Gaussian 09 GINC-KIMIK2030 CBGUSER 000215120 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 354.25369999999975 0 1 AuxInfo=1/0/N:28,21,22,19,20,23,24,25,26,7,10,8,9,11,12,13,18,15,27,16,14,17,6,4,5,2,3,1/E:(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1/rA:53OO1ONNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s1s8;s1s9;;s2s5s13;s13;s15;s6s16;s17;s15;s16;s19;s20s21;s18;s18;s23;s24;s3s25s26;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s19;s20;s21;s22;s23;s24;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18086.inp" -scrdir="/scratch/" chk=000215120.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000215120 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 13 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 28 28 28 11 12 14 27 28 7 8 9 6 10 14 17 10 29 30 11 31 32 12 33 34 35 36 37 38 39 40 14 15 41 42 16 19 17 20 18 23 24 21 43 22 44 22 45 46 25 47 26 48 27 49 27 50 51 52 53 1.4426 1.4428 1.2158 1.3748 1.4487 1.497 1.4997 1.4991 1.3727 1.5 1.4199 1.3093 1.5444 1.1109 1.1118 1.5369 1.1107 1.1115 1.5373 1.1109 1.1118 1.116 1.1115 1.1035 1.1043 1.1044 1.1036 1.5163 1.497 1.1134 1.1146 1.4074 1.4035 1.4819 1.4063 1.4868 1.4107 1.4015 1.3949 1.0895 1.3941 1.0918 1.4006 1.0897 1.089 1.387 1.0916 1.3982 1.0923 1.4131 1.0878 1.3999 1.0845 1.0936 1.0937 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 11 27 7 7 8 6 6 10 5 4 4 4 10 10 29 4 4 4 11 11 31 4 4 4 12 12 33 5 5 5 7 7 35 1 1 1 8 8 37 1 1 1 9 9 39 14 14 14 15 15 41 2 2 5 13 13 16 15 15 17 6 6 16 17 17 23 15 15 21 16 16 22 19 19 22 20 20 21 18 18 25 18 18 26 23 23 27 24 24 27 3 3 25 3 3 3 51 51 52 1 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 12 28 8 9 9 10 14 14 17 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 9 39 40 39 40 40 15 41 42 41 42 42 5 13 13 16 19 19 17 20 20 16 18 18 23 24 24 21 43 43 22 44 44 22 45 45 21 46 46 25 47 47 26 48 48 27 49 49 27 50 50 25 26 26 51 52 53 52 53 53 112.2806 117.9884 111.1722 111.5607 110.0329 112.6889 126.6171 118.6707 123.8691 106.244 113.5716 111.3484 110.3147 109.1457 106.2034 108.4562 108.3712 112.959 110.0492 109.738 107.2412 108.4493 113.0375 108.2682 109.8101 109.7155 107.5172 111.1233 107.621 109.3894 110.2295 110.9365 107.413 110.5085 102.4261 108.9453 112.2955 111.7679 110.4755 110.6814 108.9276 102.4097 111.692 112.2493 110.468 111.3699 110.2125 107.8739 110.6505 111.6009 104.911 119.3169 123.193 117.4812 119.7717 120.2812 119.947 121.2157 119.3695 119.3897 128.364 114.8254 116.8051 119.4464 120.7058 119.8436 120.1418 119.9415 119.9154 120.4135 119.5719 120.0138 120.1154 119.9475 119.9369 120.0122 120.0135 119.974 120.4588 119.6808 119.8604 120.6865 119.7296 119.5838 118.7294 121.846 119.4244 118.4971 119.8353 121.667 112.5443 125.6735 121.7819 110.3317 110.337 101.7156 112.0283 110.9988 110.9766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 12 12 12 11 11 11 28 28 27 27 27 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 10 14 6 6 6 14 14 14 6 6 10 10 5 5 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 15 15 41 41 42 42 14 14 41 41 42 42 13 13 19 19 13 13 16 16 15 15 20 20 15 15 17 17 6 6 16 16 17 17 24 24 17 17 23 23 15 15 43 43 16 16 44 44 19 19 45 45 18 18 47 47 18 18 48 48 23 23 49 49 24 24 50 50 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 11 11 11 12 12 12 27 27 28 28 28 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 10 10 10 10 10 10 14 14 14 14 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 8 37 38 9 39 40 25 26 51 52 53 10 29 30 10 29 30 11 31 32 11 31 32 12 33 34 12 33 34 17 17 7 35 36 7 35 36 2 13 2 13 16 18 5 35 36 5 35 36 5 35 36 1 37 38 1 37 38 1 37 38 1 39 40 1 39 40 1 39 40 2 5 2 5 2 5 16 19 16 19 16 19 17 20 17 20 21 43 21 43 6 18 6 18 22 44 22 44 23 24 23 24 25 47 25 47 26 48 26 48 22 45 22 45 21 46 21 46 20 46 20 46 27 49 27 49 27 50 27 50 3 26 3 26 3 25 3 25 58.5922 178.4066 -64.5704 -58.4676 64.7013 -178.3 179.336 -0.8302 62.4961 -61.8309 -179.6558 99.174 -22.269 -142.0978 -137.5935 100.9634 -18.8654 -176.6683 -57.2185 61.4583 59.2281 178.6779 -62.6453 177.1163 -60.8719 58.1281 -59.0055 63.0063 -177.9936 153.9183 -42.6317 86.5935 -152.6328 -36.2315 -78.3019 42.4718 158.8731 -173.8849 5.0677 -11.3144 167.6382 -0.2885 -179.4012 -173.8567 66.9189 -51.9277 -50.3517 -169.576 71.5773 65.9758 -53.2485 -172.0951 -58.0294 -171.7127 63.4787 -176.4209 69.8958 -54.9129 65.7943 -47.889 -172.6977 57.6923 -63.8617 171.434 -66.2707 172.1752 47.471 175.7642 54.2101 -70.4941 -118.3299 62.7614 118.4662 -60.4425 4.4596 -174.4491 -65.2453 114.8252 57.708 -122.2215 174.1302 -5.7993 2.163 -179.6717 -177.9073 0.2581 179.6673 -0.7514 -0.2621 179.3192 38.9642 -141.9382 -139.2009 39.8968 -0.1267 -179.813 178.0725 -1.6138 -133.5593 45.6989 47.2202 -133.5215 179.6773 -0.3444 0.4126 -179.6092 -179.8943 -0.023 -0.639 179.2323 0.1322 179.9666 -179.4492 0.3852 -0.0024 -179.7862 179.6825 -0.1013 0.0004 179.7842 -179.8341 -0.0502 -0.0654 -179.8927 179.9564 0.1291 0.5069 -179.7817 -179.3646 0.3468 179.7784 -0.0628 -0.39 179.7688 -179.9753 -0.1558 0.3189 -179.8617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 303 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 121941 LenC2= 18902 LenP2D= 56986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.39D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 303 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00313 0.00533 0.00576 0.00744 0.00809 0.00987 0.01050 0.01089 0.01311 0.01363 0.01522 0.01570 0.01654 0.01740 0.01952 0.01999 0.02025 0.02034 0.02063 0.02081 0.02087 0.02093 0.02098 0.02104 0.02107 0.02117 0.02125 0.02131 0.02144 0.02152 0.02319 0.03050 0.03108 0.03331 0.04193 0.04321 0.04784 0.04905 