -0.6663 0.7457 3.0E-4 2.0E-4 -2.0E-4 1.0 0.7457 0.6663 -1.0E-4 -0.0029 -0.0027 0.0056 -1.564 -1.429 2.993 -0.558 -0.51 1.068 -0.522 -0.477 0.998 19 H 1 -0.0482 0.9988 -0.0 -0.0 0.0 1.0 0.9988 0.0482 0.0 -0.0113 7.0E-4 0.0106 -6.027 0.383 5.644 -2.151 0.137 2.014 -2.011 0.128 1.883 20 H 1 0.975 0.2224 1.0E-4 -1.0E-4 -0.0 1.0 -0.2224 0.975 -0.0 -0.0063 0.0012 0.005 -3.347 0.658 2.689 -1.194 0.235 0.96 -1.116 0.219 0.897 21 H 1 -3.0979 -0.0008 -0.0005 0.0007 3.3492 4.5188 85.6091 116.0571 208.4041 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 85.6090 116.0570 208.4041 242.2739 259.5661 352.0113 393.1199 398.9734 411.7532 431.7640 449.1944 464.7508 500.1888 579.8357 603.8536 664.8408 679.2764 746.0648 753.6055 778.0465 828.8252 832.6062 884.8627 884.9389 915.1472 927.7863 990.9165 1004.4297 1021.4671 1030.9394 1043.3504 1044.9850 1065.5127 1112.9354 1182.0511 1207.6992 1250.9640 1269.3431 1292.1388 1305.2587 1342.6534 1368.3461 1394.1968 1403.3142 1430.0918 1452.7312 1476.0937 1498.9685 1517.6540 1554.1041 1582.5340 1604.1815 3193.1437 3196.9601 3204.2522 3204.7527 3215.5581 3217.6937 3222.5015 3229.4778 5.8244 3.9586 5.1046 4.8412 4.0910 2.8987 5.9850 7.2013 3.0501 3.0933 3.4394 5.9606 2.8735 7.5465 7.5715 6.7996 3.3946 6.4486 2.0528 1.4669 1.6361 4.4210 6.5001 1.5123 6.1420 1.5362 1.5143 1.4764 1.4944 2.3862 2.2697 1.4423 2.0010 1.6051 2.1036 1.1268 1.9842 2.1555 1.4592 5.2550 2.5276 2.3731 4.6983 6.6143 2.6092 1.8036 5.5738 3.5281 3.0809 5.4720 4.2891 6.3705 1.0929 1.0946 1.0934 1.0915 1.0961 1.0927 1.0939 1.0988 0.0252 0.0314 0.1306 0.1674 0.1624 0.2116 0.5450 0.6754 0.3047 0.3398 0.4089 0.7585 0.4236 1.4949 1.6267 1.7708 0.9229 2.1148 0.6869 0.5232 0.6622 1.8057 2.9986 0.6978 3.0307 0.7791 0.8760 0.8776 0.9187 1.4942 1.4557 0.9280 1.3385 1.1714 1.7317 0.9683 1.8294 2.0462 1.4354 5.2750 2.6847 2.6179 5.3807 7.6744 3.1440 2.2426 7.1554 4.6706 4.1809 7.7867 6.3288 9.6589 6.5654 6.5914 6.6145 6.6049 6.6777 6.6655 6.6926 6.7518 3.9066 0.0412 0.1976 0.1628 4.1418 13.3530 4.6206 1.0156 1.0464 3.2284 3.5720 3.7521 0.1380 14.2184 3.4267 2.2636 0.0222 4.1782 16.2277 16.4546 50.6909 53.9757 11.6157 0.7197 7.9348 4.4315 7.7256 0.5682 2.8563 20.8395 15.9553 0.0646 1.1042 26.2226 1.8300 3.6303 195.4644 100.6568 0.8494 7.2291 61.5667 190.7331 4.5788 47.5860 44.2765 84.2223 183.1114 1.5392 23.0610 99.5767 135.9954 24.0194 21.0246 11.1041 8.1713 29.1595 44.7120 0.5570 29.1927 42.3593 -0.00 -0.00 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -554.1757508 0.906447 0. 