Gaussian 09 GINC-KIMIK2023 CBGUSER 000185295 EM64L-G09RevD.01 10-Oct-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 330.2322999999998 0 1 AuxInfo=1/0/N:13,14,11,12,25,26,17,23,24,16,18,10,21,22,9,15,19,20,8,7,5,4,6,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(13,14)(17,18)(25,26)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,25.1,26.1/rA:51O1O1O1NNNCCC3C3CCCCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s8s9;s7;s7;s8;s8;s1s5s9;s5;s16;s6s17;s2s6;s3s6;s19;s20s21;s21;s22;s23;s24s25;s4;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s5;s16;s16;s17;s17;s18;s18;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25366.inp" -scrdir="/scratch/" chk=000185295.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 000185295 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 16 14 14 14 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 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 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 19 20 21 21 22 23 23 24 24 25 25 26 15 19 20 7 8 27 15 16 41 18 19 20 9 11 12 10 13 14 10 15 28 29 30 31 32 33 34 35 36 37 38 39 40 17 42 43 18 44 45 46 47 21 22 22 23 24 25 48 26 49 26 50 51 1.2242 1.2069 1.2014 1.5126 1.5094 1.0197 1.3943 1.479 1.0233 1.4827 1.4353 1.4443 1.5394 1.5314 1.5323 1.5316 1.5363 1.5326 1.337 1.4838 1.0762 1.097 1.0951 1.0959 1.1049 1.094 1.093 1.0957 1.0954 1.0956 1.0963 1.0927 1.0985 1.5374 1.1188 1.1116 1.5326 1.1121 1.1093 1.1149 1.1161 1.5018 1.5032 1.4242 1.3774 1.3772 1.4164 1.091 1.4165 1.091 1.3893 1.0915 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 15 15 16 18 18 19 4 4 4 9 9 11 4 4 4 10 10 13 7 7 10 8 8 9 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 35 35 36 8 8 8 38 38 39 1 1 5 5 5 5 17 17 42 16 16 16 18 18 44 6 6 6 17 17 46 2 2 6 3 3 6 19 19 22 20 20 21 21 21 25 22 22 26 23 23 26 24 24 25 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 16 16 16 17 17 17 17 17 17 18 18 18 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 8 27 27 16 41 41 19 20 20 9 11 12 11 12 12 10 13 14 13 14 14 10 15 15 9 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 5 9 9 17 42 43 42 43 43 18 44 45 44 45 45 17 46 47 46 47 47 6 21 21 6 22 22 22 23 23 21 24 24 25 48 48 26 49 49 26 50 50 25 51 51 109.2288 112.3073 112.5365 120.9025 122.0235 116.5562 123.7055 123.6736 112.5198 103.2189 108.3953 112.369 110.8539 110.3189 111.3964 103.9317 112.4405 108.4282 110.0219 110.7013 111.0959 111.782 119.9831 128.2269 111.2661 120.1721 128.5617 111.0625 111.323 111.0826 108.39 106.6686 108.1369 110.1616 112.2705 112.0986 106.0739 107.4801 108.467 111.7489 111.3161 111.4551 107.2636 107.819 106.9971 111.0126 111.9217 110.6968 108.3301 106.4012 108.2715 120.9923 124.2273 114.7531 112.7992 108.8597 108.361 108.762 110.613 107.2851 114.5906 109.026 108.8835 108.4127 110.0238 105.5085 112.7553 108.1685 107.9901 110.6652 109.5874 107.4998 124.4887 130.4257 105.0845 124.3431 130.9616 104.692 108.766 129.9823 121.2516 108.9169 129.8594 121.2235 117.6558 121.4986 120.8455 117.6663 121.5043 120.8295 121.0957 118.8575 120.0468 121.107 118.8492 120.0438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D142 8 8 8 27 27 27 7 7 7 27 27 27 16 16 41 41 15 15 15 41 41 41 19 19 19 20 20 20 18 18 20 20 18 18 19 19 4 4 11 11 12 12 4 4 4 9 9 9 12 12 12 4 4 4 9 9 9 11 11 11 4 4 13 13 14 14 4 4 4 10 10 10 14 14 14 4 4 4 10 10 10 13 13 13 7 7 15 15 7 7 10 10 5 5 5 42 42 42 43 43 43 16 16 16 44 44 44 45 45 45 2 2 6 6 3 3 6 6 19 19 23 23 19 19 22 22 20 20 21 21 21 21 48 48 22 22 49 49 23 23 50 50 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 9 11 12 9 11 12 10 13 14 10 13 14 1 9 1 9 17 42 43 17 42 43 17 46 47 17 46 47 2 21 2 21 3 22 3 22 10 15 10 15 10 15 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 9 28 9 28 9 28 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 8 28 8 28 1 5 1 5 18 44 45 18 44 45 18 44 45 6 46 47 6 46 47 6 46 47 22 23 22 23 21 24 21 24 20 24 20 24 25 48 25 48 26 49 26 49 26 50 26 50 25 51 25 51 24 51 24 51 -7.3834 -124.9956 111.4581 -132.9649 109.4229 -14.1234 7.3401 -111.6139 125.1508 132.7891 13.8351 -109.4003 -3.8152 178.0087 -175.275 6.5489 -88.7074 32.1081 148.4802 83.201 -155.9835 -39.6114 93.9594 -28.7531 -144.8133 -82.1101 155.1774 39.1171 2.3917 -177.9523 178.8512 -1.4927 -2.7504 177.843 -179.2113 1.3821 4.71 -176.2331 120.5823 -60.3609 -115.5448 63.5121 57.5522 178.4322 -60.9957 -55.0647 65.8154 -173.6125 -178.3188 -57.4388 63.1334 -170.702 -52.7267 69.6655 -56.1151 61.8602 -175.7475 67.4437 -174.5809 -52.1887 -4.4402 175.4848 116.1562 -63.9188 -120.6666 59.2584 59.5817 179.492 -61.134 -55.7429 64.1675 -176.4585 -178.6886 -58.7782 60.5957 61.9539 -176.8657 -55.9808 175.3578 -63.4618 57.4231 -62.0885 59.0919 179.9768 -0.1872 179.8957 -179.1473 0.9357 -46.9556 131.1533 131.9295 -49.9616 -55.4178 66.267 -179.0955 -176.2891 -54.6043 60.0332 66.1279 -172.1872 -57.5498 -60.9483 60.3561 178.7371 177.0323 -61.6633 56.7177 62.1179 -176.5776 -58.1966 -179.3793 0.5849 0.9932 -179.0427 179.9549 -0.19 -0.694 179.1611 -0.1831 179.947 179.849 -0.0209 -179.8947 0.0891 0.0656 -179.9506 -179.8824 0.1258 -0.0427 179.9654 -0.0476 179.9456 179.9684 -0.0384 0.0605 -179.943 -179.9476 0.0489 -0.0156 179.9878 179.9912 -0.