Gaussian 09 GINC-KIMIK2034 CBGUSER 000210528 EM64L-G09RevD.01 10-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 340.25029999999975 0 1 AuxInfo=1/0/N:11,12,27,24,25,9,10,20,21,26,7,8,22,13,14,23,18,19,16,15,17,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,26.1/rA:51OO1NNN2N2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8;s9;s10s11;s3;s1s13;s1s5;s15;s2s4s16;s16;s4s5;s18;s18;s4;s6s19;s20;s21;s6s22;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30378.inp" -scrdir="/scratch/" chk=000210528.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 000210528 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 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 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 2 2 2 2 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 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 18 18 19 20 20 21 21 22 22 23 24 24 25 25 26 27 14 15 17 7 8 13 17 19 22 15 19 23 26 9 28 29 10 30 31 11 32 33 12 34 35 12 36 37 38 39 14 40 41 42 43 16 17 18 20 21 23 24 44 25 45 26 46 47 27 48 27 49 50 51 1.4852 1.3427 1.2081 1.4911 1.5001 1.4972 1.51 1.4111 1.4099 1.3928 1.3366 1.3101 1.398 1.5386 1.1119 1.115 1.5358 1.1158 1.1127 1.5335 1.1063 1.1071 1.5342 1.1078 1.1084 1.5337 1.1082 1.1079 1.1084 1.1077 1.5344 1.1122 1.1111 1.1012 1.1012 1.3989 1.4334 1.474 1.4064 1.4063 1.4732 1.3961 1.0903 1.3963 1.0893 1.37 1.1017 1.1018 1.3986 1.0888 1.3982 1.0883 1.0957 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 8 17 17 19 15 23 3 3 3 9 9 28 3 3 3 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 12 12 36 10 10 10 11 11 38 3 3 3 14 14 40 1 1 1 13 13 42 1 1 5 15 15 17 2 2 4 16 16 20 4 4 5 18 18 24 18 18 25 4 4 26 6 6 19 20 20 27 21 21 27 6 6 22 24 24 25 1 3 3 3 4 4 4 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 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 15 8 13 13 19 22 22 19 26 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 12 36 37 36 37 37 11 38 39 38 39 39 14 40 41 40 41 41 13 42 43 42 43 43 5 16 16 17 18 18 4 16 16 20 21 21 5 23 23 24 44 44 25 45 45 26 46 46 19 47 47 27 48 48 27 49 49 22 50 50 25 51 51 118.9119 115.3483 111.7937 110.597 121.0776 119.8596 119.0626 118.5687 118.3855 116.5613 108.2564 106.0511 109.7808 110.015 105.5705 114.3462 104.9964 112.2991 109.01 109.018 106.7958 112.2423 110.3635 109.2881 110.0099 109.144 105.5651 112.89 110.3797 108.3984 110.4369 109.0964 105.3309 113.3946 109.245 109.6322 109.0181 109.6488 105.605 113.6335 109.0919 109.7512 108.8583 109.6193 105.5665 105.6584 113.9342 112.3045 110.067 109.5211 105.3706 101.1403 108.4553 108.6496 113.7366 113.883 110.363 117.0657 118.528 124.4062 119.9649 122.1855 117.8495 113.737 132.2976 113.9635 120.5017 120.1753 119.3229 122.0031 116.789 121.2079 120.1278 120.0232 119.8422 120.1666 119.8805 119.9522 119.9438 115.8811 124.1751 123.1125 119.8736 117.014 120.3715 119.6749 119.9534 120.3304 119.7482 119.9211 122.7064 114.9042 122.3894 119.6801 120.1387 120.1809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D139 D140 D141 15 15 15 14 14 8 8 8 13 13 13 7 7 7 13 13 13 7 7 7 8 8 8 19 19 22 22 17 17 22 22 17 17 19 19 19 19 15 15 26 26 23 23 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 3 3 3 40 40 40 41 41 41 1 1 5 5 15 15 18 18 15 15 17 17 16 16 21 21 16 16 20 20 4 4 5 5 18 18 44 44 18 18 45 45 4 4 46 46 20 20 48 48 21 21 49 49 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 14 14 14 15 15 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 17 17 17 17 19 19 19 19 22 22 22 22 15 15 19 19 23 23 26 26 9 9 9 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 13 42 43 5 16 9 28 29 9 28 29 10 30 31 10 30 31 14 40 41 14 40 41 2 16 2 16 5 23 5 23 26 46 26 46 1 16 4 23 19 47 22 50 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 12 36 37 12 36 37 12 36 37 11 38 39 11 38 39 11 38 39 10 38 39 10 38 39 10 38 39 1 42 43 1 42 43 1 42 43 17 18 17 18 2 4 2 4 20 21 20 21 24 44 24 44 25 45 25 45 6 47 6 47 27 48 27 48 27 49 27 49 6 50 6 50 25 51 25 51 24 51 24 51 177.7877 -62.3297 57.6569 2.2277 -177.8663 -45.7097 -169.9954 77.1107 81.7825 -42.5032 -155.3971 -33.1859 -152.6151 91.7146 -161.2765 79.2943 -36.376 97.5949 -23.3545 -143.059 -132.4021 106.6485 -13.056 178.2973 -1.2665 -1.5438 178.8924 0.3497 -179.652 -179.808 0.1903 179.7485 -0.2358 -0.0957 179.92 179.2688 -0.6311 0.6172 -179.381 0.0144 179.9753 0.0939 -179.9157 90.5109 -32.5908 -148.2577 -145.9855 90.9128 -24.7542 -30.2258 -153.3275 91.0056 88.4765 -35.6609 -150.5466 -154.3754 81.4872 -33.3985 -38.1421 -162.2796 82.8347 -69.7549 168.4348 53.1544 53.5455 -68.2648 176.4548 168.931 47.1207 -68.1597 -77.4087 160.9355 45.7211 46.6973 -74.9585 169.8272 162.0122 40.3564 -74.858 56.1827 177.9685 -67.0193 178.1197 -60.0946 54.9176 -66.7174 55.0683 170.0805 -175.0857 68.8708 -58.7495 -51.6537 -167.6972 64.6825 63.7448 -52.2987 -179.919 179.7166 -0.2598 -0.3849 179.6388 -178.2096 1.2506 1.7678 -178.7721 141.2405 -38.7962 -38.7363 141.227 -179.8028 1.1483 0.2336 -178.8154 179.8016 0.0923 -0.2347 -179.9439 -0.1556 179.8824 179.8427 -0.1192 -0.0549 -179.9098 178.9958 -0.8591 0.057 179.8743 179.766 -0.4166 -0.0532 179.957 179.9297 -0.0601 -0.1246 -179.9391 179.7299 -0.0846 0.1235 179.938 -179.6935 0.1209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 301 306 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 51 51 51 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= 22155 NPrTT= 113214 LenC2= 17575 LenP2D= 53261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 9.17D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 301 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00311 0.00423 0.00488 0.00562 0.00609 0.00883 0.01032 0.01134 0.01180 0.01274 0.01596 0.01633 0.01677 0.01794 0.01858 0.01947 0.02006 0.02050 0.02061 0.02066 0.02090 0.02106 0.02108 0.02118 0.02125 0.02127 0.02149 