0.753151 1.365E-9 1.092E-4 0.1675013 0.1772369 24.0575336,6.9894891,-31.0470227,20.4014792,0.1541907,-0.0332656 C01 [X(C13H8N1)] -0.0306212 0.8284557 -0.0026069 0.5634373 0.030844 0.0020041 0.5886024 -0.1759875 0.002873 0.0003648 0.0007051 0.0257374 0.1207893 0.4448806 -0.0012574 -0.5519443 0.3702737 -0.0029162 0.0016784 0.0009632 0.1062035 -0.7744659 -0.7102196 -0.0014159 -0.6755698 -0.3802653 -0.0011247 -0.0014873 -0.0012488 0.1283219 -0.9700118 -0.5624961 -0.0026189 -0.4533676 -0.1139515 -0.001038 -0.0029343 -0.0014651 0.1306408 0.3355498 -0.5393718 0.0024456 0.3772993 0.2640268 0.0010285 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AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6568,1.6605,-.0012;.908,.4568,-.0006;-.5081,.498,-.0062;-2.5051,-.6807,-.0105;-3.1507,-1.9546,-.0092;-4.5626,-2.0402,-.0144;-5.2398,-.8461,-.0206;-4.6896,.4467,-.0224;-3.285,.5394,-.0172;-2.5914,1.7757,-.0181;-1.1834,1.7721,-.0126;-.4137,2.9539,-.0131;1.0065,2.8891,-.0074;2.7418,1.6155,.0031;1.3982,-.5131,.0041;-2.5286,-2.8466,-.0042;-5.0709,-3.0014,-.0135;-5.3254,1.3303,-.0275;-3.1432,2.7138,-.0231;-.9043,3.9245,-.0179;1.5791,3.8118,-.0078;-1.1638,-.6809,-.0053; Gaussian 16 29-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 60 C1[X(C13H8N)] UB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6568,1.6605,-.0012;.908,.4568,-.0006;-.5081,.498,-.0062;-2.5051,-.6807,-.0105;-3.1507,-1.9546,-.0092;-4.5626,-2.0402,-.0144;-5.2398,-.8461,-.0206;-4.6897,.4467,-.0224;-3.285,.5394,-.0172;-2.5914,1.7757,-.0181;-1.1834,1.7721,-.0126;-.4137,2.9539,-.0131;1.0065,2.8891,-.0074;2.7418,1.6155,.0031;1.3982,-.5131,.0041;-2.5286,-2.8466,-.0042;-5.0709,-3.0014,-.0135;-5.3254,1.3303,-.0275;-3.1432,2.7138,-.0231;-.9043,3.9245,-.0179;1.5791,3.8118,-.0078;-1.1638,-.6809,-.0053; chk=acridine-H.c.q2.m2.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 acridine-H.c.q2.m2 Redundant internal coordinates found in file. (old form). 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24.44326 24.63291 24.79789 24.90669 24.93046 25.12552 25.27963 25.31349 25.36206 25.36670 25.45066 25.60428 25.63557 35.95435 2-A. 0.6007 0.7994 0.0 0.7994 -0.6007 0.0 -0.0 -0.0 1.0 -0.0178 -0.0132 0.0311 -2.395 -1.776 4.171 -0.855 -0.634 1.488 -0.799 -0.592 1.391 1 C 13 -0.0 -0.0 1.0 0.0878 0.9961 0.0 0.9961 -0.0878 0.0 -0.1905 0.0922 0.0983 -25.563 12.378 13.185 -9.122 4.417 4.705 -8.527 4.129 4.398 2 C 13 0.7718 -0.6359 -1.0E-4 0.6359 0.7718 -0.0 1.0E-4 -1.0E-4 1.0 -0.0064 -0.0028 0.0092 -0.854 -0.38 1.234 -0.305 -0.136 0.44 -0.285 -0.127 0.412 3 C 13 -1.0E-4 -0.0 1.0 0.3248 0.9458 1.0E-4 0.9458 -0.3248 1.0E-4 -0.011 -2.0E-4 0.0112 -1.474 -0.029 1.503 -0.526 -0.01 0.536 -0.492 -0.01 0.501 4 C 13 0.5764 0.8172 -0.0 0.8172 -0.5764 -1.0E-4 1.0E-4 -1.0E-4 1.0 -0.1145 -0.0057 0.1202 -15.368 -0.766 16.134 -5.484 -0.273 5.757 -5.126 -0.256 5.382 5 C 13 1.0E-4 -0.0 1.0 0.9667 0.2558 -1.0E-4 -0.2558 0.9667 1.0E-4 -0.1351 0.0104 0.1247 -18.135 1.401 16.734 -6.471 0.5 5.971 -6.049 0.467 5.582 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1.651 