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 21321 NPrTT= 108501 LenC2= 17286 LenP2D= 52775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.48D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 301 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00281 0.00298 0.00310 0.00335 0.00348 0.00418 0.00510 0.00668 0.00874 0.00930 0.00975 0.01047 0.01167 0.01316 0.01401 0.01486 0.01618 0.01643 0.01715 0.01767 0.01983 0.02046 0.02063 0.02128 0.02200 0.02225 0.02748 0.03356 0.03936 0.04147 0.04309 0.04498 0.04624 0.04774 0.05256 0.05337 0.05354 0.05467 0.05480 0.05554 0.05590 0.05594 0.05672 0.05721 0.05771 0.06047 0.06661 0.07159 0.08290 0.08570 0.09277 0.09547 0.09665 0.11720 0.12528 0.12929 0.13206 0.13360 0.15161 0.15367 0.15858 0.15895 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16009 0.16026 0.16046 0.16049 0.16285 0.16419 0.17828 0.19236 0.21893 0.21999 0.22167 0.22414 0.22712 0.23970 0.24470 0.24536 0.24854 0.25000 0.25008 0.25015 0.25261 0.26231 0.26836 0.28105 0.28446 0.29009 0.29106 0.29195 0.29255 0.29430 0.30432 0.30729 0.30904 0.31678 0.31803 0.32036 0.32169 0.32358 0.32447 0.32681 0.33216 0.33690 0.33879 0.34003 0.34078 0.34116 0.34143 0.34176 0.34205 0.34246 0.34326 0.34422 0.34492 0.34555 0.34636 0.34650 0.34682 0.34698 0.35380 0.36093 0.36811 0.38874 0.39341 0.40710 0.42571 0.44044 0.44516 0.45699 0.46547 0.47896 0.48918 0.49593 0.55703 0.78876 0.95649 1.02764 RFO step: Lambda=-6.80595067D-07. 1 2 3 0.00138189 0.00000187 0.00000000 0.00000065 0.00000018 0.00000018 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 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 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0.00004 -0.00001 0.00005 2.41653 2.38647 2.36965 2.84341 2.82941 1.94008 2.61674 2.77417 1.93795 2.79031 2.68035 2.70831 2.90232 2.93003 2.94419 2.87587 2.94951 2.93554 2.57342 2.82926 2.07110 2.08527 2.08602 2.08947 2.08357 2.08927 2.09277 2.08717 2.08992 2.09233 2.08938 2.09184 2.08360 2.92927 2.08612 2.08999 2.92145 2.09052 2.09108 2.08705 2.08657 2.82870 2.83158 2.67738 2.65016 2.64982 2.68328 2.06797 2.68361 2.06804 2.67904 2.06945 2.06947 1.96082 1.98686 1.99829 2.12930 2.10709 2.04489 2.17955 2.15484 1.94806 1.76600 1.92403 1.95864 1.95673 1.94086 1.91427 1.76856 1.96790 1.93186 1.93408 1.94630 1.91212 1.93901 2.12546 2.21799 1.96105 2.10960 2.21236 1.92122 1.93264 1.91419 1.91094 1.88377 1.90029 1.92032 1.93584 1.91769 1.89665 1.89806 1.89460 1.93309 1.94328 1.92048 1.89216 1.89497 1.87828 1.91858 1.94719 1.91576 1.89080 1.88558 1.90472 2.12242 2.13510 2.02566 1.97736 1.88232 1.89095 1.89644 1.92653 1.88785 1.99370 1.89582 1.90640 1.87516 1.91540 1.87339 1.98974 1.87037 1.86781 1.92054 1.91408 1.89858 2.18679 2.24471 1.85168 2.17530 2.26416 1.84366 1.89089 2.27116 2.12113 1.89046 2.27330 2.11942 2.05028 2.11014 2.12276 2.05094 2.10948 2.12276 2.11211 2.08789 2.08318 2.11249 2.08787 2.08283 -0.22677 -2.30034 1.84358 -2.53406 1.67555 -0.46371 0.21967 -1.84840 2.28597 2.52127 0.45320 -1.69561 -0.06131 3.08065 -3.13461 0.00735 -1.57364 0.52603 2.56565 1.50197 -2.68154 -0.64193 1.64545 -0.48409 -2.51820 -1.54103 2.61262 0.57851 -0.03727 3.10250 -3.13859 0.00119 0.02299 -3.10724 3.12498 -0.00526 0.14310 -3.03677 2.19298 -0.98689 -1.94002 1.16329 0.97133 3.08681 -1.09878 -0.98165 1.13383 -3.05177 3.13645 -1.03126 1.06633 -3.08991 -0.99083 1.10398 -1.12582 0.97326 3.06806 1.04850 -3.13561 -1.04080 -0.12284 3.03734 1.96943 -1.15358 -2.17871 0.98147 0.99658 3.10344 -1.09874 -0.97199 1.13487 -3.06731 -3.12683 -1.01997 1.06103 1.12407 -3.06118 -0.94761 3.07884 -1.10641 1.00716 -1.05671 1.04123 -3.12839 -0.01372 3.10796 -3.11452 0.00716 -0.26681 2.87442 2.83002 -0.31194 -0.92478 1.16783 -3.07714 -3.01641 -0.92380 1.11442 1.19932 -2.99126 -0.95304 -1.05806 1.04361 3.13143 3.12097 -1.06055 1.02727 1.08943 -3.09209 -1.00427 -3.13983 -0.00013 0.00367 -3.13982 -3.12198 0.01373 0.00746 -3.14001 -0.00688 3.13997 3.13641 0.00008 -3.13978 0.00269 -0.00030 -3.14101 -3.13511 0.00578 -0.00006 3.14084 0.00052 -3.14116 3.14123 -0.00045 0.00028 3.14158 -3.14061 0.00069 -0.00053 3.14136 3.14115 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000032 0.005765 0.001382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.210015e-06 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 19 20 21 21 22 23 23 24 24 25 25 26 15 19 20 7 8 27 15 16 41 18 19 20 9 11 12 10 13 14 10 15 28 29 30 31 32 33 34 35 36 37 38 39 40 17 42 43 18 44 45 46 47 21 22 22 23 24 25 48 26 49 26 50 51 1.2788 1.2629 1.254 1.5048 1.4974 1.0267 1.3847 1.4681 1.0256 1.4765 1.4184 1.4332 1.5358 1.5505 1.558 1.5218 1.5608 1.5534 1.3618 1.4971 1.096 1.1034 1.1039 1.1057 1.1025 1.1056 1.1075 1.1045 1.1059 1.1072 1.1056 1.1069 1.1026 1.5502 1.1039 1.106 1.546 1.1063 1.1065 1.1044 1.1042 1.4969 1.4984 1.4168 1.4024 1.4022 1.4199 1.0943 1.4201 1.0943 1.4177 1.0951 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 7 7 8 15 15 16 18 18 19 4 4 4 9 9 11 4 4 4 10 10 13 7 7 10 8 8 9 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 35 35 36 8 8 8 38 38 39 1 1 5 5 5 5 17 17 42 16 16 16 18 18 44 6 6 6 17 17 46 2 2 6 3 3 6 19 19 22 20 20 21 21 21 25 22 22 26 23 23 26 24 24 25 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 16 16 16 17 17 17 17 17 17 18 18 18 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 8 27 27 16 41 41 19 20 20 9 11 12 11 12 12 10 13 14 13 14 14 10 15 15 9 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 5 9 9 17 42 43 42 43 43 18 44 45 44 45 45 17 46 47 46 47 47 6 21 21 6 22 22 22 23 23 21 24 24 25 48 48 26 49 49 26 50 50 25 51 51 112.3385 113.8174 114.4747 121.9868 120.7294 117.1694 124.8771 123.4586 111.6229 101.1888 110.2442 112.2165 112.1029 111.2001 109.6867 101.3379 112.752 110.6836 110.8239 111.4992 109.5597 111.1053 121.773 127.0805 112.3581 120.8724 126.7593 110.0769 110.7409 109.6714 109.4864 107.9295 108.8792 110.0258 110.9156 109.8834 108.6671 108.7465 108.5524 110.7564 111.3484 110.0413 108.4079 108.5723 107.6128 109.9239 111.5651 109.766 108.3364 108.0357 109.133 121.6115 122.3297 116.0581 113.2932 107.8538 108.3361 108.6561 110.3877 108.1657 114.2227 108.6171 109.2334 107.4417 109.7476 107.3406 113.9928 107.1653 107.0153 110.0392 109.6795 108.7818 125.2997 128.6133 106.0869 124.642 129.7247 105.6288 108.343 130.1245 121.5324 108.3169 130.2481 121.4342 117.4708 120.9055 121.6236 117.5089 120.8667 121.6244 121.0162 119.6247 119.3591 121.0375 119.624 119.3385 -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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 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 