0.02240 0.02333 0.02473 0.02920 0.03222 0.03554 0.03653 0.03680 0.04292 0.04477 0.04672 0.04708 0.04861 0.04971 0.05356 0.05498 0.05614 0.05688 0.05803 0.06039 0.06999 0.07691 0.08316 0.08592 0.08714 0.08734 0.08783 0.08903 0.09482 0.09922 0.10903 0.12333 0.12461 0.12662 0.12958 0.13724 0.14637 0.15567 0.15993 0.16000 0.16000 0.16003 0.16015 0.16019 0.16028 0.16521 0.19188 0.20317 0.20458 0.21601 0.21999 0.22017 0.22206 0.22462 0.23289 0.23435 0.23792 0.24739 0.24984 0.25043 0.25094 0.25153 0.25979 0.27176 0.27568 0.28103 0.28310 0.28599 0.28993 0.29060 0.29875 0.30692 0.32016 0.32091 0.32300 0.32384 0.32444 0.32533 0.32659 0.32769 0.32782 0.32817 0.32844 0.32853 0.32906 0.32936 0.33010 0.33138 0.33440 0.33501 0.33556 0.33621 0.34002 0.34165 0.34696 0.34880 0.34958 0.34996 0.35079 0.35216 0.36338 0.39040 0.39904 0.41286 0.41956 0.42598 0.43304 0.44761 0.44962 0.45244 0.45781 0.45965 0.47614 0.49294 0.52291 0.55646 0.56738 0.61508 0.91797 RFO step: Lambda=-7.47821941D-08. 1 2 0.00083741 0.00000073 0.00000023 0.00000012 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 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 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0.00010 0.00012 -0.00017 -0.00008 -0.00004 0.00005 0.00000 -0.00017 -0.00004 -0.00005 0.00004 -0.00004 0.00005 0.00001 0.00009 0.00001 -0.00004 0.00019 0.00011 0.00006 0.00028 0.00020 0.00014 0.00018 0.00007 0.00011 0.00015 0.00004 0.00009 0.00018 0.00007 0.00011 -0.00011 -0.00005 -0.00001 0.00003 0.00010 0.00013 -0.00004 0.00002 0.00006 0.00056 0.00054 0.00060 0.00056 0.00054 0.00060 0.00055 0.00053 0.00059 -0.00031 -0.00024 -0.00031 -0.00035 -0.00027 -0.00035 -0.00037 -0.00029 -0.00036 0.00068 0.00055 0.00055 0.00072 0.00059 0.00058 0.00090 0.00077 0.00077 0.00000 0.00014 0.00017 0.00031 -0.00031 0.00003 -0.00044 -0.00010 0.00015 0.00010 0.00029 0.00023 -0.00006 0.00005 -0.00001 0.00010 0.00001 0.00012 -0.00005 0.00006 -0.00012 -0.00005 -0.00011 -0.00003 0.00005 0.00004 -0.00006 -0.00007 0.00007 0.00004 -0.00004 -0.00007 -0.00005 -0.00001 -0.00015 -0.00011 -0.00003 -0.00003 -0.00002 -0.00001 -0.00003 -0.00003 0.00000 0.00000 2.82513 2.60295 2.39464 2.80695 2.80934 2.79508 2.81099 2.66303 2.63284 2.58568 2.53652 2.53057 2.63690 2.94397 2.09071 2.09630 2.92024 2.09499 2.11689 2.92487 2.09667 2.09477 2.92942 2.09317 2.09330 2.92439 2.09481 2.09843 2.09485 2.09793 2.90152 2.10650 2.08884 2.08365 2.08676 2.69813 2.74327 2.81264 2.69436 2.69374 2.72908 2.66473 2.06394 2.66431 2.06414 2.61579 2.06395 2.06745 2.67149 2.07070 2.67248 2.07104 2.06339 2.07094 2.06492 2.05516 1.99590 1.96666 2.12650 2.06053 2.09615 2.06665 2.03970 2.04341 1.86105 1.90875 1.90773 1.88519 1.84835 2.00677 1.86809 1.94745 1.90526 1.87527 1.85508 1.96901 1.91837 1.89102 1.93309 1.89109 1.85714 1.99005 1.91785 1.87339 1.93687 1.88456 1.85470 2.00928 1.91129 1.88426 1.89393 1.90353 1.85553 2.01579 1.90401 1.88656 1.89070 1.90514 1.85514 1.91776 1.97574 1.90366 1.90928 1.89402 1.86106 1.84613 1.91548 1.90105 1.94565 1.96223 1.89244 2.03232 2.06047 2.19025 2.05688 2.15199 2.07426 2.03623 2.24843 1.99844 2.10278 2.12074 2.05954 2.12710 2.03026 2.12582 2.10970 2.08562 2.08781 2.11053 2.08675 2.08590 2.08788 2.00285 2.19246 2.16969 2.06996 2.04353 2.10317 2.08440 2.09559 2.10248 2.08552 2.09519 2.14265 2.03240 2.10814 2.08080 2.10139 2.10099 3.12389 -1.05834 1.01099 0.04557 -3.07877 -0.73941 -2.88090 1.41113 1.63014 -0.51134 -2.50250 -0.62055 -2.73993 1.52060 -3.00234 1.16145 -0.86120 1.46028 -0.67995 -2.74874 -2.41430 1.72866 -0.34014 3.12257 -0.03159 -0.01697 3.11205 0.00947 -3.13134 -3.13421 0.00816 3.13833 -0.00327 -0.00125 3.14034 -3.13155 -0.00866 0.01142 -3.13100 0.00183 3.14105 0.00593 -3.13804 1.51656 -0.65028 -2.67294 -2.64936 1.46699 -0.55568 -0.64600 -2.81283 1.44769 1.50038 -0.68662 -2.69634 -2.68376 1.41242 -0.59729 -0.67902 -2.86603 1.40744 -1.17297 2.97109 0.95788 0.98575 -1.15337 3.11661 3.01657 0.87745 -1.13576 -1.25479 2.89457 0.88439 0.92211 -1.21173 3.06128 2.94825 0.81442 -1.19576 0.91507 3.05599 -1.21419 3.06347 -1.07880 0.93420 -1.20538 0.93554 2.94854 -3.08885 1.11320 -1.01609 -0.90981 -2.99095 1.16295 1.11426 -0.96688 -3.09617 3.10737 -0.02385 -0.01524 3.13672 -3.12301 0.03301 0.00869 -3.11848 2.52747 -0.63061 -0.60365 2.52145 3.14131 0.01161 0.01564 -3.11406 -3.12771 0.01061 -0.00221 3.13610 -0.00875 3.13518 3.13363 -0.00563 -0.01682 3.13309 3.11287 -0.02040 -0.01020 3.13030 3.13466 -0.00802 -0.00628 3.13779 3.13532 -0.00380 0.00415 -3.13253 3.13737 0.00069 0.00925 -3.13726 -3.13124 0.00543 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000010 0.003353 0.000837 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.378893e-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 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 18 18 19 20 20 21 21 22 22 23 24 24 25 25 26 27 14 15 17 7 8 13 17 19 22 15 19 23 26 9 28 29 10 30 31 11 32 33 12 34 35 12 36 37 38 39 14 40 41 42 43 16 17 18 20 21 23 24 44 25 45 26 46 47 27 48 27 49 50 51 1.495 1.3774 1.2672 1.4853 1.4866 1.479 1.4875 1.4092 1.3932 1.3683 1.3422 1.3391 1.3954 1.5579 1.1064 1.1093 1.5453 1.1086 1.1202 1.5478 1.1095 1.1085 1.5502 1.1077 1.1077 1.5475 1.1085 1.1104 1.1085 1.1102 1.5355 1.1147 1.1054 1.1026 1.1043 1.4278 1.4518 1.4884 1.4258 1.4255 1.4442 1.4101 1.0922 1.4099 1.0923 1.3842 1.0922 1.094 1.4137 1.0958 1.4142 1.096 1.0919 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 7 7 8 17 17 19 15 23 3 3 3 9 9 28 3 3 3 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 12 12 36 10 10 10 11 11 38 3 3 3 14 14 40 1 1 1 13 13 42 1 1 5 15 15 17 2 2 4 16 16 20 4 4 5 18 18 24 18 18 25 4 4 26 6 6 19 20 20 27 21 21 27 6 6 22 24 24 25 1 3 3 3 4 4 4 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 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 15 8 13 13 19 22 22 19 26 