Gaussian 09 GINC-KIMIK2022 CBGUSER 000211439 EM64L-G09RevD.01 19-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 280.23809999999986 2 1 AuxInfo=1/0/N:12,8,9,23,20,21,22,16,17,18,19,14,15,3,4,5,6,11,7,13,10,1,2/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.4,23.4/rA:53N4N4CCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s1;s2;s2;s7;s7;s11;s10;s10;s14;s15;s13;s13;s16s17;s18;s19;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2442.inp" -scrdir="/scratch/" chk=000211439.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 000211439 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 3 4 7 8 5 6 9 10 5 24 25 6 26 27 28 29 30 31 11 12 32 33 34 35 36 37 38 14 15 13 39 40 41 42 43 18 19 16 44 17 45 20 46 20 47 21 48 22 49 50 23 51 23 52 53 1.5284 1.5282 1.5907 1.5102 1.5323 1.532 1.5146 1.5153 1.5262 1.1203 1.1281 1.5281 1.1261 1.1196 1.1218 1.1257 1.1258 1.1221 1.5375 1.5131 1.1267 1.1098 1.1121 1.1025 1.1004 1.1121 1.112 1.4031 1.4029 1.5133 1.1095 1.1133 1.0989 1.117 1.0966 1.4005 1.4031 1.3982 1.0911 1.3983 1.0911 1.3996 1.098 1.3995 1.098 1.3993 1.0892 1.3976 1.0851 1.0988 1.3979 1.0936 1.3997 1.0924 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 3 3 3 4 4 7 5 5 5 6 6 9 1 1 1 5 5 24 1 1 1 6 6 26 2 2 2 3 3 28 2 2 2 4 4 30 1 1 1 11 11 12 1 1 1 33 33 34 2 2 2 36 36 37 2 2 14 7 7 7 13 13 39 7 7 7 41 41 42 11 11 18 10 10 16 10 10 17 14 14 20 15 15 20 13 13 21 13 13 22 16 16 17 18 18 23 19 19 23 21 21 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 7 8 7 8 8 6 9 10 9 10 10 5 24 25 24 25 25 6 26 27 26 27 27 3 28 29 28 29 29 4 30 31 30 31 31 11 12 32 12 32 32 33 34 35 34 35 35 36 37 38 37 38 38 14 15 15 13 39 40 39 40 40 41 42 43 42 43 43 18 19 19 16 44 44 17 45 45 20 46 46 20 47 47 21 48 48 22 49 49 17 50 50 23 51 51 23 52 52 22 53 53 107.1067 108.7735 110.6132 109.5449 110.2644 110.4633 106.9227 110.8566 110.5309 110.8559 110.4464 107.2646 113.8605 109.0138 109.188 111.0985 108.9859 104.2402 113.8488 109.373 109.0607 108.3612 111.1383 104.641 113.6715 108.5993 109.5477 111.3449 108.5555 104.7347 114.0804 109.5201 108.4893 108.432 111.1801 104.7177 110.3051 110.3284 104.9951 111.9048 109.4374 109.6378 111.8146 111.1365 113.3576 105.7673 107.1815 107.16 113.4613 111.2066 111.2054 107.7402 107.7979 104.9961 119.4691 119.5647 120.863 109.0229 113.3091 111.396 108.6277 109.4061 104.9533 114.9286 108.9482 115.1291 104.0198 108.607 104.0698 119.9589 119.8195 120.2176 119.1712 122.5478 118.276 119.1638 122.5803 118.2508 120.4684 119.6748 119.8554 120.4762 119.6652 119.8572 119.7353 120.9765 119.2759 119.6901 121.0033 119.2902 119.8204 120.0865 120.0909 120.2014 119.8675 119.9294 120.2251 120.0484 119.7243 119.9299 120.0446 