8 8 8 27 27 27 7 7 7 27 27 27 16 16 41 41 15 15 15 41 41 41 19 19 19 20 20 20 18 18 20 20 18 18 19 19 4 4 11 11 12 12 4 4 4 9 9 9 12 12 12 4 4 4 9 9 9 11 11 11 4 4 13 13 14 14 4 4 4 10 10 10 14 14 14 4 4 4 10 10 10 13 13 13 7 7 15 15 7 7 10 10 5 5 5 42 42 42 43 43 43 16 16 16 44 44 44 45 45 45 2 2 6 6 3 3 6 6 19 19 23 23 19 19 22 22 20 20 21 21 21 21 48 48 22 22 49 49 23 23 50 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 9 11 12 9 11 12 10 13 14 10 13 14 1 9 1 9 17 42 43 17 42 43 17 46 47 17 46 47 2 21 2 21 3 22 3 22 10 15 10 15 10 15 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 9 28 9 28 9 28 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 8 28 8 28 1 5 1 5 18 44 45 18 44 45 18 44 45 6 46 47 6 46 47 6 46 47 22 23 22 23 21 24 21 24 20 24 20 24 25 48 25 48 26 49 26 49 26 50 26 50 25 51 25 51 24 51 24 -12.9474 -131.7483 105.6715 -145.0906 96.1086 -26.4716 12.5619 -105.9443 130.9366 144.3775 25.8713 -97.2478 -3.7075 176.5832 -179.7085 0.5822 -89.9624 30.3403 147.2001 86.1739 -153.5233 -36.6635 94.2389 -27.7689 -144.3157 -88.2988 149.6933 33.1466 -2.1394 177.7673 -179.8621 0.0446 1.2671 -178.0274 179.0278 -0.2668 8.149 -174.0298 125.603 -56.5759 -111.2004 66.6208 55.6728 176.8833 -62.9302 -56.228 64.9824 -174.831 179.7268 -59.0627 61.1239 -177.0545 -56.79 63.2383 -64.5201 55.7444 175.7727 60.0503 -179.6853 -59.6569 -7.0494 174.0406 112.8361 -66.0739 -124.8345 56.2555 57.148 177.859 -62.9059 -55.6565 65.0545 -175.7105 -179.1091 -58.398 60.837 64.4205 -175.3765 -54.2774 176.418 -63.379 57.7201 -60.5281 59.6749 -179.226 -0.7458 178.0864 -178.4239 0.4084 -15.1992 164.5078 162.2527 -18.0403 -53.0227 66.8699 -176.3459 -172.8684 -52.9758 63.8083 68.6727 -171.4346 -54.6505 -60.6174 59.7937 179.4254 178.8332 -60.7558 58.8759 62.4276 -177.1614 -57.5297 -179.8855 0.0073 0.212 -179.8952 -178.85 0.826 0.3954 -179.9286 -0.3755 179.9144 179.7207 0.0105 -179.9044 0.1538 -0.0238 -179.9656 -179.6448 0.3197 -0.0053 179.9592 0.0329 -179.9715 179.9742 -0.0301 0.0145 180.0007 -179.9497 0.0365 -0.0291 179.9847 179.9752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 330.2322999999998 AuxInfo=1/0/N:13,14,11,12,25,26,17,23,24,16,18,10,21,22,9,15,19,20,8,7,5,4,6,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(13,14)(17,18)(25,26)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,25.1,26.1/rA:51O1O1O1NNNCCC3C3CCCCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s8s9;s7;s7;s8;s8;s1s5s9;s5;s16;s6s17;s2s6;s3s6;s19;s20s21;s21;s22;s23;s24s25;s4;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s5;s16;s16;s17;s17;s18;s18;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4035092 0.0909801 0.0831212 -13.96149 -10.03928 -10.03577 -9.98995 -9.95017 -9.94813 -9.94733 -9.94287 -9.94242 -9.94082 -9.94044 -9.93247 -9.93112 -9.92947 -9.90419 -9.90177 -9.89759 -9.87910 -9.86679 -9.86196 -9.86074 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-0.00088 0.01349 0.02941 -0.06065 -0.05922 -0.17581 0.03798 0.13759 0.25065 0.27901 0.03742 -0.40821 0.14744 0.01032 -0.41527 0.57884 0.07379 0.17452 0.21219 -0.03763 0.33741 -0.08443 -0.26577 0.03552 -0.61025 -0.05641 -0.02974 -0.01456 0.16610 -0.02926 -0.15337 -0.35562 0.11078 0.03223 -0.00254 0.02314 0.79199 -0.26044 0.05564 -0.01529 -0.00736 -0.01963 0.01316 0.00802 0.01852 -0.00037 0.01126 0.00210 0.00233 0.00099 0.00820 -0.00739 0.00149 0.00028 0.00023 0.00017 0.00022 0.00124 -0.00276 0.00223 -0.00016 -0.00021 0.01280 -0.00091 0.00324 0.00089 -0.00011 -0.00151 0.00175 0.00025 0.00007 -0.00031 0.00001 0.00011 0.00000 0.00000 -0.00008 0.00195 0.00004 0.00001 -0.00173 -0.00045 -0.00091 0.00138 0.00192 0.00050 0.00004 0.00004 -0.00001 0.00006 -0.00001 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.01109 0.00874 -0.00051 -0.00196 -0.00031 -0.00067 0.00140 -0.00373 0.00483 0.00118 -0.00237 0.00362 -0.00340 0.00290 0.00154 0.00024 0.00052 0.00245 -0.00362 0.00066 -0.00682 -0.01409 0.00528 -0.00677 0.00375 0.02275 0.02780 -0.01975 0.03081 0.07483 0.03831 -0.01736 -0.01162 -0.05199 -0.07621 0.01114 -0.00116 0.00206 -0.01505 -0.00357 -0.00454 0.00513 -0.00475 -0.01322 0.15448 0.03034 -0.04722 0.07695 0.02694 0.00695 0.00187 -0.01169 0.00061 -0.00110 0.01451 0.00038 0.00104 -0.00002 0.00024 0.00014 0.00097 0.00011 0.01265 0.00091 0.02361 0.00002 0.00111 -0.00106 -0.00030 -0.00085 0.00140 0.00038 -0.00043 -0.00761 0.00048 -0.07970 0.63618 0.05445 0.44295 -0.26354 0.05872 0.21413 -0.17382 0.12234 0.16886 0.30161 0.00892 0.14815 0.19131 -0.16768 -0.06715 0.05113 -0.06833 -0.01065 0.00365 0.00980 -0.08078 0.07632 -0.08977 -0.11773 -0.07457 0.01604 -0.78559 0.03814 -0.57469 0.15670 -0.33283 -0.22846 0.18730 0.11571 0.00705 0.24821 0.05804 -0.01877 0.05090 -0.03204 0.03775 -0.11558 -0.41444 0.46401 0.11871 -0.30206 -0.12578 0.21261 0.15747 -0.08745 0.07935 -0.12780 0.12010 0.01278 -0.13245 0.40622 -0.51894 -0.81789 -0.40896 -0.34238 -0.23467 0.01421 -0.63346 0.65181 -2.42040 0.63208 -0.00539 -0.28624 -0.00592 0.47189 -0.51081 0.25528 -0.06978 0.01493 0.20255 -0.01120 -0.08276 0.13813 -0.23504 1.25572 -0.55702 -0.02186 0.00556 0.39457 0.21109 0.36924 -0.21513 -0.08815 -0.82357 0.15585 1.11103 -0.05867 -0.09359 0.37347 -0.34875 -0.05344 -0.29218 0.34422 1.39064 0.15936 -0.53334 -0.56457 -0.59892 0.18771 -1.19351 -1.72377 0.18011 0.10276 -0.27984 -2.00264 -0.64985 -0.25784 -0.75742 0.74140 0.05795 -0.10354 0.51527 -0.29023 -0.58749 0.26398 -0.24360 0.14092 -0.10967 0.00729 -0.13606 -0.25086 -0.26580 0.14912 -0.19409 -0.19318 0.36043 -0.73151 -0.79894 0.02340 -0.12699 0.03456 -0.24360 0.15417 -0.19300 -0.16089 -0.19758 0.20085 0.10530 0.33973 -0.39720 -0.45544 -0.35131 -0.48698 -0.26200 0.78871 -0.23728 -0.03437 1.38862 -2.03662 -0.41828 -0.62844 -0.38922 0.63519 -0.88478 0.45570 0.94213 -0.05303 2.40457 0.18511 0.05105 -0.09474 -0.47007 0.04189 0.65648 1.38754 -0.45506 -0.11026 -0.01228 -0.12606 -2.50826 0.77747 -0.03712 0.09693 0.00451 0.08762 -0.13830 -0.03790 -0.04551 0.00106 -0.05944 -0.01388 -0.08470 -0.02206 -0.09956 0.03820 -0.01929 -0.00587 -0.00464 0.00004 -0.00082 -0.02312 0.04685 -0.04102 0.00280 0.00250 -0.02758 0.00137 -0.00439 -0.00096 0.00043 0.01236 -0.01989 -0.00191 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 H 1S 2S 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 4.3887 -3.2801 -0.0641 5.4794 -134.3570 -162.9920 -151.3565 -6.6478 16.8815 0.0498 15.2115 -13.4235 -1.7880 -6.6478 16.8815 0.0498 190.3291 -30.4891 -4.2268 57.8153 -86.2488 42.6052 23.2523 -3.7175 14.4183 -18.3831 -12204.3126 -2570.2944 -1227.5663 -451.7872 244.0870 -219.0164 6.7363 -272.3193 23.1911 -2865.7375 -2530.6754 -598.2028 10.7385 50.9007 -104.6267 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 0 330.2322999999998 AuxInfo=1/0/N:13,14,11,12,25,26,17,23,24,16,18,10,21,22,9,15,19,20,8,7,5,4,6,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(13,14)(17,18)(25,26)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,25.1,26.1/rA:51O1O1O1NNNCCC3C3CCCCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s8s9;s7;s7;s8;s8;s1s5s9;s5;s16;s6s17;s2s6;s3s6;s19;s20s21;s21;s22;s23;s24s25;s4;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s5;s16;s16;s17;s17;s18;s18;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3928218 0.0928783 0.0820241 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= 297 297 297 297 297 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 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= 21321 NPrTT= 108501 LenC2= 17280 LenP2D= 52695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.81D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 297 297 297 297 297 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1164.96897724943 -1165.06056720276 -0.091589953338 -1165.08630080914 -0.025733606373 -1163.28313843087 1.803162378270 -1163.80369224371 -0.520553812840 -1165.41847012350 -1.614777879793 -1163.97682898991 1.441641133587 -1165.42252406826 -1.445695078348 -1165.54081048194 -0.118286413682 -1165.56232786790 -0.021517385954 -1165.56498472858 -0.002656860682 -1165.56528133616 -0.000296607582 -1165.56538695430 -0.000105618138 -1165.56540363709 -0.000016682789 -1165.56540719921 -0.000003562126 -1165.56561149716 -0.000204297951 -1165.56561888288 -0.000007385715 -1165.56561531439 0.000003568484 -1165.56561976952 -0.000004455129 -1165.56561993622 -0.000000166692 -1165.56561994427 -0.000000008057 -1165.56561994450 -0.000000000226 -1165.56561994459 -0.000000000090 -1165.56561994458 0.000000000010 -1165.56561994 24 1.160826578810e+03 -7.329815734213e+03 2.696848315555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 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. 1.72665244e+00 -1.29049772e+00 -2.52024538e-02 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 8 7 7 7 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 -0.023761169 0.066611880 0.007195748 -0.067445536 -0.039369612 0.007462309 0.029243810 0.066790577 -0.029595809 0.015466261 0.005708831 -0.004878403 0.005391661 0.005136221 0.000175628 -0.002218550 -0.001206246 0.001034027 -0.001635710 -0.006073640 -0.003406716 0.000357618 0.000532382 0.004179144 -0.008876593 0.006153206 0.013019667 -0.013932650 -0.016293435 -0.001002618 0.003043041 0.001389952 0.006657341 0.001221448 0.013839948 0.002947827 -0.002151137 -0.000156270 -0.004311424 0.002705602 -0.005902973 0.002903792 0.033484591 -0.056210764 -0.004039168 -0.004942739 0.000089695 0.008177821 -0.001940135 0.012515633 -0.001657692 0.004691203 -0.003875062 -0.009662793 0.067403176 0.044132229 -0.011297580 -0.034222102 -0.067400574 0.027252193 -0.003945371 0.017169071 -0.010611841 -0.019671575 -0.000207592 -0.004393579 0.000703442 -0.013977283 0.007987525 0.015629998 0.002281087 0.002533033 -0.007632863 -0.014933241 0.006328595 0.014830742 0.009813007 -0.001827160 -0.007390296 0.001328169 -0.002165409 0.010630549 0.000246797 -0.007316650 0.003103630 -0.003578813 -0.001228225 0.002862185 0.006520834 0.003481543 -0.006233839 -0.000012994 0.000871204 -0.000150465 -0.001027379 0.000894400 -0.001066337 -0.002139119 -0.007836459 -0.007878295 -0.003296938 0.005024300 -0.001193748 0.006442293 0.000313112 0.004567337 -0.002760867 -0.004928224 -0.006010040 -0.005109798 0.001262622 -0.005844124 -0.002516543 -0.001200497 0.005838747 -0.003723515 -0.007209911 0.001801226 0.001969774 0.002716854 -0.002699468 -0.003427048 0.000979415 0.001740369 -0.007991850 -0.005015247 -0.002518687 0.000702383 -0.002078159 0.001027432 -0.003323720 0.001364276 0.000603588 -0.001973999 -0.000403114 0.005257555 0.002654892 0.003441734 -0.000999703 -0.003576860 0.006085362 -0.002097764 -0.001416144 0.000284300 0.001030469 0.002157992 -0.000932089 0.001600622 -0.001690517 0.001315582 0.002222593 -0.001014056 0.001109414 0.067445536 0.016118867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1165.58674826266 -1165.58684951063 -0.000101247968 -1165.58684706237 0.000002448255 -1165.58685470293 -0.000007640552 -1165.58685826625 -0.000003563324 -1165.58684208442 0.000016181826 -1165.58686212350 -0.000020039072 -1165.58686279608 -0.000000672579 -1165.58686280810 -0.000000012028 -1165.58686280832 -0.000000000214 -1165.58686280844 -0.000000000121 -1165.58686280851 -0.000000000075 -1165.58686281 12 1.159828947878e+03 -7.308376388657e+03 2.686719456621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 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. (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 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 -18.788894 -18.785283 -18.718693 -14.072207 -14.009510 -13.961625 -10.045668 -10.041539 -9.990069 -9.955222 -9.954515 -9.952248 -9.950218 -9.949823 -9.948262 -9.947972 -9.937447 -9.931071 -9.930236 -9.906858 -9.906262 -9.902781 -9.883204 -9.872705 -9.865903 -9.857307 -1.002705 -0.985245 -0.929486 -0.901853 -0.833296 -0.830390 -0.821843 -0.753731 -0.722015 -0.713760 -0.709550 -0.694928 -0.652871 -0.641089 -0.633393 -0.611363 -0.603245 -0.596318 -0.575832 -0.573677 -0.549071 -0.528651 -0.517706 -0.505568 -0.491332 -0.486600 -0.468232 -0.450141 -0.446064 -0.443679 -0.429590 -0.425280 -0.418836 -0.410925 -0.400975 -0.398216 -0.390211 -0.386199 -0.385697 -0.378200 -0.373059 -0.367489 -0.362666 -0.359317 -0.356597 -0.353408 -0.346229 -0.343621 -0.339561 -0.336908 -0.330984 -0.324107 -0.320355 -0.315587 -0.309581 -0.301292 -0.293935 -0.287455 -0.280741 -0.275454 -0.272450 -0.268505 -0.261999 -0.252385 -0.241583 -0.219923 -0.203486 -0.190552 -0.153223 -0.138240 -0.090789 -0.059010 -0.035291 -0.001197 0.043413 0.063443 0.074863 0.076548 0.084879 0.088491 0.093129 0.098634 0.102498 0.106486 0.111503 0.113165 0.113875 0.119374 0.121902 0.125268 0.127371 0.134844 0.139160 0.142213 0.147854 0.149371 0.152201 0.157636 0.163631 0.166688 0.169940 0.173678 0.177464 0.180690 0.180950 0.187826 0.191769 0.200428 0.205235 0.206378 0.209754 0.211881 0.212717 0.214206 0.219148 0.224444 0.227674 0.235201 0.236618 0.241660 0.244524 0.252094 0.252735 0.258315 0.262925 0.269466 0.274780 0.277183 0.281126 0.289077 0.297627 0.299321 0.303632 0.304673 0.311086 0.318964 0.324441 0.326541 0.331789 0.335424 0.339106 0.340695 0.344834 0.348799 0.351926 0.355902 0.360372 0.366345 0.376205 0.377388 0.380368 0.387135 0.396822 0.401548 0.405030 0.406644 0.411938 0.416918 0.419144 0.422756 0.426658 0.433554 0.437609 0.445514 0.460696 0.472110 0.473922 0.480311 0.482669 0.496877 0.501591 0.515405 0.516462 0.524067 0.526971 0.545301 0.552890 0.565377 0.572304 0.584582 0.588696 0.595667 0.609971 0.615173 0.626959 0.646619 0.653155 0.657461 0.680597 0.694392 0.702532 0.704290 0.734335 0.740042 0.745352 0.764017 0.769868 0.776934 0.787371 0.800622 0.818765 0.832534 0.848965 0.862442 0.871865 0.874687 0.889526 0.900536 0.918460 0.933802 0.939809 0.947243 0.952379 0.962863 0.975251 0.984938 0.987821 0.994465 1.006144 1.017633 1.027643 1.047047 1.056295 1.067432 1.084446 1.089787 1.102781 1.113411 1.118088 1.125877 1.128879 1.134340 1.143808 1.146835 1.148755 1.156417 1.175086 1.180413 1.189497 1.203898 1.206898 1.222298 1.230613 1.257226 1.259664 1.280709 1.298534 1.317939 1.341819 1.378894 1.424640 1.431974 1.478147 1.544436 1.599136 1.667718 1.739671 1.754461 22.233587 22.382726 22.453435 22.491993 22.532615 22.546595 22.547875 22.553396 22.592899 22.608843 22.624374 22.638654 22.641915 22.653308 22.657781 22.659262 22.675820 22.708483 22.756248 22.764590 31.478831 31.531910 31.569528 41.518196 41.546207 41.593437 29.116836 29.116920 29.117582 22.044305 22.044743 22.047977 15.955724 15.955606 15.956734 15.951189 15.951062 15.958349 15.954713 15.954827 15.956214 15.956214 15.961038 15.958744 15.960829 15.957410 15.952947 15.953516 15.956354 15.956172 15.955959 15.955835 2.391329 2.661038 2.426719 2.180028 1.797762 1.842252 1.601904 1.532567 1.670612 1.557583 1.490121 1.704763 1.590035 1.463095 1.960898 1.342283 1.564510 1.350178 1.572970 1.599339 1.482493 1.335513 1.499663 1.348799 1.433079 1.514761 1.305207 1.676421 1.275219 1.372869 1.299125 1.298727 1.509921 1.494469 1.782192 1.487084 2.000231 1.146685 1.194316 1.165108 1.657921 1.283029 1.138560 1.469738 1.159908 1.243679 1.491721 1.373670 1.524351 1.142997 1.126308 1.182082 1.551252 1.301576 1.243903 1.246434 1.311069 1.368803 1.257621 1.412418 1.674787 1.260036 2.298361 1.704815 2.442183 1.465968 1.925931 2.359617 1.766067 1.931379 1.552282 1.747774 1.727066 2.168346 1.900472 1.510927 1.496261 1.169402 1.807659 1.590161 1.219428 1.339852 1.404818 1.227247 1.469569 1.240966 1.269286 1.292116 1.229020 1.447921 1.239952 1.190982 1.502800 1.224017 1.299309 1.292320 1.360904 1.125269 1.357361 1.263080 1.457219 1.756963 1.151927 1.265076 1.300608 1.613403 1.171281 1.277795 1.776069 1.448845 1.327091 1.255708 1.403246 1.201300 1.162978 1.186932 1.415447 1.840397 1.266420 1.437068 1.960151 1.292219 1.501354 1.642271 1.788115 1.358666 1.449509 1.420699 1.528029 1.650751 1.327560 1.541631 1.616788 1.387493 2.226671 1.362118 1.452936 1.711844 1.725863 1.993395 1.524825 1.845231 2.207211 1.876906 2.168391 1.999996 1.304856 1.614122 2.021609 2.063048 1.724209 2.102247 2.264678 2.137462 2.026377 2.548734 2.041491 2.288603 2.259325 2.421271 2.241164 2.404437 2.106975 1.708448 2.046254 2.016079 1.966060 2.072361 2.029145 2.127197 2.194807 2.474144 2.176099 2.456169 2.078373 2.237120 2.955466 1.900111 1.876141 3.113202 2.326223 2.222655 2.257995 2.045092 2.080137 1.994906 2.349603 2.453442 2.252451 2.202846 2.661564 2.237732 2.382179 2.335241 2.307180 2.368473 2.498938 2.432439 2.453564 2.614410 2.636509 2.756750 2.788740 2.768995 2.900188 2.905577 2.906805 2.888086 2.840105 2.884913 2.870037 2.748105 2.957222 3.023133 2.796905 3.046781 2.960067 2.973067 2.978403 2.916613 2.901459 2.755137 2.843371 2.824015 2.735148 2.774227 2.780509 2.631700 2.829591 2.718929 2.713325 2.654824 2.805561 2.736514 2.725454 2.746182 2.781819 2.871505 2.651013 2.853710 2.722840 2.887065 2.838317 2.843538 2.680040 2.892359 3.048758 2.976450 2.743485 3.414441 2.999052 3.034237 3.737618 3.605185 3.911579 5.162718 5.213157 5.187974 57.410729 57.412443 57.406373 57.412276 57.410763 57.404264 57.412640 57.397282 57.399082 57.400406 57.393752 57.390696 57.385833 57.394737 57.389605 57.384138 57.399022 57.396460 57.386265 57.396323 80.075165 80.072115 80.071513 105.842869 105.841410 105.842975 1.159828947878D+03 PT11573S 2017-10-10T21:22:36.000+02:00 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 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 H 1S|2S|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 1.13241 0.85927 0.96637 0.84535 1.29019 1.07988 1.04925 0.42603 0.21576 0.37826 1.13240 0.85924 0.96902 0.84128 1.12397 1.19711 1.09936 0.23237 0.36089 0.37661 1.13245 0.85919 0.97606 0.83256 1.28190 1.07811 1.04874 0.38748 0.22912 0.32689 1.15943 0.83083 