0.05086 0.05334 0.05360 0.05474 0.05654 0.06141 0.06215 0.06288 0.07261 0.08532 0.08727 0.08814 0.08870 0.09011 0.09346 0.09519 0.09952 0.10517 0.10610 0.10824 0.11610 0.11697 0.12594 0.12876 0.13259 0.15114 0.15834 0.15968 0.15996 0.15999 0.16000 0.16000 0.16005 0.16016 0.16019 0.16037 0.16073 0.16396 0.18245 0.18919 0.20438 0.21526 0.21988 0.21993 0.22034 0.22477 0.22641 0.23031 0.23568 0.23904 0.24197 0.24520 0.24651 0.24870 0.25071 0.25531 0.26809 0.27505 0.27592 0.28245 0.28507 0.29101 0.30010 0.31608 0.31833 0.31984 0.32062 0.32221 0.32269 0.32411 0.32435 0.32472 0.32475 0.32518 0.32529 0.32671 0.32939 0.33171 0.33220 0.33293 0.33310 0.33865 0.33901 0.34337 0.34392 0.34568 0.34603 0.34636 0.34840 0.34860 0.34921 0.35041 0.35195 0.35642 0.37741 0.38152 0.39074 0.39249 0.40781 0.41438 0.41545 0.41990 0.43966 0.44556 0.44642 0.45187 0.45680 0.45812 0.46566 0.46705 0.48198 0.51287 0.61643 0.88823 RFO step: Lambda=-4.59853102D-08. 1 2 0.00083804 0.00000035 0.00000023 0.00000008 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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.78242 2.78508 2.39201 2.64528 2.77110 2.79613 2.80542 2.80596 2.66766 2.80670 2.66374 2.52505 2.92511 2.10964 2.08789 2.90583 2.09023 2.11633 2.90617 2.11521 2.09013 2.07995 2.08166 2.08402 2.10030 2.10015 2.08362 2.89307 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-0.00003 -0.00005 2.78243 2.78508 2.39207 2.64533 2.77111 2.79623 2.80548 2.80603 2.66771 2.80675 2.66364 2.52509 2.92510 2.10964 2.08793 2.90584 2.09025 2.11629 2.90619 2.11517 2.09016 2.07994 2.08168 2.08402 2.10031 2.10015 2.08363 2.89306 2.86065 2.09421 2.07905 2.69418 2.67400 2.81372 2.69112 2.82111 2.69368 2.68368 2.66607 2.07093 2.66141 2.06894 2.67639 2.07018 2.06980 2.65377 2.06881 2.66058 2.06737 2.67895 2.06743 2.68317 2.06757 2.09227 2.09208 2.07792 1.91286 2.05523 1.97559 1.98888 1.92535 1.95615 2.20970 2.05954 2.13502 1.93252 1.96052 1.89914 1.89929 1.88927 1.88114 1.91862 1.91210 1.94015 1.90715 1.90533 1.87985 1.91373 1.95177 1.90126 1.90102 1.90870 1.88684 1.95286 1.87765 1.87517 1.91133 1.93709 1.90820 1.93993 1.84035 1.91545 1.94198 1.90947 1.91570 1.94090 1.91378 1.84097 1.90916 1.94206 1.91601 1.91215 1.90038 1.87018 1.93133 1.95102 1.89716 2.11667 2.15565 2.01071 2.07234 2.12112 2.08958 2.10734 2.07908 2.09542 2.19753 1.99606 2.08833 2.11510 2.10815 2.05944 2.10646 2.08015 2.09658 2.10687 2.08190 2.09418 2.09138 2.09467 2.09713 2.09295 2.09277 2.09745 2.11448 2.08978 2.07879 2.12101 2.06512 2.09705 2.09372 2.11882 2.07061 2.08560 2.08520 2.11238 2.01449 2.17663 2.09206 1.94218 1.94185 1.83363 1.91422 1.91503 1.91544 1.00828 3.11470 -1.10628 -1.01317 1.10053 -3.12058 3.12816 -0.01257 1.07880 -1.06155 -3.13313 1.46559 -0.66181 -2.74320 -2.59872 1.55705 -0.52433 -3.02550 -0.92955 1.14605 1.00583 3.10178 -1.10581 3.03136 -1.14130 0.94316 -1.00717 1.10335 -3.09537 2.63756 -0.87355 1.36601 -2.81711 -0.76433 -1.44100 0.65907 2.71184 -2.91798 0.20597 -0.16517 2.95878 -0.00898 -3.09594 -3.00643 1.19645 -0.91196 -0.84350 -2.92381 1.25097 1.19640 -0.88390 -2.99231 -1.01107 -3.05647 1.10701 -3.11002 1.12777 -0.99195 1.12138 -0.92402 -3.04374 1.01707 -1.09934 3.06390 -1.12387 3.04291 0.92296 3.10070 0.98430 -1.13565 -2.05957 1.10010 2.10925 -1.01426 0.06023 -3.06328 -1.22945 1.89352 0.86611 -2.29410 2.98337 -0.17685 0.04694 3.13299 -3.07638 0.00968 -3.12802 0.01383 -0.00523 3.13662 0.72688 -2.47197 -2.35865 0.72568 -0.01156 -3.12963 3.07489 -0.04318 -2.69418 0.41286 0.49832 -2.67782 3.11507 -0.00942 0.00708 -3.11740 -3.11981 0.01857 -0.01169 3.12669 0.00241 -3.13812 -3.13944 0.00322 0.00883 -3.12710 3.12673 -0.00920 -0.00417 3.13175 3.13636 -0.01091 0.00085 -3.13213 3.12543 -0.00754 0.00825 -3.13062 -3.13007 0.01425 3.13792 -0.00449 -0.01205 3.12872 3.14072 0.00002 -0.00365 3.13884 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000009 0.003176 0.000838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.405412e-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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 13 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 28 28 28 11 12 14 27 28 7 8 9 6 10 14 17 10 29 30 11 31 32 12 33 34 35 36 37 38 39 40 14 15 41 42 16 19 17 20 18 23 24 21 43 22 44 22 45 46 25 47 26 48 27 49 27 50 51 52 53 1.4724 1.4738 1.2658 1.3998 1.4664 1.4796 1.4846 1.4848 1.4117 1.4852 1.4096 1.3362 1.5479 1.1164 1.1049 1.5377 1.1061 1.1199 1.5379 1.1193 1.106 1.1007 1.1016 1.1028 1.1114 1.1114 1.1026 1.5309 1.5138 1.1082 1.1002 1.4257 1.415 1.489 1.4241 1.4928 1.4255 1.4201 1.4108 1.0959 1.4084 1.0948 1.4163 1.0955 1.0953 1.4043 1.0948 1.4079 1.094 1.4176 1.094 1.4199 1.0941 1.1072 1.1071 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 11 27 7 7 8 6 6 10 5 4 4 4 10 10 29 4 4 4 11 11 31 4 4 4 12 12 33 5 5 5 7 7 35 1 1 1 8 8 37 1 1 1 9 9 39 14 14 14 15 15 41 2 2 5 13 13 16 15 15 17 6 6 16 17 17 23 15 15 21 16 16 22 19 19 22 20 20 21 18 18 25 18 18 26 23 23 27 24 24 27 3 3 25 3 3 3 51 51 52 1 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 12 28 8 9 9 10 14 14 17 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 9 39 40 39 40 40 15 41 42 41 42 42 5 13 13 16 19 19 17 20 20 16 18 18 23 24 24 21 43 43 22 44 44 22 45 45 21 46 46 25 47 47 26 48 48 27 49 49 27 50 50 25 26 26 51 52 53 52 53 53 109.5974 117.7505 113.1892 113.9628 110.3212 112.0829 126.6042 117.9981 122.3294 110.7284 112.3219 108.8179 108.8175 108.25 107.7816 109.9289 109.549 111.1622 109.2745 109.1693 107.71 109.6459 111.8261 108.9328 108.9218 109.3618 108.1117 111.8892 107.5866 107.4413 109.5205 110.9758 109.3286 111.1497 105.4472 109.746 111.266 109.4033 109.7628 111.2081 109.65 105.4811 