120.0231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 6 6 9 9 1 1 1 24 24 24 25 25 25 1 1 1 26 26 26 27 27 27 1 1 1 12 12 12 32 32 32 1 1 1 11 11 11 32 32 32 2 2 15 15 2 2 14 14 7 7 39 39 40 40 11 11 19 19 11 11 18 18 10 10 44 44 10 10 45 45 14 14 46 46 15 15 47 47 13 13 48 48 13 13 49 49 18 18 51 51 19 19 52 52 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 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 11 12 32 11 12 32 11 12 32 33 34 35 33 34 35 33 34 35 3 28 29 3 28 29 3 28 29 4 30 31 4 30 31 4 30 31 36 37 38 36 37 38 36 37 38 14 15 14 15 14 15 2 28 29 2 28 29 2 28 29 2 30 31 2 30 31 2 30 31 13 39 40 13 39 40 13 39 40 41 42 43 41 42 43 41 42 43 16 44 16 44 17 45 17 45 18 19 18 19 18 19 21 48 21 48 22 49 22 49 20 46 20 46 20 47 20 47 17 50 17 50 16 50 16 50 23 51 23 51 23 52 23 52 22 53 22 53 21 53 21 53 53.6653 -70.9977 175.7108 171.9799 47.3169 -65.9746 -66.5292 168.8078 55.5163 -53.0529 -174.4206 71.6904 -170.8648 67.7675 -46.1215 67.364 -54.0037 -167.8928 62.3154 -173.5399 -55.4885 179.0812 -56.774 61.2773 -59.2671 64.8777 -177.0709 -57.1451 -175.0851 64.15 -175.4316 66.6285 -54.1364 63.3428 -54.5971 -175.362 53.3574 -71.173 174.9824 -67.583 167.8866 54.042 173.6126 49.0822 -64.7624 -52.9951 -174.722 71.5268 67.9459 -53.7811 -167.5322 -173.3043 64.9687 -48.7824 59.4602 -178.8927 -62.2615 -59.1263 62.5209 179.152 -179.7812 -58.1341 58.4971 -151.3471 32.3137 -33.2255 150.4352 87.6885 -88.6508 -57.4248 65.6141 -179.6002 66.114 -170.8471 -56.0614 -179.5818 -56.5429 58.2428 56.4369 178.7621 -66.6348 178.3657 -59.3091 55.294 -67.1868 55.1384 169.7415 -156.2533 -35.1593 82.9123 80.5152 -158.3908 -40.3191 -41.2211 79.8729 -162.0555 -60.1827 -176.4156 67.1651 63.0356 -53.1973 -169.6166 -175.3432 68.4239 -47.9954 -178.4395 0.7378 -2.1489 177.0284 178.4387 -0.7317 2.1516 -177.0188 -100.3806 80.3481 135.7086 -43.5628 21.6644 -157.607 -179.3631 -0.6514 -0.0947 178.6171 179.3997 0.8817 0.1302 -178.3877 0.785 -179.6486 -178.4275 1.1389 -0.7908 179.6418 178.4156 -1.1517 0.546 -179.986 -179.0197 0.4483 -0.5431 179.989 179.0235 -0.4445 -0.1044 179.4289 -178.8381 0.6951 0.033 -179.4281 178.5764 -0.8846 0.2671 179.717 -179.2658 0.184 -0.2313 -179.6812 179.2315 -0.2184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 98476 LenC2= 16665 LenP2D= 51695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.41D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00200 0.00215 0.00309 0.00384 0.00476 0.00521 0.00535 0.00692 0.00751 0.01485 0.01570 0.01648 0.01891 0.01966 0.02068 0.02072 0.02093 0.02094 0.02098 0.02099 0.02103 0.02105 0.02105 0.02107 0.02111 0.02119 0.02140 0.02192 0.02704 0.03457 0.03590 0.03835 0.04077 0.04294 0.04517 0.04674 0.04774 0.04795 0.04927 