0.83349 0.81811 0.92621 1.03837 1.05983 0.14422 0.28187 0.29910 1.15920 0.83109 0.82454 0.73071 0.95757 0.99145 1.15303 0.09724 0.18330 0.47456 1.15929 0.83092 0.82622 0.72720 0.97314 1.00196 1.08396 0.11856 0.16357 0.35952 1.17444 0.81389 0.73624 0.52521 0.84564 0.81176 0.88156 0.05054 -0.00193 0.03195 1.17444 0.81398 0.73947 0.47315 0.83168 0.88437 0.82483 0.03374 0.00851 -0.02281 1.17437 0.81380 0.75695 0.38925 0.87826 0.86564 0.86088 -0.02395 0.02190 0.02471 1.17441 0.81389 0.75050 0.55701 0.88541 0.85429 0.86683 0.23614 0.10714 0.21555 1.17424 0.81420 0.72932 0.67710 0.92586 0.92946 0.86445 0.24203 0.23061 0.12852 1.17421 0.81423 0.72513 0.69840 0.90230 0.90644 0.92128 0.20220 0.19503 0.23113 1.17424 0.81423 0.72792 0.68876 0.90918 0.92890 0.88398 0.22236 0.24479 0.15724 1.17426 0.81421 0.73055 0.67077 0.91966 0.86974 0.92594 0.21932 0.13946 0.23705 1.17445 0.81387 0.78885 0.25713 0.87265 0.89673 0.75822 0.06779 0.08039 0.17909 1.17431 0.81428 0.72959 0.63617 0.85615 0.87364 0.90189 0.13067 0.15529 0.13243 1.17429 0.81423 0.72777 0.60887 0.91485 0.88056 0.87107 0.15943 0.13757 0.08728 1.17432 0.81426 0.73236 0.64187 0.84270 0.89227 0.89826 0.12950 0.12219 0.14105 1.17449 0.81383 0.79423 0.20999 0.91234 0.82412 0.77608 0.08409 0.15960 0.15687 1.17449 0.81385 0.79342 0.21025 0.85260 0.87023 0.79065 0.16681 0.09402 0.14638 1.17430 0.81375 0.75163 0.48259 0.89004 0.91002 0.83115 -0.09535 -0.09189 0.14373 1.17430 0.81375 0.75166 0.48545 0.93634 0.87461 0.81906 -0.12387 -0.06076 0.15168 1.17436 0.81400 0.75501 0.55380 0.92993 0.90521 0.79074 0.12551 0.14599 0.17159 1.17436 0.81400 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0.81402 0.75576 0.56085 0.93360 0.91585 0.75835 0.11304 0.12983 0.19837 1.17439 0.81402 0.75587 0.56202 0.93001 0.91895 0.75874 0.09404 0.14291 0.20020 1.17444 0.81415 0.75980 0.52545 0.91037 0.92034 0.76333 -0.02303 0.13765 0.22621 1.17444 0.81415 0.75992 0.52581 0.94707 0.88814 0.75850 0.14516 -0.01062 0.20570 0.50544 0.24152 0.51377 0.22547 0.51043 0.26739 0.50772 0.25582 0.51128 0.28516 0.50562 0.22558 0.51159 0.27821 0.51100 0.28650 0.51067 0.26033 0.51027 0.27723 0.51027 0.27547 0.51069 0.27680 0.51062 0.29870 0.50957 0.25329 0.48399 0.14224 0.50796 0.22885 0.51607 0.26551 0.50971 0.24674 0.51149 0.25607 0.50976 0.23695 0.50953 0.24354 0.51060 0.21751 0.51046 0.21765 0.51383 0.24410 0.51381 0.24416 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 O N N N 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 -0.290437 -0.244549 -0.188554 -0.406491 -0.402369 -0.212744 0.151315 0.225522 0.225625 -0.410208 -0.706483 -0.738010 -0.722908 -0.690931 0.123697 -0.405984 -0.372616 -0.386432 0.100616 0.085107 0.191272 0.184730 -0.354078 -0.351140 -0.208720 -0.208283 0.253041 0.260761 0.222181 0.236461 0.203560 0.268803 0.210201 0.202497 0.229005 0.212502 0.214259 0.212507 0.190687 0.237140 0.373766 0.263189 0.218413 0.243542 0.232446 0.253294 0.246926 0.271882 0.271890 0.242072 0.242026 0.00000 2.09132198e+00 -1.56774252e+00 -4.89640977e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3156 -3.9848 -1.2445 6.7589 -135.4549 -160.2818 -156.6301 -8.2431 16.8072 -0.9670 15.3340 -9.4929 -5.8412 -8.2431 16.8072 -0.9670 237.2890 -42.3194 -7.9775 57.6009 -108.8098 -6.6185 23.0786 0.6500 3.0079 -3.5869 -12108.9011 -2848.9046 -1000.0130 -492.1604 517.4980 -187.4715 -102.2898 103.7123 -85.2996 -2849.6648 -2598.5213 -642.0937 -6.8534 186.6475 -24.6335 0 -1165.5868628 7.423E-9 5.826E-5 11.4004837,-7.0577199,-4.3427638,-6.1285596,12.4957643,-0.7189457 C01 [X(C20H25N3O3)] 2.091322 -1.5677425 -0.489641 @ 0.000063123 0.000031326 -0.000157699 0.000037159 0.000025814 -0.000002481 -0.000032021 0.000014499 0.000048128 0.000115365 0.000031262 -0.000039943 0.000085458 0.000097793 -0.000148917 -0.000050666 0.000065387 0.000029403 0.000009062 -0.000035311 -0.000076628 -0.000003167 -0.000035657 0.000083065 -0.000025859 0.000001303 -0.000109061 -0.000140779 0.000056193 -0.000036634 -0.000004579 -0.000013984 -0.000012719 -0.000012971 -0.000031526 0.000065226 0.000002256 0.000027857 0.000076795 -0.000010458 -0.000001160 -0.000014241 -0.000063750 -0.000097639 0.000450106 -0.000049021 0.000008927 0.000034347 -0.000072132 -0.000041552 -0.000028534 -0.000011115 0.000032291 0.000000316 0.000060203 -0.000020654 -0.000055738 -0.000014342 -0.000119164 -0.000129827 0.000043883 0.000040126 0.000016700 -0.000027384 -0.000029759 0.000079285 0.000010357 0.000031349 -0.000021807 -0.000033578 0.000001875 0.000000255 0.000003109 -0.000027529 0.000014658 0.000035618 0.000006085 0.000001248 -0.000048470 -0.000012379 -0.000023222 0.000068933 0.000004329 -0.000017512 0.000022410 -0.000058803 0.000012794 0.000000093 0.000033848 -0.000027781 -0.000059981 0.000018029 0.000001301 0.000020836 0.000049403 0.000011665 0.000016960 -0.000033635 -0.000077998 -0.000018779 -0.000037038 0.000027170 -0.000021315 0.000065069 -0.000027165 0.000058056 -0.000035480 -0.000003615 -0.000033822 -0.000026454 0.000019984 -0.000050526 -0.000051349 -0.000019884 0.000040666 -0.000024624 -0.000028200 0.000009429 0.000022839 0.000049614 -0.000005954 0.000059065 0.000004265 0.000021176 -0.000053717 -0.000047352 0.000003211 0.000009824 0.000005472 0.000018933 -0.000001973 0.000005790 0.000022514 0.000022090 -0.000005716 0.000031043 0.000024270 0.000020181 -0.000017412 -0.000011217 0.000039430 -0.000022469 -0.000017208 0.000011058 0.000016586 0.000032287 -0.000004898 0.000002482 -0.000004312 0.000007582 0.000011628 0.000008985 0.000001737 330.2322999999998 AuxInfo=1/0/N:13,14,11,12,25,26,17,23,24,16,18,10,21,22,9,15,19,20,8,7,5,4,6,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(13,14)(17,18)(25,26)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,25.1,26.1/rA:51O1O1O1NNNCCC3C3CCCCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s8s9;s7;s7;s8;s8;s1s5s9;s5;s16;s6s17;s2s6;s3s6;s19;s20s21;s21;s22;s23;s24s25;s4;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s5;s16;s16;s17;s17;s18;s18;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000185295 