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 12 36 37 36 37 37 11 38 39 38 39 39 14 40 41 40 41 41 13 42 43 42 43 43 5 16 16 17 18 18 4 16 16 20 21 21 5 23 23 24 44 44 25 45 45 26 46 46 19 47 47 27 48 48 27 49 49 22 50 50 25 51 51 118.3147 117.7629 114.3703 112.6936 121.8407 118.0559 120.1033 118.4119 116.8655 117.0764 106.6301 109.3744 109.3006 108.0107 105.9018 114.9775 107.0381 111.5819 109.1597 107.4446 106.2888 112.8191 109.907 108.3462 110.7572 108.3569 106.4076 114.0239 109.8886 107.3332 110.9662 107.9816 106.2692 115.1196 109.5103 107.9618 108.5182 109.0608 106.3142 115.4878 109.0903 108.0968 108.3342 109.1567 106.2932 109.8867 113.2002 109.0825 109.386 108.5109 106.6297 105.7711 109.747 108.9294 111.4717 112.4306 108.4304 116.4358 118.0631 125.493 117.8452 123.3006 118.8516 116.6617 128.8304 114.5034 120.4885 121.5089 117.9961 121.875 116.322 121.8029 120.8795 119.4978 119.6192 120.9284 119.561 119.5104 119.627 114.7559 125.6171 124.3169 118.6037 117.0792 120.5049 119.4254 120.068 120.4643 119.4899 120.0458 122.7625 116.4486 120.7888 119.218 120.402 120.3795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D138 D139 D140 15 15 15 14 14 8 8 8 13 13 13 7 7 7 13 13 13 7 7 7 8 8 8 19 19 22 22 17 17 22 22 17 17 19 19 19 19 15 15 26 26 23 23 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 3 3 3 40 40 40 41 41 41 1 1 5 5 15 15 18 18 15 15 17 17 16 16 21 21 16 16 20 20 4 4 5 5 18 18 44 44 18 18 45 45 4 4 46 46 20 20 48 48 21 21 49 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 14 14 14 15 15 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 17 17 17 17 19 19 19 19 22 22 22 22 15 15 19 19 23 23 26 26 9 9 9 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 13 42 43 5 16 9 28 29 9 28 29 10 30 31 10 30 31 14 40 41 14 40 41 2 16 2 16 5 23 5 23 26 46 26 46 1 16 4 23 19 47 22 50 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 12 36 37 12 36 37 12 36 37 11 38 39 11 38 39 11 38 39 10 38 39 10 38 39 10 38 39 1 42 43 1 42 43 1 42 43 17 18 17 18 2 4 2 4 20 21 20 21 24 44 24 44 25 45 25 45 6 47 6 47 27 48 27 48 27 49 27 49 6 50 6 50 25 51 25 51 24 51 24 178.9714 -60.6633 57.906 2.6631 -176.3572 -42.3947 -165.0853 80.8261 93.4211 -29.2695 -143.3581 -35.5099 -156.939 87.1678 -172.0268 66.5441 -49.3491 83.6991 -38.9216 -157.4594 -138.2513 99.128 -19.4099 178.9057 -1.7974 -0.9843 178.3125 0.529 -179.4271 -179.5832 0.4608 179.8228 -0.1825 -0.0693 179.9255 -179.4243 -0.4861 0.6564 -179.39 0.1025 179.9711 0.3369 -179.7972 86.8873 -37.2588 -153.1457 -151.8081 84.0457 -31.8412 -37.0287 -161.1749 82.9382 85.9549 -39.3446 -154.4953 -153.777 80.9234 -34.2272 -38.9157 -164.2152 80.6341 -67.2001 170.2337 54.8835 56.4775 -66.0887 178.5611 172.8391 50.2729 -65.0773 -71.9262 165.8153 50.6376 52.8004 -69.4581 175.3642 168.8908 46.6324 -68.5454 52.4478 175.1089 -69.5505 175.5438 -61.7951 53.5456 -69.0421 53.619 168.9597 -177.0172 63.7502 -58.2489 -52.1698 -171.4024 66.5984 63.7906 -55.442 -177.4411 178.0395 -1.3742 -0.8831 179.7033 -178.9173 1.8894 0.5232 -178.6702 144.8048 -36.137 -34.6033 144.4549 179.9877 0.6624 0.897 -178.4283 -179.2049 0.6011 -0.124 179.682 -0.4941 179.6355 179.5499 -0.3206 -0.9667 179.5108 178.3577 -1.1648 -0.5885 179.3506 179.6054 -0.4555 -0.3569 179.7829 179.6489 -0.2113 0.2398 -179.4789 179.7592 0.0405 0.5315 -179.7497 -179.4072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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-1.19561 -0.58506 0.05536 -1.52503 2.16330 1.24244 0.81408 0.49505 1.09070 0.52526 -0.00193 -0.04379 -1.89740 -0.45573 0.49910 -0.13870 -0.16596 -0.02991 -0.05870 0.02955 0.04498 0.00208 -0.08745 0.01490 -0.00705 -0.00710 -0.02693 0.01801 -0.01593 -0.10252 -0.02608 0.00024 0.00208 0.05881 0.00553 0.00850 0.01099 -0.07291 -0.01661 0.00385 -0.00460 -0.00548 0.00358 -0.01269 0.00230 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 N 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 H 1S 2S 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 1 3.1016 1.2634 -0.6278 3.4074 -145.7521 -162.3103 -161.6663 -0.3098 -3.2985 4.8825 10.8241 -5.7340 -5.0901 -0.3098 -3.2985 4.8825 -15.4972 77.4857 -4.8792 44.6965 7.8431 -6.8265 33.0339 -0.8070 -19.9494 -37.2480 -11778.7923 -3565.1848 -3481.8387 -1274.0300 467.3379 -1603.1536 1395.0063 645.8617 1252.3523 -2719.4670 -2858.2456 -1155.1801 551.5720 311.2274 -543.5614 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 0 340.25029999999975 AuxInfo=1/0/N:11,12,27,24,25,9,10,20,21,26,7,8,22,13,14,23,18,19,16,15,17,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,26.1/rA:51OO1NNN2N2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8;s9;s10s11;s3;s1s13;s1s5;s15;s2s4s16;s16;s4s5;s18;s18;s4;s6s19;s20;s21;s6s22;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2413429 0.0921307 0.0702236 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= 298 298 299 300 300 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 22155 NPrTT= 113214 LenC2= 17427 LenP2D= 52653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 9.73D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 301 301 301 301 301 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1182.00424821397 -1182.03073184441 -0.026483630436 -1182.09300777904 -0.062275934625 -1180.40088475012 1.692123028914 -1182.31093415339 -1.910049403266 -1180.70708217981 1.603851973580 -1182.36426080891 -1.657178629101 -1182.45673188623 -0.092471077324 -1182.48477263140 -0.028040745165 -1182.48734718902 -0.002574557624 -1182.48800353395 -0.000656344932 -1182.48812304764 -0.000119513690 -1182.48815262033 -0.000029572683 -1182.48816005572 -0.000007435397 -1182.48843502596 -0.000274970234 -1182.48844300251 -0.000007976552 -1182.48843604729 0.000006955217 -1182.48844423264 -0.000008185344 -1182.48844452312 -0.000000290480 -1182.48844452972 -0.000000006602 -1182.48844452996 -0.000000000244 -1182.48844453007 -0.000000000106 -1182.48844453002 0.000000000055 -1182.48844453 23 1.177468339934e+03 -7.439631151472e+03 2.736494991282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 939524096 MDV= 939316339 LenX= 939316339 LenY= 939214774 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. 