0.05070 0.05217 0.05256 0.05363 0.05539 0.05614 0.05695 0.05804 0.05848 0.06060 0.06144 0.06768 0.06887 0.07115 0.08244 0.08283 0.08569 0.08596 0.08679 0.08857 0.09472 0.12031 0.12365 0.12940 0.14081 0.14160 0.14685 0.15499 0.15576 0.15761 0.15894 0.15919 0.15996 0.15998 0.15999 0.16000 0.16001 0.16001 0.16007 0.16017 0.16031 0.16063 0.16092 0.16129 0.16266 0.16798 0.17763 0.18373 0.19215 0.21421 0.21796 0.21915 0.21967 0.22023 0.22647 0.23489 0.24082 0.24903 0.26337 0.27583 0.27899 0.28140 0.28574 0.29198 0.29667 0.29854 0.30115 0.30483 0.30764 0.30883 0.30973 0.31021 0.31152 0.31255 0.31335 0.31386 0.31595 0.31667 0.31712 0.31964 0.32216 0.32354 0.32429 0.32591 0.32765 0.32910 0.33410 0.33639 0.33810 0.33867 0.33904 0.33910 0.34157 0.34385 0.34399 0.34416 0.34513 0.34572 0.34836 0.35224 0.40236 0.41388 0.41707 0.41766 0.42491 0.44555 0.45293 0.45487 0.45581 0.45796 0.45847 0.45992 0.51440 RFO step: Lambda=-1.08875855D-08. 1 2 0.00065009 0.00000035 0.00000012 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 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 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 2.90427 2.90333 3.07275 2.88395 2.90846 2.92334 2.90646 2.92417 2.89837 2.08420 2.08092 2.89947 2.08105 2.08514 2.08183 2.08261 2.07994 2.08313 2.93549 2.90003 2.09491 2.07641 2.07658 2.07804 2.07801 2.07652 2.07881 2.67112 2.66692 2.89562 2.09112 2.08776 2.08631 2.08605 2.08228 2.67764 2.68135 2.66789 2.07021 2.67382 2.06443 2.67204 2.06712 2.66704 2.06739 2.67146 2.07335 2.66853 2.07767 2.06696 2.67125 2.06837 2.67341 2.06872 2.06820 1.86650 1.89419 1.94304 1.89502 1.94046 1.92279 1.85164 1.93057 1.94559 1.95583 1.90293 1.87814 1.99493 1.86551 1.89088 1.95960 1.87488 1.87370 1.99633 1.88696 1.86499 1.87833 1.95637 1.87656 1.98822 1.86360 1.88739 1.94999 1.88360 1.88805 1.99352 1.89016 1.84937 1.88278 1.97095 1.87231 1.94911 1.94632 1.78180 1.96074 1.90291 1.91412 1.90519 1.89987 1.93391 1.91167 1.90907 1.90400 1.93771 1.89793 1.88562 1.91599 1.92399 1.90189 2.05179 2.11044 2.11982 1.91313 1.94526 1.91926 1.89426 1.90727 1.88402 1.97802 1.85748 1.99464 1.85419 1.91277 1.85620 2.10296 2.09835 2.08188 2.07745 2.14210 2.06361 2.07175 2.15380 2.05761 2.10064 2.08293 2.09960 2.10580 2.07971 2.09766 2.09969 2.09854 2.08475 2.10195 2.10212 2.07862 2.09078 2.09588 2.09651 2.09667 2.09170 2.09477 2.09441 2.09560 2.09309 2.09174 2.09589 2.09547 0.91680 -1.26262 3.00634 2.95810 0.77868 -1.23555 -1.20601 2.89775 0.88352 -0.90557 -2.99759 1.27024 -2.94632 1.24484 -0.77052 1.21888 -0.87315 -2.88850 1.12799 -2.94539 -0.90280 -3.13227 -0.92247 1.12012 -1.00347 1.20633 -3.03426 -0.98086 -3.06677 1.12261 -3.06007 1.13721 -0.95659 1.12145 -0.96445 -3.05826 0.94205 -1.21908 3.03590 -1.18280 2.93925 0.91104 3.01139 0.85026 -1.17795 -0.93312 -3.03128 1.24777 1.17550 -0.92266 -2.92679 -3.03044 1.15459 -0.84955 1.00014 3.10985 -1.11151 -1.06216 1.04756 3.10937 3.12923 -1.04423 1.01758 -2.97784 0.21431 -0.93945 2.25269 1.18560 -1.90544 -1.00713 1.10655 -3.10311 1.12154 -3.04796 -0.97444 -3.10562 -0.99193 1.08159 0.98416 3.08644 -1.13076 3.08100 -1.09991 0.96608 -1.14235 0.95993 3.02592 -2.88296 -0.78556 1.30308 1.19830 -2.98748 -0.89884 -0.92724 1.17017 -3.02438 -1.12070 3.13092 1.08772 1.08274 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-0.00012 -0.00015 0.00013 0.00016 0.00018 0.00014 0.00017 0.00020 0.00016 0.00019 0.00021 -0.00020 -0.00021 -0.00021 -0.00019 -0.00020 -0.00020 -0.00024 -0.00025 -0.00025 0.00028 0.00033 0.00027 0.00031 0.00036 0.00030 0.00031 0.00037 0.00031 0.00003 0.00012 0.00003 0.00011 0.00000 0.00009 0.00013 0.00012 0.00007 0.00018 0.00016 0.00011 0.00015 0.00013 0.00009 0.00004 0.00005 0.00004 0.00005 0.00006 0.00004 -0.00001 0.00000 -0.00001 -0.00077 -0.00087 -0.00080 -0.00085 -0.00094 -0.00087 -0.00086 -0.00096 -0.00089 -0.00046 -0.00043 -0.00041 -0.00045 -0.00042 -0.00040 -0.00048 -0.00045 -0.00043 0.00008 0.00007 -0.00001 -0.00002 -0.00006 0.00000 0.00003 0.00010 0.00040 0.00018 0.00056 0.00035 0.00048 0.00026 -0.00012 -0.00015 0.00009 0.00006 0.00014 0.00009 -0.00007 -0.00012 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00009 -0.00006 0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00003 -0.00003 0.00000 -0.00007 -0.00006 -0.00004 -0.00003 0.00003 0.00001 0.00008 0.00005 0.00003 0.00004 0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00000 2.90429 2.90337 3.07282 2.88396 2.90839 2.92330 2.90648 2.92412 2.89840 2.08419 2.08092 2.89948 2.08104 2.08513 2.08181 2.08263 2.07993 2.08313 2.93549 2.90004 2.09491 2.07641 2.07657 2.07803 2.07800 2.07651 2.07881 2.67116 2.66692 2.89568 2.09111 2.08776 2.08631 2.08605 2.08227 2.67767 2.68137 2.66789 2.07022 2.67383 2.06444 2.67207 2.06712 2.66707 2.06739 2.67148 2.07336 2.66856 2.07767 2.06696 2.67128 2.06837 2.67342 2.06872 2.06820 1.86655 1.89419 1.94297 1.89503 1.94044 1.92282 1.85160 1.93060 1.94563 1.95582 1.90295 1.87810 1.99499 1.86550 1.89086 1.95962 1.87484 1.87369 1.99636 1.88697 1.86502 1.87828 1.95636 1.87655 1.98824 1.86360 1.88742 1.94996 1.88361 1.88802 1.99347 1.89018 1.84941 1.88280 1.97094 1.87229 1.94904 1.94637 1.78179 1.96082 1.90285 1.91413 1.90517 1.89991 1.93392 1.91165 1.90905 1.90401 1.93771 1.89792 1.88560 1.91603 1.92401 1.90185 2.05175 2.11043 2.11986 1.91315 1.94512 1.91932 1.89424 1.90725 1.88411 1.97804 1.85752 1.99466 1.85414 1.91279 1.85615 2.10296 2.09835 2.08188 2.07744 2.14206 2.06366 2.07172 