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H25N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.2322999999998 0 1 AuxInfo=1/0/N:13,14,11,12,25,26,17,23,24,16,18,10,21,22,9,15,19,20,8,7,5,4,6,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(13,14)(17,18)(25,26)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,25.1,26.1/rA:51O1O1O1NNNCCC3C3CCCCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s8s9;s7;s7;s8;s8;s1s5s9;s5;s16;s6s17;s2s6;s3s6;s19;s20s21;s21;s22;s23;s24s25;s4;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s5;s16;s16;s17;s17;s18;s18;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11139.inp" -scrdir="/scratch/" chk=000185295-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 000185295 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 16 14 14 14 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 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 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 (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| 0.000409 0.000072 0.066921 0.024199 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.237189e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2296.2411268867 310 724 310 95 95 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 C20H25N3O3 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 0 330.2322999999998 AuxInfo=1/0/N:13,14,11,12,25,26,17,23,24,16,18,10,21,22,9,15,19,20,8,7,5,4,6,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(13,14)(17,18)(25,26)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,25.1,26.1/rA:51O1O1O1NNNCCC3C3CCCCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s8s9;s7;s7;s8;s8;s1s5s9;s5;s16;s6s17;s2s6;s3s6;s19;s20s21;s21;s22;s23;s24s25;s4;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s5;s16;s16;s17;s17;s18;s18;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3928218 0.0928783 0.0820241 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= 21321 NPrTT= 108501 LenC2= 17280 LenP2D= 52695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.81D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 297 297 297 297 297 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1164.99396859751 -1164.94256183898 0.051406758538 -1163.35446843181 1.588093407167 -1165.24299472918 -1.888526297372 -1165.39360467429 -0.150609945105 -1165.33909678207 0.054507892218 -1165.53187881665 -0.192782034580 -1165.58348342063 -0.051604603983 -1165.58592511540 -0.002441694774 -1165.58657600237 -0.000650886961 -1165.58657985369 -0.000003851321 -1165.58660605135 -0.000026197661 -1165.58661481199 -0.000008760645 -1165.58662132438 -0.000006512390 -1165.58683435998 -0.000213035600 -1165.58684189601 -0.000007536024 -1165.58683572562 0.000006170391 -1165.58684309595 -0.000007370340 -1165.58684339764 -0.000000301683 -1165.58684340307 -0.000000005436 -1165.58684340361 -0.000000000540 -1165.58684340380 -0.000000000188 -1165.58684340389 -0.000000000085 -1165.58684340 23 1.159829083080e+03 -7.308376519322e+03 2.686719465952e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311188 IEndB= 311188 NGot= 939524096 MDV= 939325959 LenX= 939325959 LenY= 939229418 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= 939523272 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= 680000000 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= 2.04D-14 1.00D-09 XBig12= 5.87D+02 1.18D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 3.21D+02 4.40D+00. 153 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 7.60D-01 8.94D-02. 153 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 3.78D-04 1.78D-03. 96 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 6.32D-08 2.50D-05. 6 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 6.23D-12 2.20D-07. 2 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 2.35D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 716 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.050 10.010 263.034 -9.170 -13.884 170.655 539.377 -8.691 555.336 -0.761 -51.543 292.927 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8715.600S 2017-10-10T21:59:17.000+02:00 -18.78889 -18.78529 -18.71870 -14.07223 -14.00953 -13.96161 -10.04567 -10.04154 -9.99008 -9.95521 -9.95450 -9.95225 -9.95021 -9.94981 -9.94826 -9.94797 -9.93744 -9.93107 -9.93023 -9.90685 -9.90626 -9.90278 -9.88319 -9.87270 -9.86591 -9.85731 -1.00271 -0.98525 -0.92949 -0.90186 -0.83329 -0.83039 -0.82184 -0.75373 -0.72201 -0.71376 -0.70955 -0.69493 -0.65287 -0.64109 -0.63339 -0.61136 -0.60324 -0.59632 -0.57583 -0.57368 -0.54907 -0.52865 -0.51771 -0.50557 -0.49133 -0.48660 -0.46824 -0.45014 -0.44607 -0.44368 -0.42959 -0.42528 -0.41884 -0.41092 -0.40098 -0.39821 -0.39021 -0.38619 -0.38569 -0.37820 -0.37306 -0.36749 -0.36267 -0.35932 -0.35659 -0.35341 -0.34623 -0.34362 -0.33956 -0.33691 -0.33098 -0.32411 -0.32036 -0.31559 -0.30958 -0.30129 -0.29393 -0.28745 -0.28074 -0.27546 -0.27245 -0.26850 -0.26200 -0.25239 -0.24159 -0.21993 -0.20349 -0.19056 -0.15321 -0.13824 -0.09079 -0.05901 -0.03529 -0.00120 0.04341 0.06344 0.07488 0.07655 0.08488 0.08850 0.09313 0.09864 0.10250 0.10649 0.11151 0.11317 0.11388 0.11938 0.12190 0.12527 0.12737 0.13485 0.13917 0.14221 0.14786 0.14938 0.15220 0.15764 0.16363 0.16669 0.16994 0.17368 0.17747 0.18070 0.18095 0.18783 0.19177 0.20043 0.20524 0.20638 0.20976 0.21189 0.21273 0.21420 0.21915 0.22444 0.22770 0.23521 0.23662 0.24167 0.24454 0.25214 0.25274 0.25833 0.26295 0.26949 0.27478 0.27719 0.28114 0.28909 0.29763 0.29934 0.30367 0.30468 0.31109 0.31896 0.32444 0.32654 0.33178 0.33542 0.33911 0.34070 0.34482 0.34881 0.35193 0.35596 0.36038 0.36636 0.37623 0.37741 0.38040 0.38713 0.39683 0.40155 0.40503 0.40664 0.41194 0.41691 0.41917 0.42276 0.42668 0.43355 0.43762 0.44552 0.46071 0.47213 0.47393 0.48033 0.48267 0.49692 