1.22027594e+00 4.97075245e-01 -2.46990534e-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 8 8 7 7 7 7 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 0.008091052 0.000591135 0.001949482 -0.038318188 -0.046227227 0.058352585 0.008610169 -0.009439545 0.013609475 -0.003311251 0.009053570 -0.013337822 0.010531976 -0.003224417 0.004964875 -0.022257836 0.001734142 -0.004346274 -0.009652851 0.004912075 -0.009307457 -0.012044383 -0.000612771 -0.013167452 0.000387556 0.004637386 0.006859485 0.001196014 -0.003116048 -0.006659976 0.008481314 0.002691813 0.005409969 0.009099632 0.004419272 -0.002863171 -0.004143676 0.008004482 -0.012757007 0.005647463 -0.008164480 0.010373175 -0.027738548 0.010038150 -0.018827101 -0.001015864 -0.006983375 0.008478064 0.015722003 0.043143491 -0.052460259 -0.004023647 0.005322870 -0.006907589 -0.005013386 0.003502515 -0.004768323 -0.008028389 0.001935813 0.004556693 0.005825711 -0.002395957 -0.005511558 0.010687457 -0.010383618 0.014661469 0.028786994 -0.004775024 0.009233445 -0.003244618 -0.000134539 0.009524415 0.007766737 -0.003936881 -0.004246650 -0.006951483 0.006631257 -0.009570635 0.005193444 -0.004645482 0.007127070 0.000813032 -0.003752936 -0.003122300 0.000763592 0.000228905 0.006883938 0.003673523 -0.000290305 0.003332691 0.001495410 0.000178658 0.001881281 -0.000243494 -0.002195216 0.000476593 -0.000041631 0.001336989 -0.000016561 -0.000274765 -0.000996493 -0.000331930 -0.000116739 -0.001327617 0.001277459 0.001016900 -0.000438523 0.000141444 -0.001761150 0.000404459 -0.000669328 0.000279344 0.001144863 0.000291169 -0.000894718 -0.001593813 0.000226041 -0.000407492 0.002544951 -0.001275814 -0.000701571 0.004212610 -0.003688774 0.002574344 0.002987970 -0.001834015 0.002080187 0.001814425 -0.002282850 -0.001421542 0.000778987 0.000295495 0.000450920 -0.000715361 -0.001277056 0.005273049 0.003247207 -0.003630544 -0.001832073 -0.002721207 0.003386572 -0.001418859 -0.000218561 0.004539984 0.004435069 -0.002411078 -0.001616418 0.002566487 -0.001824302 0.002592262 0.003408776 -0.002973219 0.004051731 0.058352585 0.010974796 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1182.50542312204 -1182.50546147949 -0.000038357456 -1182.50546044018 0.000001039307 -1182.50546169831 -0.000001258130 -1182.50546183356 -0.000000135243 -1182.50546184436 -0.000000010808 -1182.50546184648 -0.000000002114 -1182.50546184662 -0.000000000146 -1182.50546184668 -0.000000000052 -1182.50546185 9 1.176729544861e+03 -7.389298406986e+03 2.711713301635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 939524096 MDV= 939316339 LenX= 939316339 LenY= 939214774 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 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 -18.809059 -18.748100 -14.103118 -14.036500 -14.020312 -13.986177 -10.020366 -10.019076 -10.015906 -9.978532 -9.970319 -9.963271 -9.952475 -9.938401 -9.924991 -9.919721 -9.919047 -9.918072 -9.902687 -9.900957 -9.899899 -9.899558 -9.897502 -9.894456 -9.892462 -9.892021 -9.891691 -0.998608 -0.979435 -0.936486 -0.886657 -0.859437 -0.836418 -0.777891 -0.744569 -0.729049 -0.726358 -0.694152 -0.687688 -0.679697 -0.668315 -0.634816 -0.632524 -0.615953 -0.599677 -0.589628 -0.561973 -0.547332 -0.541480 -0.515192 -0.513739 -0.504718 -0.498791 -0.493143 -0.468995 -0.462474 -0.452447 -0.443985 -0.440030 -0.437028 -0.430044 -0.418717 -0.411504 -0.396757 -0.392345 -0.386988 -0.384976 -0.375744 -0.372472 -0.371720 -0.367233 -0.366177 -0.361464 -0.358822 -0.357109 -0.336374 -0.330995 -0.326517 -0.320606 -0.313188 -0.311264 -0.303156 -0.299620 -0.294156 -0.291453 -0.290284 -0.280337 -0.274456 -0.271753 -0.257262 -0.241848 -0.232426 -0.231460 -0.228694 -0.216835 -0.191865 -0.156629 -0.119814 -0.089006 -0.042804 -0.033780 -0.028635 0.021199 0.040880 0.073763 0.074834 0.078915 0.084163 0.087633 0.094052 0.098074 0.102387 0.106204 0.112308 0.113181 0.118049 0.121123 0.123183 0.126710 0.128537 0.134051 0.135809 0.140666 0.145715 0.148077 0.152553 0.158345 0.160734 0.162998 0.169692 0.173153 0.175253 0.179758 0.185978 0.187846 0.194060 0.197990 0.201560 0.208398 0.213232 0.214813 0.219465 0.222522 0.227601 0.230700 0.233670 0.239608 0.243087 0.250970 0.253972 0.256516 0.258607 0.271668 0.276681 0.283038 0.286205 0.288972 0.291813 0.292777 0.295140 0.301984 0.304394 0.308900 0.314230 0.315156 0.317875 0.324972 0.328985 0.335006 0.338101 0.340949 0.346054 0.354029 0.356244 0.357917 0.364970 0.372552 0.372759 0.376334 0.382261 0.385944 0.388699 0.390983 0.392276 0.397230 0.404866 0.406029 0.407925 0.415603 0.419818 0.425058 0.431372 0.437017 0.442736 0.448105 0.449629 0.456791 0.465739 0.472810 0.476409 0.488172 0.496897 0.502215 0.504142 0.516268 0.517955 0.527969 0.536630 0.542557 0.547788 0.552697 0.578535 0.584036 0.585212 0.597835 0.605644 0.611381 0.628444 0.636187 0.640689 0.652860 0.658817 0.675901 0.692805 0.703462 0.729041 0.730802 0.743959 0.760187 0.770002 0.803523 0.815097 0.820749 0.827189 0.830861 0.841649 0.850096 0.865137 0.881223 0.896138 0.910137 0.913797 0.922647 0.928924 0.937582 0.945831 0.951998 0.960223 0.967852 0.978070 0.984100 0.992721 0.996427 1.002213 1.013439 1.026723 1.050982 1.063154 1.089584 1.102562 1.105366 1.111788 1.118555 1.124084 1.131188 1.134241 1.146810 1.160177 1.167198 1.178304 1.181903 1.189477 1.204097 1.219202 1.228744 1.239757 1.262407 1.276671 1.300624 1.337128 1.346360 1.367038 1.393505 1.442824 1.474524 1.507734 1.521348 1.537475 1.583421 1.703334 1.814947 22.276915 22.365225 22.373584 22.464811 22.465458 22.516141 