1.75 13 C 13 0.9051 0.4251 0.0 -0.4251 0.9051 -1.0E-4 -1.0E-4 0.0 1.0 -0.0024 9.0E-4 0.0015 -1.294 0.48 0.814 -0.462 0.171 0.29 -0.432 0.16 0.272 14 H 1 0.106 0.9944 0.0 -0.0 -0.0 1.0 0.9944 -0.106 0.0 -0.0131 4.0E-4 0.0127 -6.981 0.19 6.791 -2.491 0.068 2.423 -2.329 0.063 2.265 15 H 1 0.9965 0.0834 -0.0 0.0 -0.0 1.0 -0.0834 0.9965 0.0 -0.0133 -0.0065 0.0199 -7.116 -3.492 10.608 -2.539 -1.246 3.785 -2.374 -1.165 3.538 16 H 1 -2.0E-4 0.0 1.0 0.9465 -0.3228 2.0E-4 0.3228 0.9465 0.0 -0.014 -0.0107 0.0247 -7.446 -5.729 13.175 -2.657 -2.044 4.701 -2.484 -1.911 4.395 17 H 1 0.9158 -0.4017 1.0E-4 -0.0 1.0E-4 1.0 0.4017 0.9158 -0.0 -0.018 -0.0137 0.0317 -9.608 -7.286 16.894 -3.428 -2.6 6.028 -3.205 -2.43 5.635 18 H 1 -0.6647 0.7471 3.0E-4 2.0E-4 -2.0E-4 1.0 0.7471 0.6647 -1.0E-4 -0.0029 -0.0027 0.0056 -1.554 -1.423 2.977 -0.555 -0.508 1.062 -0.518 -0.475 0.993 19 H 1 -0.0488 0.9988 -0.0 -0.0 0.0 1.0 0.9988 0.0488 0.0 -0.0113 4.0E-4 0.0109 -6.015 0.212 5.803 -2.146 0.076 2.071 -2.007 0.071 1.936 20 H 1 0.9726 0.2323 1.0E-4 -1.0E-4 -0.0 1.0 -0.2323 0.9726 -0.0 -0.0064 0.001 0.0054 -3.408 0.55 2.858 -1.216 0.196 1.02 -1.137 0.184 0.953 21 H 1 1.0151 1.8195 -0.0001 2.0835 17.0141 -43.1962 -76.5080 2.2303 0.0001 -0.0001 51.2441 -8.9662 -42.2780 2.2303 0.0001 -0.0001 37.9750 15.5867 -0.0001 2.3090 -23.1451 0.0024 0.5973 -1.0495 -0.0016 0.0015 -1399.3516 -502.1446 -78.6961 91.7039 0.0015 -2.8671 -0.0016 0.0001 -0.0001 -348.9240 -498.3682 -130.9575 -0.0018 0.0005 0.7675 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-MOLIBDENO ZGHIDA 2020-01-29T00:00:00.000 0 acridine-H.c.q2.m2 2 2 Version=EM64L-G16RevB.01 State=2-A HF=-554.3213917 S2=0.908467 S2-1=0. S2A=0.75323 RMSD=9.252e-09 Dipole=-0.0338664,0.8189889,-0.0025909 Quadrupole=24.3815946,7.0503302,-31.4319249,20.7035597,0.1560639,-0.0334185 PG=C01 [X(C13H8N1)] 0 1.6567972224 1.6604781389 -0.0012213868 0 0.9080311449 0.4568296395 -0.0006212401 0 -0.5081477316 0.4979530844 -0.0062388593 0 -2.5050910108 -0.6806813691 -0.0105200263 0 -3.1507236632 -1.954604801 -0.0092457087 0 -4.562596164 -2.0401581881 -0.0144397492 0 -5.2398404172 -0.8460515904 -0.0206233771 0 -4.6896496439 0.446700306 -0.022388197 0 -3.2849725374 0.5393646406 -0.0171611477 0 -2.5913678888 1.7756522123 -0.0180990188 0 -1.1833756649 1.7721475804 -0.0126144588 0 -0.4136822341 2.9539199628 -0.0131202208 0 1.0065085042 2.8891274395 -0.0073615063 0 2.7417969287 1.6155426251 0.0031404522 0 1.3981745152 -0.5131180919 0.0041223993 0 -2.5286437006 -2.8465520167 -0.0042034654 0 -5.0708544612 -3.0013822011 -0.0135332298 0 -5.3254011182 1.3303374471 -0.0275225744 0 -3.1431788891 2.7137877484 -0.0230866329 0 -0.9043331411 3.9244824788 -0.0179301895 0 1.5791187403 3.8118431782 -0.0078258025 0 -1.1637790896 -0.6808724836 -0.0052690602