109.388 111.2674 109.78 109.5573 108.8849 107.1524 110.6586 111.7843 108.6998 121.2784 123.5127 115.2009 118.7336 121.534 119.724 120.7413 119.1244 120.0578 125.9051 114.3692 119.6536 121.1886 120.7853 117.9973 120.6899 119.1834 120.1267 120.7134 119.2845 119.9885 119.8285 120.0155 120.156 119.9167 119.9074 120.175 121.1516 119.735 119.1063 121.5238 118.3226 120.1533 119.9613 121.4016 118.6353 119.4973 119.4746 121.0279 115.4246 124.7099 119.8655 111.2763 111.258 105.0597 109.677 109.7253 109.7477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 12 12 12 11 11 11 28 28 27 27 27 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 10 14 6 6 6 14 14 14 6 6 10 10 5 5 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 15 15 41 41 42 42 14 14 41 41 42 42 13 13 19 19 13 13 16 16 15 15 20 20 15 15 17 17 6 6 16 16 17 17 24 24 17 17 23 23 15 15 43 43 16 16 44 44 19 19 45 45 18 18 47 47 18 18 48 48 23 23 49 49 24 24 50 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 11 11 11 12 12 12 27 27 28 28 28 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 10 10 10 10 10 10 14 14 14 14 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 8 37 38 9 39 40 25 26 51 52 53 10 29 30 10 29 30 11 31 32 11 31 32 12 33 34 12 33 34 17 17 7 35 36 7 35 36 2 13 2 13 16 18 5 35 36 5 35 36 5 35 36 1 37 38 1 37 38 1 37 38 1 39 40 1 39 40 1 39 40 2 5 2 5 2 5 16 19 16 19 16 19 17 20 17 20 21 43 21 43 6 18 6 18 22 44 22 44 23 24 23 24 25 47 25 47 26 48 26 48 22 45 22 45 21 46 21 46 20 46 20 46 27 49 27 49 27 50 27 50 3 26 3 26 3 25 3 57.7703 178.4588 -63.3831 -58.0519 63.0561 -178.7953 179.23 -0.7193 61.8028 -60.828 -179.5212 83.983 -37.9005 -157.1546 -148.8721 89.2444 -30.0097 -173.3375 -53.2489 65.6725 57.6266 177.7153 -63.3633 173.6818 -65.3953 54.0378 -57.7018 63.221 -177.3459 151.1236 -50.0608 78.203 -161.4583 -43.8434 -82.6162 37.7225 155.3374 -167.1954 11.8062 -9.4824 169.5192 -0.5093 -177.3907 -172.2554 68.5407 -52.257 -48.3386 -167.5425 71.6597 68.5392 -50.6647 -171.4624 -57.9264 -175.1215 63.4278 -178.1815 64.6235 -56.8273 64.254 -52.9411 -174.3918 58.2706 -62.9909 175.5461 -64.3925 174.346 52.8829 177.6515 56.39 -65.073 -117.9877 63.0357 120.8663 -58.1103 3.4661 -175.5105 -70.4477 108.4928 49.6205 -131.439 170.9312 -10.1283 2.6872 179.5064 -176.2729 0.5463 -179.222 0.7942 -0.2918 179.7244 41.6498 -141.6192 -135.1398 41.5912 -0.6581 -179.3135 176.1833 -2.4721 -154.3661 23.6461 28.5404 -153.4474 178.4712 -0.5438 0.4052 -178.6098 -178.7426 1.0661 -0.6684 179.1402 0.1351 -179.8028 -179.8813 0.1809 0.5065 -179.162 179.1524 -0.516 -0.2399 179.4276 179.6979 -0.6346 0.0496 -179.4525 179.0706 -0.4315 0.4706 -179.3737 -179.3345 0.8212 179.7887 -0.2594 -0.6955 179.2565 179.9509 0.0037 -0.2073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 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AuxInfo=1/0/N:28,21,22,19,20,23,24,25,26,7,10,8,9,11,12,13,18,15,27,16,14,17,6,4,5,2,3,1/E:(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1/rA:53OO1ONNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s1s8;s1s9;;s2s5s13;s13;s15;s6s16;s17;s15;s16;s19;s20s21;s18;s18;s23;s24;s3s25s26;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s19;s20;s21;s22;s23;s24;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1808536 0.1019097 0.0686592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 310 310 310 310 310 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 121941 LenC2= 18946 LenP2D= 57017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.93D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 310 311 311 312 312 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1241.15015416044 -1241.05107945276 0.099074707672 -1241.38023712956 -0.329157676792 -1241.41271277198 -0.032475642425 -1241.56695943459 -0.154246662612 -1241.57343033501 -0.006470900418 -1241.57567611700 -0.002245781986 -1241.57600778468 -0.000331667686 -1241.57602993239 -0.000022147710 -1241.57611228172 -0.000082349331 -1241.57612042764 -0.000008145917 -1241.57611487917 0.000005548467 -1241.57612212817 -0.000007249000 -1241.57612234618 -0.000000218002 -1241.57612235021 -0.000000004032 -1241.57612235044 -0.000000000236 -1241.57612235047 -0.000000000025 -1241.57612235056 -0.000000000090 -1241.57612235 18 1.236519191727e+03 -7.891049267161e+03 2.914363442711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49074091e+00 -7.84539284e-01 -3.07359019e-01 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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012554295 -0.012929196 0.006763298 -0.055026028 0.048636888 0.002918454 0.009088874 -0.006926196 0.003574783 0.000291860 -0.005283376 0.019833746 -0.006619538 0.008770175 -0.005209459 -0.009287899 -0.018341473 0.000017380 -0.002165235 0.006055303 -0.008881517 0.002570562 0.005028386 -0.012388162 -0.001546115 0.008550351 -0.009584678 0.004225211 0.010185516 -0.000529761 0.003369166 -0.009821562 0.001050487 -0.005734035 0.003377124 0.008693338 0.002738610 0.000406009 0.019513301 0.035100873 -0.040317422 -0.007903347 -0.003207360 0.007486395 0.004564874 -0.008255046 -0.007013225 0.002116599 0.018786939 0.000962242 0.003554890 -0.007716117 0.008300305 -0.002546187 -0.002978724 0.004415927 0.002197279 0.005585689 -0.007720822 -0.005610558 0.006352445 0.010425516 -0.001999255 0.007839983 -0.000378358 -0.006975067 0.002892307 0.007868469 0.002390278 -0.007031699 -0.000821602 -0.003644051 -0.000994035 -0.000235356 -0.000209607 -0.002467875 -0.003521030 -0.002652529 0.009403797 0.005043235 0.009184265 0.011242013 -0.001796152 0.007595715 -0.000199447 -0.002899273 -0.002167515 -0.002230753 -0.001993685 -0.004601726 -0.002023120 0.000231054 0.000885774 -0.001338296 