22.561265 22.569756 22.571395 22.583766 22.589455 22.598976 22.622466 22.638217 22.642693 22.672824 22.677141 22.688723 22.693292 22.736200 22.784562 31.426680 31.494476 31.544430 31.551552 41.535134 41.582712 29.115374 29.117191 22.043944 22.046580 22.044030 22.049387 15.955843 15.955297 15.955507 15.954970 15.953974 15.955197 15.958075 15.953003 15.957230 15.954747 15.959012 15.958805 15.956015 15.955610 15.954357 15.955669 15.954323 15.957899 15.958720 15.958646 15.957853 2.378111 2.190608 2.308488 1.976951 2.190850 1.714752 1.540853 1.681612 1.755999 1.428603 1.420948 1.615512 1.674530 1.609790 1.737824 1.745017 1.629919 1.433906 1.732616 1.509125 1.630527 1.460820 1.609587 1.557235 1.299657 1.501622 1.461691 1.470984 1.241806 1.117996 1.126254 1.312396 1.333700 1.217361 1.240222 1.438780 1.184042 1.402802 1.272658 1.399801 1.274912 1.263830 1.356459 1.666245 1.256757 1.172113 1.617894 1.476941 1.175633 1.378165 1.188519 1.468674 1.373828 1.400279 1.433791 1.587326 1.347630 1.457486 1.616341 1.117219 1.326828 1.308810 1.891381 1.653444 1.949388 1.722687 2.020213 1.428122 1.648670 1.731971 1.762556 1.731086 1.918819 1.699411 1.431058 1.925959 2.290145 2.089395 1.622735 1.687866 1.144564 1.216682 1.356249 1.234654 1.252742 1.223167 1.323701 1.652982 1.322618 1.441254 1.343425 1.542866 1.356648 1.246906 1.257972 1.454755 1.237390 1.502781 1.349187 1.344054 1.715956 1.726116 1.368034 1.602149 1.555819 1.521977 1.680306 1.525446 1.505041 1.310775 1.579530 1.368636 1.504387 1.298084 1.472318 1.442565 1.534964 1.431541 1.218320 1.263630 1.455596 1.461953 1.750256 1.270383 1.799654 1.269051 1.261012 1.653200 1.589295 1.314864 1.550194 1.243578 1.307107 1.529860 1.606599 1.557972 1.680399 1.633462 1.810037 1.401576 1.866977 1.675208 1.876013 1.646765 1.769111 1.752124 2.146967 1.735927 1.705143 1.916031 1.681418 1.890545 1.746793 1.558999 1.757283 1.754289 2.251268 1.658673 2.319631 2.387168 1.914208 2.100475 2.006035 1.806003 2.121719 2.377792 2.211836 2.116204 2.143180 2.187677 2.187337 2.369481 2.211765 1.994043 2.330995 1.914015 2.169791 2.432433 2.137937 2.318255 2.212854 2.066339 2.843548 2.083207 2.048172 2.860638 2.084181 2.150127 2.075240 2.179777 2.449618 2.806290 2.131949 1.737055 1.774651 1.879077 2.374841 2.186379 2.324524 2.152311 2.644495 2.471828 2.335259 2.385853 2.394606 2.570148 2.770729 2.674824 2.602197 2.858502 2.782413 2.476655 2.819669 2.905991 2.838050 2.933360 2.695023 2.761576 2.947629 2.937963 2.897716 2.754788 3.036100 2.871086 2.930159 2.858383 3.016801 2.959984 2.823244 2.872588 2.979641 2.787130 2.729591 2.614465 2.697456 2.779901 2.736508 2.742647 2.706459 2.772309 2.840707 2.743929 2.889670 2.829271 2.719971 2.715761 3.036092 2.735014 2.845567 2.751303 2.771020 3.051612 3.290782 3.056229 3.197222 3.034483 2.850102 3.742082 2.955224 3.650984 3.601412 3.885687 5.149466 5.426592 57.407149 57.404993 57.408283 57.411955 57.412001 57.407338 57.406603 57.406680 57.400855 57.397171 57.396019 57.403113 57.396772 57.386532 57.388004 57.401989 57.379537 57.396997 57.383445 57.390321 57.380175 80.075147 80.069138 80.071704 80.069145 105.844389 105.841028 1.176729544861D+03 PT9341.900S 2017-11-10T19:04:53.000+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 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 N 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 H 1S|2S|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 1.13228 0.85935 0.94434 0.89181 1.05476 1.20803 1.19354 0.21061 0.38572 0.36790 1.13240 0.85926 0.96727 0.84300 1.21037 1.08821 1.12780 0.34049 0.33493 0.31756 1.15944 0.83082 0.83445 0.74964 1.02882 0.89969 1.06737 0.22835 0.03411 0.23510 1.15935 0.83081 0.84084 0.74209 0.98374 1.03939 1.02391 0.12823 0.29904 0.22435 1.15962 0.83039 0.87337 0.75007 0.95790 0.99156 1.01931 -0.04577 0.29196 0.24589 1.15978 0.83031 0.89551 0.72946 1.01972 0.90540 0.99659 -0.02670 0.22931 0.22273 1.17436 0.81418 0.73376 0.63290 0.90819 0.82026 0.89285 0.15247 0.11905 0.19595 1.17437 0.81419 0.73494 0.62117 0.83830 0.87941 0.89953 0.10189 0.15427 0.15533 1.17428 0.81423 0.72608 0.60351 0.86452 0.91573 0.88784 0.05198 0.18527 0.14971 1.17427 0.81421 0.72386 0.62292 0.87943 0.89898 0.89061 0.10029 0.14824 0.15383 1.17430 0.81424 0.72552 0.60571 0.88542 0.88506 0.88796 0.13495 0.16784 0.14540 1.17430 0.81424 0.72638 0.60215 0.88574 0.89486 0.87842 0.15917 0.15819 0.11292 1.17433 0.81410 0.73320 0.65237 0.85145 0.88586 0.89570 0.07520 0.14168 0.15350 1.17452 0.81394 0.75981 0.61353 0.85782 0.86833 0.83260 0.05141 0.18205 0.13990 1.17437 0.81383 0.77813 0.28095 0.80762 0.85115 0.88114 -0.01739 0.15719 0.13449 1.17416 0.81383 0.73636 0.48455 0.89440 0.87990 0.89429 -0.01009 0.15233 0.09088 1.17446 0.81376 0.78617 0.22483 0.92557 0.79690 0.80119 0.05291 0.13419 0.09144 1.17430 0.81382 0.75241 0.43515 0.89536 0.81929 0.90930 -0.10377 0.11320 -0.18677 1.17441 0.81421 0.78057 0.28632 0.89737 0.81889 0.84159 0.03225 0.12431 0.06975 1.17436 0.81396 0.75445 0.55116 0.91342 0.80283 0.90965 0.18125 0.22501 0.05063 1.17436 0.81394 0.75521 0.54338 0.87961 0.80156 0.94474 0.10736 0.14280 0.19427 1.17441 0.81421 0.77227 0.41942 0.81360 0.85489 0.91525 0.02857 0.15559 0.10892 1.17442 0.81411 0.77282 0.51549 0.88930 0.82501 0.87246 0.10439 0.19466 0.19749 1.17438 0.81411 0.75460 0.51514 0.88445 0.80434 0.93619 0.03706 0.16872 0.15844 1.17437 0.81411 0.75417 0.51197 0.89929 0.81096 0.91600 0.19105 0.20613 -0.02765 1.17435 0.81425 0.75959 0.50892 0.96103 0.81460 0.83473 0.13866 0.17161 0.13855 1.17439 0.81413 0.75595 0.52185 0.88856 0.80761 0.92358 0.09507 0.20746 0.06020 0.51590 0.26982 0.51419 0.27203 0.51487 0.27040 0.51648 0.30066 0.51381 0.27727 0.51444 0.28192 0.51233 0.27406 0.51397 0.27855 0.51557 0.27929 0.51482 0.27989 0.51564 0.28029 0.51483 0.28447 0.51167 0.26659 0.51353 0.26263 0.51309 0.24296 