0.50160 0.51540 0.51647 0.52407 0.52699 0.54532 0.55289 0.56542 0.57232 0.58458 0.58870 0.59566 0.60997 0.61517 0.62696 0.64657 0.65313 0.65745 0.68059 0.69440 0.70253 0.70430 0.73434 0.74002 0.74535 0.76401 0.76987 0.77694 0.78737 0.80062 0.81877 0.83254 0.84896 0.86245 0.87187 0.87469 0.88953 0.90054 0.91848 0.93381 0.93981 0.94725 0.95238 0.96287 0.97526 0.98495 0.98786 0.99449 1.00615 1.01763 1.02765 1.04707 1.05630 1.06744 1.08448 1.08984 1.10278 1.11342 1.11810 1.12586 1.12888 1.13434 1.14382 1.14686 1.14880 1.15643 1.17509 1.18045 1.18951 1.20390 1.20691 1.22231 1.23062 1.25723 1.25968 1.28071 1.29854 1.31794 1.34182 1.37891 1.42465 1.43198 1.47813 1.54444 1.59914 1.66772 1.73967 1.75447 22.23359 22.38272 22.45344 22.49199 22.53261 22.54660 22.54788 22.55340 22.59290 22.60884 22.62438 22.63866 22.64192 22.65332 22.65779 22.65927 22.67582 22.70849 22.75626 22.76459 31.47881 31.53190 31.56954 41.51819 41.54621 41.59343 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 O N N N 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 -0.290465 -0.244558 -0.188540 -0.406571 -0.402468 -0.212874 0.151490 0.225797 0.225554 -0.410370 -0.706509 -0.738132 -0.722989 -0.691001 0.123788 -0.405818 -0.372650 -0.386287 0.100593 0.085083 0.191363 0.184837 -0.354146 -0.351156 -0.208724 -0.208282 0.253021 0.260795 0.222184 0.236454 0.203573 0.268835 0.210203 0.202523 0.228987 0.212498 0.214243 0.212514 0.190685 0.237167 0.373797 0.263182 0.218377 0.243530 0.232407 0.253292 0.246935 0.271871 0.271888 0.242055 0.242016 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 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 -0.290465 -0.244558 -0.188540 -0.153550 -0.028670 -0.212874 0.151490 0.225797 0.225554 -0.149575 -0.044298 -0.056571 -0.067260 -0.050635 0.123788 0.075741 0.103287 0.113941 0.100593 0.085083 0.191363 0.184837 -0.082275 -0.079268 0.033332 0.033734 0.00000 2.07241623e+00 1.63628452e+00 3.15194798e-01 3.19049592e+02 1.00098435e+01 2.63033882e+02 -9.16968461e+00 -1.38844737e+01 1.70654627e+02 -12.8431 -0.0005 -0.0003 0.0006 2.0136 5.1426 12.9267 20.6983 23.8119 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 12.8171 20.6336 23.7516 39.1047 44.2393 65.5093 68.8112 94.8390 112.5725 137.2053 141.6317 166.9257 177.7262 192.3997 198.4274 223.5978 227.4703 240.3085 244.4796 254.2229 274.6595 291.1908 297.0149 297.9831 300.5284 329.1168 332.9021 338.7186 378.2688 389.4861 405.3030 413.4778 431.0821 455.6048 466.2506 513.5463 523.8656 530.8551 555.1567 574.8491 593.5754 595.7381 658.6392 671.5377 676.1296 685.5269 692.8482 712.6428 738.5642 742.8090 782.5681 785.2618 797.7115 838.7248 847.9103 853.2457 872.4429 894.7131 904.1764 907.3160 912.4355 920.7335 933.1071 939.3954 947.5869 975.3894 985.0816 994.2553 998.7302 1003.0562 1007.5975 1013.1951 1046.6438 1065.7564 1073.8995 1105.6843 1128.9711 1138.8368 1154.4724 1168.5991 1171.5796 1175.6963 1197.0670 1198.8685 1216.4016 1218.3302 1263.7770 1269.1531 1281.0101 1284.8623 1311.3004 1321.0632 1334.4012 1349.3527 1358.4982 1362.6531 1363.1117 1370.6519 1371.7052 1380.8000 1404.1808 1417.4945 1448.1220 1450.6736 1452.5881 1453.5810 1454.4852 1457.3698 1458.0270 1458.4296 1467.2380 1471.8662 1475.7587 1479.0423 1492.5338 1507.4023 1565.8852 1614.2391 1615.7657 1621.4449 1637.6278 1673.6172 2967.1330 2971.4918 2975.3573 2983.8146 2999.2025 3004.1879 3020.3381 3060.5399 3061.3223 3064.9827 3070.9661 3076.3203 3080.6504 3082.1448 3085.7449 3097.9371 3099.3845 3103.0885 3136.0105 3142.1011 3155.0908 3166.2950 3176.3618 3475.5862 3477.8153 3.6831 5.9155 5.4033 5.5332 6.0226 3.1762 4.4286 3.9561 4.8966 4.1969 4.3413 4.6224 5.9062 2.2344 1.1993 2.6567 1.1550 1.4401 4.5309 1.9807 1.3058 2.3112 2.1352 2.6252 2.5975 5.6538 2.7179 3.4680 2.7002 2.5642 3.0766 3.2447 2.3903 4.8511 2.8202 2.9783 6.8683 3.3771 3.5087 4.0266 5.2055 2.9218 4.7680 2.1820 2.2997 3.8128 3.5530 2.8356 2.9939 3.0814 3.3310 3.5414 1.8492 4.0329 3.7796 3.8852 1.6576 1.7927 1.5618 1.3899 2.0447 2.0075 2.0448 3.1376 2.1350 1.4130 1.3458 1.9387 1.7657 1.7303 1.3513 2.1147 2.2089 2.1935 2.6213 3.0217 3.0050 2.3429 2.9628 1.2392 2.0194 2.0578 3.2328 2.1932 1.9614 1.8667 1.6693 2.2372 1.8039 1.5048 1.4569 2.6766 2.4240 1.4246 1.2073 1.4241 1.2746 1.2827 1.3414 1.2064 1.3854 5.7778 1.3043 1.2125 1.0517 2.4448 1.0557 1.4091 1.3086 1.0764 1.0539 1.0610 1.0582 1.0775 1.0792 1.7791 5.6568 9.0456 7.7436 8.4896 8.0269 11.5013 1.0349 1.0359 1.0357 1.0348 1.0600 1.0632 1.0599 1.0994 1.0996 1.0992 1.0989 1.1027 1.1004 1.0989 1.1050 1.1003 1.0996 1.0997 1.0962 1.0866 1.0907 1.0957 1.1005 1.0760 1.0793 0.0004 0.0015 0.0018 0.0050 0.0069 0.0080 0.0124 0.0210 0.0366 0.0466 0.0513 0.0759 0.1099 0.0487 0.0278 0.0783 0.0352 0.0490 0.1596 0.0754 0.0580 0.1155 0.1110 0.1373 0.1382 0.3608 0.1775 0.2344 0.2276 0.2292 0.2978 0.3268 0.2617 0.5933 0.3612 0.4628 1.1106 0.5607 0.6371 0.7840 1.0806 0.6110 1.2187 0.5798 0.6194 1.0557 1.0049 0.8485 0.9622 1.0017 1.2019 1.2866 0.6933 1.6715 1.6010 1.6665 0.7434 0.8455 0.7523 0.6741 1.0030 1.0027 1.0490 1.6314 1.1295 0.7921 0.7694 1.1292 1.0377 1.0257 0.8083 1.2790 1.4257 1.4679 1.7812 2.1765 2.2566 1.7903 2.3266 0.9971 1.6331 1.6759 2.7294 1.8572 1.7099 1.6325 1.5708 2.1231 1.7441 1.4637 1.4760 2.7522 2.5431 1.5283 1.3128 1.5580 1.3954 1.4198 1.4871 1.3552 1.6095 6.8400 1.6115 1.5034 1.3074 3.0434 1.3158 1.7633 1.6390 1.3489 1.3368 1.3543 1.3579 1.3888 1.4165 2.3818 8.1722 13.8875 11.9110 13.1505 12.6831 18.9805 5.3681 5.3889 5.4019 5.4279 5.6179 5.6535 5.6965 6.0673 6.0714 6.0841 6.1060 6.1488 6.1529 6.1508 6.1989 6.2217 6.2235 6.2391 6.3520 6.3205 6.3971 6.4720 6.5416 7.6584 7.6917 0.2161 0.2561 0.4316 0.6108 2.8027 0.2155 3.1270 0.8573 7.0441 3.4413 0.3682 4.1767 1.1397 0.8154 0.5389 0.0603 0.6440 0.6050 1.4025 0.5923 0.0914 0.4984 0.8444 10.6444 3.4724 30.0745 3.8783 7.3535 6.1725 1.1947 12.6981 2.7467 35.4350 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