0.000545051 0.004067242 0.000768150 -0.003628411 0.002187936 0.000143384 -0.003243662 -0.000740796 0.002788557 -0.006734332 0.005920711 0.003213809 0.003246428 0.006946252 0.006298219 -0.000496683 -0.004046303 0.004692641 0.001412522 -0.004524968 0.001454429 0.006158508 -0.001853857 0.000793317 0.007563366 0.000065611 -0.001482966 -0.002303389 -0.003983036 -0.001229792 -0.005318104 -0.007465642 -0.001629504 0.002763066 0.002729808 0.000360028 -0.001842818 -0.000612524 0.002293173 0.003424949 -0.000278863 0.003234270 0.000045252 -0.002900471 0.000598800 0.002211641 0.001071535 -0.001450604 0.001771115 -0.000150277 0.002965265 -0.001964936 0.001711256 -0.001181123 -0.005257931 -0.003683781 -0.001440626 -0.002043886 -0.008906915 -0.007222004 -0.005446274 -0.000991676 -0.002080132 -0.006605639 -0.004512282 0.055026028 0.009265287 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1241.59486476690 -1241.59490449199 -0.000039725085 -1241.59490439260 0.000000099385 -1241.59490468734 -0.000000294739 -1241.59490470225 -0.000000014904 -1241.59490471490 -0.000000012653 -1241.59490471636 -0.000000001457 -1241.59490471633 0.000000000026 -1241.59490471641 -0.000000000078 -1241.59490472 9 1.235526425074e+03 -7.865621612377e+03 2.902125793629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803264 -18.754108 -18.740243 -14.064820 -14.036461 -13.991685 -10.004074 -9.975500 -9.961013 -9.959421 -9.935736 -9.934249 -9.932599 -9.929305 -9.926554 -9.921631 -9.919821 -9.919313 -9.919077 -9.918602 -9.917525 -9.917469 -9.916725 -9.916282 -9.916253 -9.916195 -9.914489 -9.911346 -0.978816 -0.961829 -0.927200 -0.915573 -0.837843 -0.809519 -0.789949 -0.773753 -0.728634 -0.706772 -0.695035 -0.694293 -0.684269 -0.682218 -0.650250 -0.646687 -0.613810 -0.602159 -0.582936 -0.566446 -0.559763 -0.557469 -0.542337 -0.534288 -0.499884 -0.496099 -0.487397 -0.467742 -0.455585 -0.445630 -0.439454 -0.431972 -0.427078 -0.421777 -0.421375 -0.416957 -0.416066 -0.409077 -0.406930 -0.404161 -0.390971 -0.384995 -0.382548 -0.379562 -0.373350 -0.366934 -0.359925 -0.353890 -0.351033 -0.347829 -0.343986 -0.340326 -0.333986 -0.330872 -0.324175 -0.319658 -0.316853 -0.310637 -0.307944 -0.307212 -0.295169 -0.287931 -0.280535 -0.258022 -0.252019 -0.242156 -0.237187 -0.236285 -0.215002 -0.201754 -0.198824 -0.184109 -0.164967 -0.088535 -0.052211 -0.050409 -0.043110 -0.023652 0.006751 0.035227 0.052939 0.077512 0.080114 0.082286 0.086551 0.089491 0.090518 0.094323 0.104831 0.105391 0.108563 0.111613 0.116302 0.121854 0.126066 0.130570 0.133759 0.135126 0.138783 0.142126 0.147258 0.148004 0.150915 0.154354 0.156333 0.160529 0.163173 0.165310 0.171762 0.173629 0.178309 0.181009 0.185680 0.193443 0.195071 0.198064 0.203107 0.205101 0.207428 0.211445 0.211931 0.217830 0.222935 0.224243 0.229585 0.231439 0.237830 0.242635 0.252735 0.261444 0.266915 0.270942 0.280677 0.282899 0.286118 0.289855 0.299079 0.303205 0.307491 0.311287 0.313773 0.316005 0.327315 0.329217 0.331280 0.332718 0.336363 0.342172 0.348784 0.349964 0.352048 0.356455 0.360834 0.364289 0.368827 0.370786 0.374424 0.377681 0.383617 0.385655 0.385955 0.393707 0.398417 0.400537 0.404963 0.410317 0.416017 0.420459 0.424320 0.425379 0.429373 0.438453 0.439676 0.447253 0.455017 0.459640 0.467626 0.470089 0.481957 0.483905 0.500157 0.503329 0.511145 0.522948 0.525371 0.530560 0.543792 0.551988 0.568622 0.576332 0.588716 0.593927 0.606142 0.613231 0.619771 0.628041 0.642738 0.654206 0.658906 0.670725 0.677945 0.703967 0.709276 0.711474 0.732215 0.744374 0.754780 0.763696 0.776379 0.779781 0.792922 0.804690 0.822268 0.831795 0.838661 0.854823 0.861826 0.874212 0.885096 0.891444 0.897391 0.901422 0.908762 0.915867 0.932813 0.937383 0.951804 0.958489 0.964641 0.975332 0.976289 0.986492 0.992199 1.004385 1.016230 1.035391 1.038500 1.049908 1.062720 1.068848 1.073466 1.084785 1.095952 1.107736 1.116552 1.122036 1.127247 1.135237 1.141439 1.143254 1.152712 1.163562 1.186565 1.196898 1.202677 1.209635 1.216843 1.242433 1.247914 1.267273 1.289314 1.304645 1.354378 1.359526 1.381637 1.468449 1.474077 1.484245 1.493056 1.525027 1.560212 1.700998 1.711109 1.779562 22.266969 22.403329 22.461458 22.474265 22.503469 22.523346 22.545813 22.554716 22.560537 22.566571 22.578828 22.600890 22.617814 22.645859 22.652788 22.657031 22.674708 22.687154 22.711448 22.721357 22.779407 22.782653 31.475849 31.537075 31.550570 41.527231 41.547824 41.557190 29.116422 29.118374 29.117412 22.046325 22.046081 22.049433 15.956731 15.956957 15.953523 15.958287 15.958546 15.958507 15.954132 15.952919 15.956908 15.953702 15.957418 15.955785 15.954082 15.957678 15.957742 15.954051 15.955723 15.953710 15.954835 15.954515 15.954118 15.954273 2.543171 2.262377 2.390743 2.299694 1.823138 1.672862 1.562690 1.770755 1.527192 1.675486 1.500780 1.613591 1.658121 1.648314 1.631120 1.675116 1.666309 1.763559 1.541443 1.479707 1.497600 1.575900 1.515677 1.625846 1.317452 1.317354 1.347453 1.328647 1.374545 1.300108 1.254903 1.331271 1.409530 1.179108 1.334046 1.404271 1.215454 1.247350 1.203756 1.418576 1.288136 1.256765 1.268409 1.274950 1.379167 1.421258 1.675544 1.516629 1.438612 1.263559 1.363036 1.383723 1.385249 1.478209 1.422378 1.389369 1.319718 1.243102 1.504414 1.490437 1.393957 2.004890 1.596871 1.880217 2.020331 1.271804 1.373121 1.208686 1.841039 2.162053 2.186463 1.918165 1.719750 1.731912 1.438361 1.561476 1.480518 2.095138 1.787601 1.908991 1.943907 1.742978 1.532928 1.312437 1.271221 1.775138 1.254906 1.321306 1.379457 1.589191 1.559463 1.620924 1.454803 1.225672 1.197169 1.235122 1.431372 1.198166 1.289255 1.283137 1.494328 1.410179 1.294259 1.370104 1.496090 1.190041 1.450807 1.529348 1.426661 