0.51373 0.24740 0.51549 0.22293 0.51732 0.23882 0.49740 0.21635 0.50742 0.22805 0.51957 0.25114 0.52033 0.25220 0.51068 0.24008 0.52032 0.24837 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 O O N N N N 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 -0.248336 -0.221287 -0.067789 -0.271746 -0.074297 0.037898 -0.443961 -0.373415 -0.373155 -0.406642 -0.426420 -0.406384 -0.377383 -0.293915 0.138514 -0.110594 0.198581 0.377708 0.160331 -0.376729 -0.357230 -0.057119 -0.360144 -0.247416 -0.250414 -0.316302 -0.248784 0.214283 0.213781 0.214727 0.182860 0.208919 0.203638 0.213613 0.207476 0.205143 0.205289 0.204076 0.200697 0.221743 0.223836 0.243950 0.238870 0.261580 0.243861 0.286249 0.264524 0.229291 0.227472 0.249240 0.231313 0.00000 -13.98618 -10.02037 -10.01908 -10.01591 -9.97853 -9.97032 -9.96327 -9.95248 -9.93840 -9.92499 -9.91972 -9.91905 -9.91807 -9.90269 -9.90096 -9.89990 -9.89956 -9.89750 -9.89446 -9.89246 -9.89202 -9.89169 -0.99861 -0.97943 -0.93649 -0.88666 -0.85944 -0.83642 -0.77789 -0.74457 -0.72905 -0.72636 -0.69415 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0.28620 0.28897 0.29181 0.29278 0.29514 0.30198 0.30439 0.30890 0.31423 0.31516 0.31787 0.32497 0.32898 0.33501 0.33810 0.34095 0.34605 0.35403 0.35624 0.35792 0.36497 0.37255 0.37276 0.37633 0.38226 0.38594 0.38870 0.39098 0.39228 0.39723 0.40487 0.40603 0.40793 0.41560 0.41982 0.42506 0.43137 0.43702 0.44274 0.44811 0.44963 0.45679 0.46574 0.47281 0.47641 0.48817 0.49690 0.50222 0.50414 0.51627 0.51796 0.52797 0.53663 0.54256 0.54779 0.55270 0.57854 0.58404 0.58521 0.59783 0.60564 0.61138 0.62844 0.63619 0.64069 0.65286 0.65882 0.67590 0.69280 0.70346 0.72904 0.73080 0.74396 0.76019 0.77000 0.80352 0.81510 0.82075 0.82719 0.83086 0.84165 0.85010 0.86514 0.88122 0.89614 0.91014 0.91380 0.92265 0.92892 0.93758 0.94583 0.95200 0.96022 0.96785 0.97807 0.98410 0.99272 0.99643 1.00221 1.01344 1.02672 1.05098 1.06315 1.08958 1.10256 1.10537 1.11179 1.11856 1.12408 1.13119 1.13424 1.14681 1.16018 1.16720 1.17830 1.18190 1.18948 1.20410 1.21920 1.22874 1.23976 1.26241 1.27667 1.30062 1.33713 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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 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 -18.80906 -18.74810 -14.10312 -14.03650 -14.02031 -13.98618 -10.02037 -10.01908 -10.01591 -9.97853 -9.97032 -9.96327 -9.95248 -9.93840 -9.92499 -9.91972 -9.91905 -9.91807 -9.90269 -9.90096 -9.89990 -9.89956 -9.89750 -9.89446 -9.89246 -9.89202 -9.89169 -0.99861 -0.97943 -0.93649 -0.88666 -0.85944 -0.83642 -0.77789 -0.74457 -0.72905 -0.72636 -0.69415 -0.68769 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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 H 1S 2S 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 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 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 N 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 H 1S|2S|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 1.13233 0.85933 0.94527 0.90413 1.02955 1.20360 1.19954 0.21945 0.38925 0.38232 1.13251 0.85918 0.97054 0.87020 1.19895 1.08006 1.10183 0.36031 0.35847 0.33928 1.15930 0.83104 0.82220 0.71823 1.02360 0.89573 1.11535 0.21228 0.02466 0.26969 1.15931 0.83085 0.84100 0.72513 0.99686 1.04045 1.02561 0.11168 0.29155 0.22457 1.15960 0.83039 0.87454 0.74145 0.96799 0.99167 1.01714 -0.02972 0.26853 0.23190 1.15985 0.83024 0.89927 0.75240 0.99184 0.91622 0.98770 -0.02929 0.24038 0.23005 1.17436 0.81421 0.73309 0.63359 0.90715 0.80944 0.90574 0.13433 0.10584 0.18621 1.17437 0.81423 0.73411 0.62398 0.83273 0.88628 0.89928 0.09929 0.16523 0.13845 1.17431 0.81424 0.72529 0.61573 0.86021 0.91106 0.88135 0.06493 0.16981 0.15432 1.17429 0.81422 0.72355 0.62843 0.88529 0.88969 0.88431 0.11023 0.12907 0.15525 1.17432 0.81425 0.72542 0.61406 0.88520 0.87948 0.88273 0.13231 0.16612 0.13766 1.17433 0.81426 0.72578 0.61160 0.87892 0.88527 0.88275 0.16322 0.13334 0.13393 1.17431 0.81414 0.73200 0.64569 0.85234 0.88840 0.89956 0.06488 0.15452 0.17151 1.17449 0.81400 0.75535 0.61169 0.85875 0.85779 0.84678 0.04591 0.15937 0.14087 1.17441 0.81386 0.77672 0.31483 0.79674 0.85014 0.87428 -0.00928 0.15863 0.13698 1.17424 0.81385 0.73644 0.52233 0.88536 0.86772 0.87660 -0.02742 0.13563 0.09161 1.17451 0.81384 0.78112 0.26572 0.91517 0.78727 0.79164 0.04827 0.13570 0.09424 1.17435 0.81386 0.75077 0.46383 0.88835 0.81773 0.89335 -0.10003 0.09619 -0.16570 1.17438 0.81421 0.78096 0.25878 0.89184 0.83219 0.84688 0.03879 0.11535 0.07282 1.17440 0.81398 0.75521 0.56649 0.90979 0.80283 0.89343 0.18023 0.21721 0.04737 1.17440 0.81397 0.75492 0.55884 0.87011 0.80375 0.93344 0.11652 0.13545 0.19374 1.17440 0.81418 0.77411 0.42334 0.81694 0.85800 0.91218 0.03997 0.14694 0.10774 1.17441 0.81411 0.77227 0.51195 0.88759 0.83028 0.87155 0.09885 0.20040 0.20141 1.17441 0.81413 0.75409 0.52825 0.87611 0.80799 0.92380 0.04878 0.16224 0.15602 1.17441 0.81414 0.75378 0.52440 0.89066 0.81596 0.90161 0.18761 0.19546 -0.01564 1.17436 0.81424 0.76076 0.51628 0.96226 0.81192 0.83003 0.13105 0.16964 0.14095 1.17443 0.81415 0.75607 0.53603 0.87740 0.81061 0.91072 0.08852 0.20477 0.07076 0.51853 0.28047 0.51641 0.27163 0.51761 0.26903 0.51399 0.31022 0.51225 0.28332 0.51351 0.28882 0.51186 0.27741 0.51400 0.28563 0.51493 0.28134 0.51375 0.29030 0.51513 0.28313 0.51368 0.29009 0.51169 0.27431 0.51584 0.25683 0.51187 0.24953 0.51393 0.26033 0.51297 0.22012 0.51539 0.23929 0.49963 0.20459 0.51015 0.22043 0.51622 0.25843 0.51653 0.26052 0.51224 0.23736 0.51619 0.25657 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 O O N N N N 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 -0.264760 -0.271342 -0.072086 -0.247001 -0.053477 0.021348 -0.403955 -0.367949 -0.371233 -0.394323 -0.411562 -0.403400 -0.397356 -0.265010 0.112678 -0.076366 0.192523 0.367308 0.173813 -0.360927 -0.355154 -0.067808 -0.362819 -0.245808 -0.242386 -0.311490 -0.243466 0.200993 0.211962 0.213359 0.175799 0.204430 0.197672 0.210729 0.200366 0.203724 0.195947 0.201738 0.196237 0.213992 0.227325 0.238596 0.225745 0.266912 0.245318 0.295786 0.269423 0.225354 0.222952 0.250404 0.227244 0.00000 1.11952275e+00 5.98082806e-01 -3.62993341e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8455 1.5202 -0.9226 3.3555 -146.1571 -162.2091 -161.8999 -1.7215 -2.4202 4.1179 10.5983 -5.4537 -5.1445 -1.7215 -2.4202 4.1179 -19.5256 80.1838 -13.1818 54.9374 18.7138 -19.8997 31.9157 -4.5013 -17.4947 -40.1737 -11756.6923 -4049.9587 -3605.9385 -1399.4361 706.9082 -1686.0903 1537.4171 820.3575 1389.9978 -2843.4131 -2882.1917 -1215.3870 634.7854 373.0372 -551.7505 0 -1182.5054618 8.953E-9 1.718E-5 7.8795661,-4.0547261,-3.8248399,-1.2798884,-1.7993484,3.0615855 C01 [X(C21H24N4O2)] 1.1195227 0.5980828 -0.3629933 @ 0.000019630 0.000004249 0.000030773 0.000014307 -0.000018586 0.000005578 -0.000008352 0.000034795 -0.000053339 0.000006021 -0.000014197 0.000008192 0.000023929 0.000002823 0.000019658 -0.000029000 -0.000015149 0.000023405 0.000017602 0.000005625 0.000035343 0.000004007 0.000006091 0.000008509 -0.000017047 -0.000021800 -0.000006581 0.000018640 0.000004230 0.000000359 0.000003395 -0.000014417 -0.000016368 -0.000020056 0.000007755 0.000023233 -0.000050831 -0.000025722 0.000059431 0.000031340 -0.000007717 -0.000036119 -0.000025642 -0.000007394 -0.000028076 -0.000053094 0.000002200 -0.000012648 0.000061694 0.000012401 0.000035013 0.000027126 -0.000020341 0.000024752 -0.000046694 0.000013241 -0.000016532 0.000000960 0.000014929 -0.000026721 -0.000024833 0.000011292 -0.000007208 -0.000019751 0.000005659 -0.000013886 0.000038562 0.000012032 0.000000723 -0.000005507 -0.000001632 0.000004367 0.000001767 -0.000001894 0.000008268 0.000026221 0.000021163 -0.000018767 -0.000005092 0.000006805 -0.000011681 -0.000002969 0.000000662 -0.000006199 -0.000001355 -0.000013821 -0.000006577 -0.000002193 -0.000013895 -0.000007892 -0.000002472 -0.000002774 -0.000002796 0.000004732 0.000007816 -0.000001763 0.000008309 0.000002988 0.000001539 0.000000255 -0.000019505 -0.000009102 0.000004418 -0.000000115 -0.000002793 0.000005901 -0.000003235 0.000000726 0.000002334 0.000000506 0.000007538 0.000005792 0.000003212 0.000001223 0.000000983 0.000000959 -0.000009806 0.000003955 -0.000006136 -0.000002134 0.000020637 0.000004189 -0.000009028 -0.000010349 -0.000002476 0.000014083 0.000002674 0.000003561 0.000003710 -0.000011409 0.000003602 -0.000002585 -0.000000327 0.000004023 -0.000003601 0.000001160 0.000005593 0.000003035 -0.000008826 0.000004144 -0.000003077 0.000002301 -0.000000441 -0.000003323 -0.000005183 0.000000256 0.000002670 -0.000004351 0.000002767 -0.000000634 -0.000003319 0.000001677 -0.000002891 340.25029999999975 AuxInfo=1/0/N:11,12,27,24,25,9,10,20,21,26,7,8,22,13,14,23,18,19,16,15,17,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,26.1/rA:51OO1NNN2N2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8;s9;s10s11;s3;s1s13;s1s5;s15;s2s4s16;s16;s4s5;s18;s18;s4;s6s19;s20;s21;s6s22;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000210528 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H24N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.25029999999975 0 1 AuxInfo=1/0/N:11,12,27,24,25,9,10,20,21,26,7,8,22,13,14,23,18,19,16,15,17,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,26.1/rA:51OO1NNN2N2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8;s9;s10s11;s3;s1s13;s1s5;s15;s2s4s16;s16;s4s5;s18;s18;s4;s6s19;s20;s21;s6s22;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31255.inp" -scrdir="/scratch/" chk=000210528-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 000210528 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 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 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 2 2 2 2 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 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| 0.000573 0.000095 0.074022 0.024219 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.519998e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2318.3500745179 318 744 318 97 97 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 51 51 51 1.00e+00 60 F C21H24N4O2 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 0 340.25029999999975 AuxInfo=1/0/N:11,12,27,24,25,9,10,20,21,26,7,8,22,13,14,23,18,19,16,15,17,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,26.1/rA:51OO1NNN2N2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8;s9;s10s11;s3;s1s13;s1s5;s15;s2s4s16;s16;s4s5;s18;s18;s4;s6s19;s20;s21;s6s22;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2413429 0.0921307 0.0702236 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= 22155 NPrTT= 113214 LenC2= 17427 LenP2D= 52653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 9.73D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 301 301 301 301 301 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1182.02539538943 -1182.02764875351 -0.002253364076 -1182.12366716744 -0.096018413930 -1180.35337250978 1.770294657657 -1182.31431248857 -1.960939978792 -1180.79894671644 1.515365772138 -1182.39465580057 -1.595709084136 -1182.46768786303 -0.073032062462 -1182.50091417860 -0.033226315565 -1182.50419829135 -0.003284112753 -1182.50482326065 -0.000624969301 -1182.50504314793 -0.000219887277 -1182.50509563800 -0.000052490067 -1182.50511137754 -0.000015739538 -1182.50545032943 -0.000338951897 -1182.50545606145 -0.000005732019 -1182.50545193989 0.000004121561 -1182.50545727552 -0.000005335627 -1182.50545748077 -0.000000205247 -1182.50545749672 -0.000000015959 -1182.50545749729 -0.000000000570 -1182.50545749746 -0.000000000168 -1182.50545749752 -0.000000000059 -1182.50545750 23 1.176729496661e+03 -7.389298335263e+03 2.711713306587e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326368 IEndB= 326368 NGot= 939524096 MDV= 939315811 LenX= 939315811 LenY= 939214246 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523264 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= 640000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 1.26D+03 2.19D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 5.58D+02 3.50D+00. 153 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 2.22D+00 1.18D-01. 153 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 1.89D-03 3.54D-03. 99 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 3.80D-07 4.30D-05. 15 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 3.15D-11 3.62D-07. 2 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 4.63D-15 9.18D-09. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 728 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.842 -37.610 377.476 25.950 2.165 163.221 630.600 -78.880 781.126 83.080 5.598 282.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8287S 2017-11-10T19:39:42.000+01:00 -18.80905 -18.74810 -14.10312 -14.03651 -14.02031 -13.98619 -10.02036 -10.01907 -10.01591 -9.97853 -9.97032 -9.96327 -9.95247 -9.93840 -9.92500 -9.91972 -9.91906 -9.91807 -9.90268 -9.90095 -9.89990 -9.89955 -9.89750 -9.89447 -9.89245 -9.89201 -9.89169 -0.99861 -0.97943 -0.93649 -0.88666 -0.85944 -0.83642 -0.77789 -0.74457 -0.72905 -0.72636 -0.69416 -0.68769 -0.67970 -0.66831 -0.63481 -0.63252 -0.61595 -0.59968 -0.58963 -0.56197 -0.54733 -0.54148 -0.51519 -0.51374 -0.50472 -0.49879 -0.49315 -0.46900 -0.46248 -0.45245 -0.44399 -0.44003 -0.43703 -0.43005 -0.41872 -0.41150 -0.39676 -0.39234 -0.38699 -0.38497 -0.37574 -0.37247 -0.37172 -0.36723 -0.36617 -0.36146 -0.35882 -0.35711 -0.33638 -0.33100 -0.32651 -0.32060 -0.31319 -0.31126 -0.30316 -0.29962 -0.29416 -0.29145 -0.29028 -0.28034 -0.27446 -0.27175 -0.25726 -0.24185 -0.23243 -0.23146 -0.22869 -0.21683 -0.19187 -0.15664 -0.11981 -0.08901 -0.04280 -0.03378 -0.02863 0.02120 0.04088 0.07376 0.07483 0.07890 0.08416 0.08762 0.09405 0.09807 0.10239 0.10620 0.11230 0.11318 0.11805 0.12112 0.12319 0.12671 0.12854 0.13405 0.13581 0.14066 0.14572 0.14807 0.15254 0.15834 0.16073 0.16300 0.16969 0.17315 0.17524 0.17975 0.18598 0.18785 0.19405 0.19799 0.20156 0.20840 0.21322 0.21478 0.21947 0.22252 0.22759 0.23069 0.23368 0.23961 0.24309 0.25096 0.25396 0.25649 0.25860 0.27166 0.27671 0.28307 0.28621 0.28902 0.29180 0.29279 0.29513 0.30199 0.30439 0.30890 0.31423 0.31514 0.31787 0.32500 0.32899 0.33501 0.33809 0.34094 0.34605 0.35398 0.35623 0.35790 0.36497 0.37254 0.37275 0.37634 0.38226 0.38595 0.38871 0.39101 0.39228 0.39726 0.40487 0.40602 0.40791 0.41560 0.41980 0.42507 0.43138 0.43703 0.44273 0.44811 0.44964 0.45680 0.46574 0.47283 0.47641 0.48816 0.49689 0.50223 0.50414 0.51627 0.51796 0.52796 0.53663 0.54256 0.54779 0.55267 0.57852 0.58403 0.58523 0.59787 0.60564 0.61138 0.62843 0.63621 0.64068 0.65289 0.65885 0.67587 0.69276 0.70353 0.72909 0.73082 0.74393 0.76017 0.77000 0.80353 0.81510 0.82074 0.82719 0.83088 0.84165 0.85011 0.86515 0.88121 0.89614 0.91013 0.91380 0.92265 0.92889 0.93756 0.94583 0.95196 0.96019 0.96782 0.97808 0.98407 0.99271 0.99642 1.00221 1.01344 1.02671 1.05097 1.06316 1.08960 1.10257 1.10536 1.11178 1.11855 1.12406 1.13118 1.13424 1.14679 1.16018 1.16719 1.17830 1.18188 1.18949 1.20410 1.21921 1.22874 1.23977 1.26240 1.27668 1.30063 1.33712 1.34640 1.36706 1.39351 1.44284 1.47455 1.50776 1.52136 1.53748 1.58343 1.70336 1.81499 22.27692 22.36522 22.37358 22.46481 22.46546 22.51614 22.56127 22.56975 22.57140 22.58377 22.58945 22.59898 22.62247 22.63821 22.64268 22.67283 22.67715 22.68873 22.69329 22.73620 22.78457 31.42668 31.49447 31.54442 31.55155 41.53514 41.58272 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 O O N N N N 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 -0.264839 -0.271353 -0.071980 -0.246927 -0.053596 0.021409 -0.403880 -0.368226 -0.371328 -0.394581 -0.411546 -0.402983 -0.397337 -0.265058 0.112996 -0.076307 0.192632 0.367270 0.173616 -0.360890 -0.355072 -0.067922 -0.362822 -0.245805 -0.242398 -0.311526 -0.243472 0.200994 0.211935 0.213435 0.175890 0.204456 0.197703 0.210814 0.200416 0.203692 0.195926 0.201667 0.196121 0.213949 0.227302 0.238584 0.225741 0.266860 0.245229 0.295822 0.269431 0.225356 0.222959 0.250408 0.227236 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 O O N N N N C C C C C C C C C C C C C C C C C C C C C -0.264839 -0.271353 -0.071980 -0.246927 -0.053596 0.021409 0.009048 0.021099 0.030831 0.016650 -0.011928 -0.005196 0.043915 0.199267 0.112996 -0.076307 0.192632 0.367270 0.173616 -0.094030 -0.109843 0.227900 -0.093391 -0.020450 -0.019439 -0.061118 -0.016236 0.00000 -1.31205889e+00 -1.15674842e-01 9.10023354e-02 3.32842081e+02 -3.76102073e+01 3.77475705e+02 2.59498422e+01 2.16520620e+00 1.63221480e+02 -7.6186 -0.3877 0.0005 0.0006 0.0009 4.9212 14.1151 21.2598 27.8225 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7850 20.9590 27.7619 37.3731 47.7485 59.7844 71.1574 87.3749 100.8975 124.3528 151.7898 157.0897 166.2749 177.6668 194.2047 247.1659 253.1552 277.4376 278.4327 282.3184 318.1383 333.0074 364.3738 380.3890 383.6514 400.0894 425.5646 438.6633 443.9464 469.0379 492.2774 511.2497 516.8536 550.4855 563.9578 578.4904 615.5559 645.8888 662.8234 671.3215 693.0784 703.0902 710.5332 723.8082 756.0189 777.1296 785.1092 802.7742 809.1725 817.6841 827.1360 833.0760 842.9968 854.5055 874.8745 895.0739 910.1195 921.6689 946.7150 954.2173 956.7170 971.8523 982.7192 988.6483 989.6758 992.3778 999.4301 1008.7309 1032.6771 1038.7414 1072.1452 1076.0906 1082.6164 1088.8956 1095.7447 1119.4157 1132.6064 1148.6445 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