1.448660 1.440302 1.375418 1.496264 1.651363 1.650524 1.450482 1.435029 1.210658 1.336074 1.025239 1.294221 1.302495 1.140592 1.202015 1.380035 1.497956 1.512517 1.498536 1.277782 1.482100 1.917736 1.741530 1.682605 1.352986 1.655495 1.904562 1.455546 1.532337 1.831581 1.917351 1.712654 1.845261 1.563210 1.862426 1.544350 1.743296 1.650790 2.300510 2.063256 1.913591 1.653993 1.558876 1.690611 1.833449 1.885196 1.884022 1.782347 1.984081 1.725356 1.939788 1.829129 1.975061 2.073384 2.201475 1.723636 2.150237 1.734759 1.948058 2.345722 2.116790 2.002008 1.908212 2.083509 2.206174 1.936528 2.054503 1.971298 2.135341 2.268343 2.009368 2.047929 2.470340 2.217692 2.032419 2.409280 2.199316 2.121355 2.287450 2.138377 2.132675 2.134754 1.778205 1.932448 3.130124 3.026752 2.503772 2.188605 2.008583 2.433259 2.401622 2.226803 2.615803 2.407956 2.160099 2.517016 2.341802 2.453760 2.475148 2.542139 2.602493 2.335442 2.389482 2.512272 2.589204 2.605566 2.754362 2.728125 2.614308 2.759035 2.622198 2.840567 2.952815 2.868313 2.789987 2.825990 2.913555 2.744448 2.844586 2.773905 2.790089 2.857881 2.841999 2.939513 2.994557 2.831630 2.868072 2.555273 2.967695 2.894427 2.823209 2.754080 2.849531 2.642202 2.967953 2.778688 2.707029 2.791182 2.782057 2.754555 2.704836 2.858541 2.772010 2.790126 2.744613 2.630606 2.652123 2.766116 3.149926 2.709257 2.777768 2.735362 2.861670 3.071227 3.216373 2.800372 3.572300 2.939179 3.164337 3.292735 3.977839 3.643076 5.041868 5.178425 5.366209 57.411802 57.406455 57.403457 57.403185 57.391159 57.409919 57.410523 57.412588 57.407038 57.406756 57.403713 57.375106 57.404472 57.398101 57.388182 57.387466 57.399109 57.399084 57.391318 57.398586 57.381364 57.384836 80.084985 80.069986 80.055656 105.847443 105.841673 105.844228 1.235526425074D+03 PT8678.300S 2017-11-24T10:47:00.000+01:00 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13234 0.85942 0.94558 0.88285 1.13944 1.03037 1.26351 0.34036 0.23160 0.41248 1.13243 0.85925 0.97002 0.83834 1.13506 1.15067 1.12954 0.27804 0.32669 0.39219 1.13229 0.85938 0.94399 0.89114 1.20749 1.00512 1.23816 0.40115 0.16656 0.41012 1.15951 0.83077 0.83711 0.78160 0.89092 0.94653 1.14069 0.07319 0.10364 0.34251 1.15929 0.83094 0.83137 0.72790 0.96145 0.95999 1.12196 0.14910 0.08827 0.35404 1.15979 0.83014 0.88920 0.78349 0.95569 1.05782 0.88994 -0.01844 0.17600 0.27932 1.17434 0.81419 0.73527 0.63388 0.82443 0.92483 0.88088 0.05014 0.17060 0.13499 1.17434 0.81418 0.73509 0.61345 0.91296 0.78969 0.92904 0.12652 0.07075 0.18666 1.17434 0.81420 0.73511 0.61433 0.81746 0.93193 0.88150 0.04939 0.19222 0.15141 1.17440 0.81408 0.74140 0.62727 0.76318 0.94718 0.89627 0.05992 0.20661 0.14302 1.17439 0.81415 0.74698 0.59878 0.77403 0.94610 0.87928 0.05876 0.18912 0.14090 1.17439 0.81415 0.74733 0.59651 0.92844 0.72343 0.94700 0.14821 0.06084 0.17889 1.17417 0.81408 0.71811 0.75189 0.87163 0.95086 0.89796 0.09700 0.30994 0.15691 1.17449 0.81396 0.79260 0.23278 0.89121 0.81739 0.79860 0.05782 0.05778 0.13254 1.17435 0.81379 0.75501 0.39354 0.84462 0.92200 0.83643 0.02835 -0.13167 0.00682 1.17429 0.81374 0.75016 0.43605 0.87678 0.90049 0.85534 0.02115 -0.06622 0.03448 1.17432 0.81377 0.76092 0.42537 0.88045 0.92847 0.78713 0.02429 0.07091 0.25312 1.17428 0.81385 0.74904 0.43837 0.88370 0.89478 0.85317 -0.08582 -0.09031 0.00302 1.17436 0.81399 0.75306 0.54455 0.86678 0.92376 0.84109 0.14335 0.17045 0.20785 1.17437 0.81392 0.75498 0.54672 0.85303 0.93927 0.83192 0.12199 0.13051 0.18859 1.17439 0.81410 0.75686 0.52101 0.86597 0.92907 0.82321 0.12121 0.11121 0.11655 1.17437 0.81411 0.75393 0.52576 0.87555 0.90986 0.84165 0.19065 -0.02499 0.18924 1.17437 0.81395 0.75291 0.53691 0.86694 0.92552 0.83374 0.10860 0.14527 0.20372 1.17437 0.81394 0.75134 0.56613 0.88625 0.89679 0.83714 0.19573 0.07540 0.21719 1.17432 0.81407 0.74923 0.54061 0.89704 0.89889 0.84705 0.20041 0.04909 0.19736 1.17427 0.81408 0.74439 0.52105 0.87583 0.92742 0.85855 0.10887 0.14553 0.20016 1.17444 0.81398 0.77908 0.30291 0.85374 0.81579 0.87722 0.04727 -0.05131 0.06332 1.17432 0.81428 0.75165 0.68099 0.97392 0.77363 0.90505 0.20616 0.10675 0.15337 0.51268 0.26476 0.51217 0.25207 0.51285 0.27780 0.51201 0.28603 0.51288 0.29057 0.51154 0.26893 0.50272 0.24770 0.50955 0.25684 0.51607 0.27276 0.51538 0.28935 0.51520 0.28911 0.51596 0.27203 0.50335 0.24530 0.50469 0.23797 0.51848 0.23386 0.51594 0.21933 0.51843 0.24631 0.51851 0.24550 0.51758 0.22660 0.51519 0.23040 0.51401 0.22707 0.51926 0.23365 0.51700 0.25952 0.51680 0.25833 0.51391 0.24025 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 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 O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.237958 -0.212226 -0.255390 -0.106475 -0.184291 -0.002962 -0.343548 -0.352676 -0.361894 -0.373343 -0.322488 -0.319181 -0.742554 0.230821 0.356750 0.203743 -0.118755 0.365905 -0.439244 -0.355305 -0.233605 -0.250137 -0.361928 -0.414284 -0.368066 -0.370145 0.323561 -0.540134 0.222564 0.235756 0.209345 0.201956 0.196554 0.219525 0.249580 0.233607 0.211175 0.195262 0.195685 0.212004 0.251351 0.257341 0.247661 0.264731 0.235263 0.235998 0.255827 0.254410 0.258922 0.247091 0.223484 0.224871 0.245847 0.00000 -13.99168 -10.00407 -9.97550 -9.96101 -9.95942 -9.93574 -9.93425 -9.93260 -9.92930 -9.92655 -9.92163 -9.91982 -9.91931 -9.91908 -9.91860 -9.91753 -9.91747 -9.91673 -9.91628 -9.91625 -9.91619 -9.91449 -9.91135 -0.97882 -0.96183 -0.92720 -0.91557 -0.83784 -0.80952 -0.78995 -0.77375 -0.72863 -0.70677 -0.69503 -0.69429 -0.68427 -0.68222 -0.65025 -0.64669 -0.61381 -0.60216 -0.58294 -0.56645 -0.55976 -0.55747 -0.54234 -0.53429 -0.49988 -0.49610 -0.48740 -0.46774 -0.45558 -0.44563 -0.43945 -0.43197 -0.42708 -0.42178 -0.42138 -0.41696 -0.41607 -0.40908 -0.40693 -0.40416 -0.39097 -0.38499 -0.38255 -0.37956 -0.37335 -0.36693 -0.35993 -0.35389 -0.35103 -0.34783 -0.34399 -0.34033 -0.33399 -0.33087 -0.32418 -0.31966 -0.31685 -0.31064 -0.30794 -0.30721 -0.29517 -0.28793 -0.28054 -0.25802 -0.25202 -0.24216 -0.23719 -0.23629 -0.21500 -0.20175 -0.19882 -0.18411 -0.16497 -0.08853 -0.05221 -0.05041 -0.04311 -0.02365 0.00675 0.03523 0.05294 0.07751 0.08011 0.08229 0.08655 0.08949 0.09052 0.09432 0.10483 0.10539 0.10856 0.11161 0.11630 0.12185 0.12607 0.13057 0.13376 0.13513 0.13878 0.14213 0.14726 0.14800 0.15092 0.15435 0.15633 0.16053 0.16317 0.16531 0.17176 0.17363 0.17831 0.18101 0.18568 0.19344 0.19507 0.19806 0.20311 0.20510 0.20743 0.21144 0.21193 0.21783 0.22293 0.22424 0.22958 0.23144 0.23783 0.24263 0.25273 0.26144 0.26691 0.27094 0.28068 0.28290 0.28612 0.28985 0.29908 0.30320 0.30749 0.31129 0.31377 0.31601 0.32731 0.32922 0.33128 0.33272 0.33636 0.34217 0.34878 0.34996 0.35205 0.35646 0.36083 0.36429 0.36883 0.37079 0.37442 0.37768 0.38362 0.38566 0.38596 0.39371 0.39842 0.40054 0.40496 0.41032 0.41602 0.42046 0.42432 0.42538 0.42937 0.43845 0.43968 0.44725 0.45502 0.45964 0.46763 0.47009 0.48196 0.48390 0.50016 0.50333 0.51114 0.52295 0.52537 0.53056 0.54379 0.55199 0.56862 0.57633 0.58872 0.59393 0.60614 0.61323 0.61977 0.62804 0.64274 0.65421 0.65891 0.67072 0.67795 0.70397 0.70928 0.71147 0.73222 0.74437 0.75478 0.76370 0.77638 0.77978 0.79292 0.80469 0.82227 0.83179 0.83866 0.85482 0.86183 0.87421 0.88510 0.89144 0.89739 0.90142 0.90876 0.91587 0.93281 0.93738 0.95180 0.95849 0.96464 0.97533 0.97629 0.98649 0.99220 1.00439 1.01623 1.03539 1.03850 1.04991 1.06272 1.06885 1.07347 1.08479 1.09595 1.10774 1.11655 1.12204 1.12725 1.13524 1.14144 1.14325 1.15271 1.16356 1.18656 1.19690 1.20268 1.20963 1.21684 1.24243 1.24791 1.26727 1.28931 1.30464 1.35438 1.35953 1.38164 1.46845 1.47408 1.48425 1.49306 1.52503 1.56021 1.70100 1.71111 1.77956 22.26697 22.40333 22.46146 22.47426 22.50347 22.52335 22.54581 22.55472 22.56054 22.56657 22.57883 22.60089 22.61781 22.64586 22.65279 22.65703 22.67471 22.68715 22.71145 22.72136 22.77941 22.78265 31.47585 31.53707 31.55057 41.52723 41.54782 41.55719 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13243 0.85935 0.95003 0.90140 1.14976 1.08195 1.16854 0.35443 0.31079 0.34002 1.13253 0.85918 0.97376 0.86008 1.12049 1.11962 1.13455 0.30047 0.34027 0.40912 1.13233 0.85936 0.94597 0.90074 1.17746 0.96239 1.28874 0.38420 0.14673 0.46224 1.15938 0.83093 0.82789 0.75068 0.91842 1.03026 1.06616 0.08608 0.18075 0.24814 1.15932 0.83091 0.83418 0.72256 0.96499 0.95550 1.11013 0.15425 0.10282 0.33254 1.15990 0.83005 0.89204 0.82777 0.94750 1.01251 0.90001 0.01623 0.18790 0.29174 1.17433 0.81420 0.73483 0.62524 0.83207 0.91814 0.88469 0.05360 0.16791 0.13180 1.17433 0.81419 0.73429 0.60855 0.90730 0.82200 0.90700 0.11367 0.10226 0.15680 1.17433 0.81421 0.73480 0.60763 0.82678 0.94559 0.86154 0.04963 0.20596 0.13238 1.17434 0.81409 0.74007 0.62780 0.77615 0.95426 0.89918 0.05745 0.20044 0.14758 1.17441 0.81415 0.74458 0.61223 0.77833 0.96732 0.84030 0.06241 0.20172 0.12169 1.17441 0.81414 0.74482 0.61062 0.91821 0.76550 0.90138 0.14186 0.09468 0.14811 1.17418 0.81409 0.71891 0.75118 0.86025 0.95817 0.89546 0.08985 0.32489 0.15012 1.17457 0.81401 0.79112 0.25116 0.88033 0.80541 0.78730 0.05416 0.06291 0.14186 1.17440 0.81382 0.75395 0.42343 0.82627 0.91594 0.83747 0.05904 -0.14317 -0.00365 1.17432 0.81379 0.74809 0.45996 0.86158 0.89404 0.85919 0.05580 -0.09030 0.00367 1.17439 0.81375 0.76303 0.44803 0.87077 0.92538 0.76985 0.01171 0.03958 0.24119 1.17432 0.81388 0.74741 0.46784 0.90299 0.89652 0.81404 -0.19297 -0.12320 0.16647 1.17438 0.81402 0.75233 0.55966 0.84648 0.92072 0.84840 0.15315 0.16126 0.19033 1.17440 0.81395 0.75408 0.55984 0.83120 0.93693 0.83978 0.14975 0.13668 0.17146 1.17443 0.81413 0.75684 0.53449 0.84248 0.92762 0.82943 0.13888 0.11001 0.10296 1.17440 0.81415 0.75352 0.53824 0.85405 0.90415 0.85117 0.20028 -0.02532 0.18396 1.17439 0.81396 0.75224 0.56322 0.90248 0.93833 0.76881 0.07564 0.14295 0.22544 1.17439 0.81395 0.75131 0.58307 0.93881 0.90579 0.76181 0.18786 0.05905 0.21871 1.17434 0.81409 0.74815 0.55026 0.93064 0.89977 0.80068 0.18347 0.02704 0.23638 1.17431 0.81409 0.74450 0.54070 0.89020 0.93661 0.81220 0.04294 0.13296 0.26578 1.17449 0.81400 0.77758 0.32770 0.89016 0.81636 0.81586 -0.01476 -0.08178 0.16414 1.17435 0.81432 0.74865 0.68825 0.93736 0.74873 0.94892 0.19777 0.09923 0.17946 0.51094 0.27449 0.51478 0.25254 0.51523 0.28081 0.50918 0.29595 0.50988 0.30005 0.51364 0.26824 0.50741 0.23108 0.51552 0.25490 0.51596 0.27294 0.51198 0.29500 0.51189 0.29409 0.51585 0.27146 0.50533 0.23636 0.50957 0.23072 0.51511 0.24106 0.51473 0.21751 0.51536 0.25193 0.51538 0.25109 0.51509 0.22405 0.51234 0.22514 0.51133 0.23521 0.51540 0.24297 0.51160 0.26542 0.51148 0.26403 0.51274 0.23932 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 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 O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.248692 -0.250069 -0.260148 -0.098689 -0.167191 -0.065645 -0.336806 -0.340395 -0.352851 -0.391377 -0.317151 -0.313727 -0.737086 0.237184 0.342500 0.219877 -0.057664 0.332701 -0.420728 -0.368056 -0.231284 -0.248596 -0.357460 -0.394738 -0.364808 -0.354272 0.316258 -0.537040 0.214568 0.232687 0.203960 0.194869 0.190069 0.218121 0.261506 0.229588 0.211096 0.193027 0.194027 0.212695 0.258313 0.259710 0.243833 0.267756 0.232703 0.233533 0.260864 0.262523 0.253466 0.241627 0.222987 0.224485 0.247941 0.00000 1.54989040e+00 -9.27749137e-01 -2.84703820e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9394 -2.3581 -0.7236 4.6479 -176.9627 -150.0638 -160.9712 0.4050 -5.1101 4.5197 -14.2968 12.6021 1.6947 0.4050 -5.1101 4.5197 156.9399 -114.7431 2.7742 160.5178 106.9504 9.4815 1.9380 10.6638 -27.9263 5.0693 -13344.2250 -5772.3019 -751.1670 -549.4019 -227.0870 -205.3559 -78.6552 103.9715 -158.1413 -3341.6128 -2107.3137 -1266.1701 -121.7142 -10.2794 52.0021 0 -1241.5949047 6.923E-9 1.908E-5 -10.6293232,9.3693335,1.2599897,0.3010882,-3.7992642,3.3602936 C01 [X(C22H25N3O3)] 1.5498904 -0.9277491 -0.2847038 @ 0.000005049 -0.000001970 0.000004608 -0.000032695 0.000022745 0.000017054 0.000005999 -0.000015678 -0.000000426 0.000002468 0.000018615 -0.000032444 -0.000006834 0.000071616 0.000045998 -0.000021383 -0.000028960 -0.000009514 0.000008557 -0.000013502 0.000011503 -0.000004855 0.000006970 0.000021799 0.000025530 -0.000034442 -0.000005796 -0.000019119 -0.000039943 -0.000025531 0.000007207 0.000002958 -0.000016424 -0.000018588 0.000011649 0.000004461 -0.000021784 0.000033264 -0.000001337 0.000063436 -0.000065773 -0.000048094 0.000006755 -0.000016603 0.000007715 -0.000022560 -0.000068723 -0.000004482 0.000047379 0.000094071 0.000004114 0.000005682 -0.000030147 -0.000000888 -0.000001303 0.000003035 0.000005589 0.000001850 0.000013446 0.000012744 0.000008382 0.000004346 0.000001684 -0.000013353 0.000000884 -0.000000454 -0.000021350 0.000017128 -0.000000749 0.000015798 0.000002254 0.000007729 0.000020621 -0.000018298 0.000006460 0.000012547 -0.000017292 -0.000004141 -0.000039895 0.000031764 -0.000005462 -0.000007919 -0.000003730 -0.000003988 0.000005639 0.000008864 0.000011422 -0.000008897 0.000012755 0.000005469 0.000001284 -0.000013944 -0.000006891 -0.000002167 0.000003846 -0.000015953 -0.000011659 0.000014186 -0.000007348 -0.000003849 0.000007330 0.000010568 -0.000000403 0.000003999 0.000014040 0.000014696 0.000005125 -0.000010216 -0.000005741 -0.000001606 -0.000002193 0.000000088 -0.000001410 -0.000003518 0.000001580 0.000001208 -0.000000656 -0.000006162 -0.000005775 -0.000006772 0.000005390 -0.000007317 0.000013117 0.000001263 -0.000010227 0.000002987 0.000000403 -0.000001647 -0.000002981 0.000000511 0.000000042 0.000000402 -0.000003194 -0.000004301 0.000004567 0.000003912 -0.000002787 0.000011896 0.000000910 -0.000000530 0.000000809 -0.000003215 -0.000000748 -0.000005176 -0.000009073 0.000005957 -0.000004630 0.000000401 0.000012730 0.000000963 0.000006358 -0.000005138 0.000011570 0.000009600 -0.000000468 -0.000010037 -0.000003300 0.000000173 -0.000003167 354.25369999999975 AuxInfo=1/0/N:28,21,22,19,20,23,24,25,26,7,10,8,9,11,12,13,18,15,27,16,14,17,6,4,5,2,3,1/E:(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1/rA:53OO1ONNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s1s8;s1s9;;s2s5s13;s13;s15;s6s16;s17;s15;s16;s19;s20s21;s18;s18;s23;s24;s3s25s26;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s19;s20;s21;s22;s23;s24;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000215120 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H25N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.25369999999975 0 1 AuxInfo=1/0/N:28,21,22,19,20,23,24,25,26,7,10,8,9,11,12,13,18,15,27,16,14,17,6,4,5,2,3,1/E:(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1/rA:53OO1ONNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s1s8;s1s9;;s2s5s13;s13;s15;s6s16;s17;s15;s16;s19;s20s21;s18;s18;s23;s24;s3s25s26;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s19;s20;s21;s22;s23;s24;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19148.inp" -scrdir="/scratch/" chk=000215120-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000215120 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000037 0.084364 0.023760 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.122127e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2486.3745109676 330 772 330 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C22H25N3O3 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.25369999999975 AuxInfo=1/0/N:28,21,22,19,20,23,24,25,26,7,10,8,9,11,12,13,18,15,27,16,14,17,6,4,5,2,3,1/E:(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1/rA:53OO1ONNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s1s8;s1s9;;s2s5s13;s13;s15;s6s16;s17;s15;s16;s19;s20s21;s18;s18;s23;s24;s3s25s26;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s19;s20;s21;s22;s23;s24;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1808536 0.1019097 0.0686592 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 121941 LenC2= 18946 LenP2D= 57017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.93D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 311 311 311 311 311 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1241.18009558286 -1240.76227709218 0.417818490685 -1241.23309424393 -0.470817151752 -1241.43082101532 -0.197726771395 -1241.57368621894 -0.142865203618 -1241.58614394613 -0.012457727183 -1241.59390587184 -0.007761925710 -1241.59455627044 -0.000650398605 -1241.59468449006 -0.000128219619 -1241.59469550006 -0.000011010004 -1241.59489193643 -0.000196436365 -1241.59490006775 -0.000008131325 -1241.59489622842 0.000003839336 -1241.59490111463 -0.000004886214 -1241.59490131569 -0.000000201061 -1241.59490132415 -0.000000008455 -1241.59490132473 -0.000000000587 -1241.59490132489 -0.000000000161 -1241.59490132490 -0.000000000003 -1241.59490132 19 1.235526398831e+03 -7.865621405575e+03 2.902125594451e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349864 IEndB= 349864 NGot= 939524096 MDV= 939300103 LenX= 939300103 LenY= 939190762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523232 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 8.10D+02 1.68D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 3.33D+02 2.50D+00. 159 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 1.01D+00 5.68D-02. 159 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 7.51D-04 1.33D-03. 106 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 1.34D-07 3.01D-05. 10 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 1.12D-11 1.97D-07. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 3.32D-15 4.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 755 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.433 26.195 359.134 18.515 9.549 175.687 628.054 85.846 655.295 47.849 36.470 317.193 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9884.500S 2017-11-24T11:28:29.000+01:00 -18.80327 -18.75411 -18.74024 -14.06483 -14.03647 -13.99168 -10.00408 -9.97551 -9.96101 -9.95942 -9.93574 -9.93425 -9.93259 -9.92930 -9.92656 -9.92163 -9.91982 -9.91931 -9.91907 -9.91860 -9.91753 -9.91747 -9.91672 -9.91629 -9.91626 -9.91619 -9.91449 -9.91135 -0.97882 -0.96183 -0.92720 -0.91557 -0.83784 -0.80952 -0.78995 -0.77376 -0.72863 -0.70677 -0.69503 -0.69430 -0.68427 -0.68222 -0.65025 -0.64669 -0.61381 -0.60216 -0.58294 -0.56645 -0.55976 -0.55747 -0.54234 -0.53429 -0.49988 -0.49610 -0.48740 -0.46774 -0.45559 -0.44563 -0.43946 -0.43197 -0.42708 -0.42178 -0.42138 -0.41696 -0.41607 -0.40908 -0.40693 -0.40416 -0.39097 -0.38500 -0.38255 -0.37957 -0.37335 -0.36693 -0.35993 -0.35389 -0.35103 -0.34783 -0.34399 -0.34033 -0.33399 -0.33087 -0.32418 -0.31966 -0.31685 -0.31064 -0.30794 -0.30721 -0.29517 -0.28794 -0.28054 -0.25802 -0.25202 -0.24216 -0.23719 -0.23629 -0.21501 -0.20175 -0.19883 -0.18411 -0.16497 -0.08854 -0.05221 -0.05041 -0.04311 -0.02365 0.00675 0.03522 0.05293 0.07751 0.08011 0.08228 0.08655 0.08949 0.09051 0.09432 0.10483 0.10539 0.10856 0.11161 0.11630 0.12185 0.12607 0.13057 0.13376 0.13513 0.13878 0.14213 0.14726 0.14801 0.15091 0.15435 0.15633 0.16053 0.16317 0.16530 0.17176 0.17362 0.17831 0.18101 0.18567 0.19344 0.19507 0.19806 0.20310 0.20508 0.20744 0.21143 0.21195 0.21783 0.22292 0.22425 0.22958 0.23144 0.23783 0.24264 0.25273 0.26145 0.26692 0.27093 0.28068 0.28291 0.28612 0.28985 0.29908 0.30320 0.30748 0.31128 0.31377 0.31600 0.32730 0.32921 0.33127 0.33271 0.33636 0.34217 0.34878 0.34996 0.35203 0.35643 0.36084 0.36429 0.36883 0.37078 0.37442 0.37768 0.38360 0.38567 0.38595 0.39369 0.39841 0.40054 0.40495 0.41031 0.41602 0.42046 0.42432 0.42537 0.42937 0.43844 0.43967 0.44725 0.45502 0.45963 0.46761 0.47009 0.48195 0.48391 0.50017 0.50332 0.51114 0.52297 0.52537 0.53056 0.54378 0.55198 0.56863 0.57633 0.58872 0.59395 0.60616 0.61324 0.61978 0.62805 0.64273 0.65415 0.65891 0.67071 0.67796 0.70396 0.70929 0.71147 0.73220 0.74437 0.75479 0.76368 0.77637 0.77977 0.79291 0.80469 0.82228 0.83178 0.83867 0.85482 0.86182 0.87421 0.88510 0.89145 0.89738 0.90142 0.90876 0.91587 0.93283 0.93739 0.95181 0.95850 0.96465 0.97533 0.97630 0.98649 0.99221 1.00439 1.01624 1.03539 1.03850 1.04987 1.06272 1.06884 1.07347 1.08479 1.09595 1.10774 1.11656 1.12204 1.12725 1.13524 1.14144 1.14325 1.15272 1.16356 1.18658 1.19690 1.20268 1.20964 1.21684 1.24244 1.24791 1.26727 1.28931 1.30466 1.35438 1.35952 1.38161 1.46844 1.47407 1.48424 1.49305 1.52501 1.56019 1.70100 1.71111 1.77955 22.26697 22.40333 22.46146 22.47426 22.50347 22.52335 22.54581 22.55472 22.56054 22.56657 22.57883 22.60089 22.61781 22.64586 22.65279 22.65703 22.67471 22.68716 22.71145 22.72135 22.77940 22.78266 31.47584 31.53707 31.55057 41.52723 41.54782 41.55719 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 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 O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.248697 -0.250075 -0.260112 -0.098623 -0.167192 -0.065671 -0.337013 -0.340345 -0.352932 -0.391354 -0.317181 -0.313647 -0.737108 0.237158 0.342585 0.219827 -0.057531 0.332707 -0.420840 -0.367929 -0.231291 -0.248604 -0.357490 -0.394811 -0.364833 -0.354174 0.316144 -0.537009 0.214606 0.232760 0.203964 0.194852 0.190071 0.218136 0.261499 0.229609 0.211102 0.193025 0.194007 0.212683 0.258307 0.259708 0.243860 0.267723 0.232706 0.233526 0.260848 0.262562 0.253483 0.241606 0.222988 0.224478 0.247933 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 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 O O O N N N C C C C C C C C C C C C C C C C C C C C C C -0.248697 -0.250075 -0.260112 -0.098623 -0.167192 -0.065671 0.110353 0.058471 0.055274 0.099754 0.086947 0.093043 -0.219093 0.237158 0.342585 0.219827 -0.057531 0.332707 -0.176980 -0.100207 0.001415 -0.015078 -0.096642 -0.132249 -0.111350 -0.112568 0.316144 0.158391 0.00000 1.56928183e+00 9.16774461e-01 2.02558462e-01 3.40432713e+02 2.61950602e+01 3.59134384e+02 1.85154098e+01 9.54943797e+00 1.75687369e+02 -6.7066 -4.3038 -0.0005 0.0006 0.0008 2.4190 13.7664 22.3514 30.5260 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1227 22.2701 30.4678 40.1251 51.0478 56.1924 67.8505 88.1855 95.2163 104.0216 113.7016 148.8642 163.8882 193.4612 203.6211 223.1472 230.3431 236.9276 242.5119 293.8091 303.6720 319.2822 335.1095 356.8263 361.1675 382.9724 398.5028 412.5462 415.3949 428.5680 437.4028 460.9176 469.0471 483.9406 506.6705 523.1327 542.3192 547.3581 586.4989 599.5734 622.2064 636.3482 651.9318 678.9754 703.2518 734.1050 744.2589 765.6636 766.6491 778.4855 790.6227 793.4746 811.5803 822.4340 828.0853 840.8249 843.8797 882.7833 896.0167 936.9097 942.5798 959.8145 965.2995 975.0369 977.7276 985.1555 994.8242 998.2873 1002.9079 1027.3960 1036.4008 1041.4032 1053.8133 1068.9145 1079.7463 1093.4942 1109.6385 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