2.15379 2.05765 2.10062 2.08295 2.09960 2.10580 2.07972 2.09765 2.09969 2.09854 2.08474 2.10194 2.10210 2.07864 2.09080 2.09587 2.09649 2.09667 2.09171 2.09477 2.09441 2.09560 2.09309 2.09174 2.09589 2.09548 0.91650 -1.26299 3.00600 2.95784 0.77836 -1.23584 -1.20628 2.89742 0.88322 -0.90537 -2.99736 1.27047 -2.94616 1.24503 -0.77032 1.21901 -0.87299 -2.88834 1.12744 -2.94586 -0.90324 -3.13276 -0.92287 1.11975 -1.00396 1.20593 -3.03464 -0.98096 -3.06686 1.12249 -3.06017 1.13712 -0.95672 1.12133 -0.96457 -3.05841 0.94218 -1.21892 3.03608 -1.18266 2.93942 0.91124 3.01155 0.85045 -1.17774 -0.93332 -3.03149 1.24756 1.17531 -0.92286 -2.92700 -3.03068 1.15434 -0.84980 1.00041 3.11018 -1.11124 -1.06185 1.04792 3.10968 3.12955 -1.04387 1.01789 -2.97781 0.21443 -0.93942 2.25281 1.18560 -1.90535 -1.00700 1.10667 -3.10305 1.12171 -3.04780 -0.97433 -3.10547 -0.99180 1.08167 0.98420 3.08649 -1.13072 3.08105 -1.09985 0.96613 -1.14236 0.95993 3.02591 -2.88374 -0.78643 1.30229 1.19745 -2.98842 -0.89971 -0.92810 1.16921 -3.02527 -1.12116 3.13050 1.08731 1.08228 -0.94925 -2.99243 -3.08178 1.16987 -0.87332 -3.10909 0.02361 -0.01843 3.11428 3.10628 -0.02715 0.01732 -3.11611 -1.86802 1.27277 2.28710 -0.85529 0.23649 -2.90590 3.13763 -0.02621 -0.00317 3.11617 -3.13595 0.03979 0.00485 -3.10259 0.00828 -3.13954 -3.12483 0.01053 -0.00613 3.14147 3.12775 -0.00783 0.00251 3.13771 -3.13279 0.00240 -0.00361 -3.13879 3.13192 -0.00327 -0.00334 3.12868 -3.12286 0.00915 -0.00001 -3.12796 3.10788 -0.02007 0.00820 3.13642 -3.12379 0.00442 -0.00653 -3.13475 3.12144 -0.00677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.003058 0.000650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.328273e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 3 4 7 8 5 6 9 10 5 24 25 6 26 27 28 29 30 31 11 12 32 33 34 35 36 37 38 14 15 13 39 40 41 42 43 18 19 16 44 17 45 20 46 20 47 21 48 22 49 50 23 51 23 52 53 1.5369 1.5364 1.626 1.5261 1.5391 1.547 1.538 1.5474 1.5338 1.1029 1.1012 1.5343 1.1012 1.1034 1.1017 1.1021 1.1007 1.1023 1.5534 1.5346 1.1086 1.0988 1.0989 1.0997 1.0996 1.0988 1.1001 1.4135 1.4113 1.5323 1.1066 1.1048 1.104 1.1039 1.1019 1.4169 1.4189 1.4118 1.0955 1.4149 1.0925 1.414 1.0939 1.4113 1.094 1.4137 1.0972 1.4121 1.0995 1.0938 1.4136 1.0945 1.4147 1.0947 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 3 3 3 4 4 7 5 5 5 6 6 9 1 1 1 5 5 24 1 1 1 6 6 26 2 2 2 3 3 28 2 2 2 4 4 30 1 1 1 11 11 12 1 1 1 33 33 34 2 2 2 36 36 37 2 2 14 7 7 7 13 13 39 7 7 7 41 41 42 11 11 18 10 10 16 10 10 17 14 14 20 15 15 20 13 13 21 13 13 22 16 16 17 18 18 23 19 19 23 21 21 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 7 8 7 8 8 6 9 10 9 10 10 5 24 25 24 25 25 6 26 27 26 27 27 3 28 29 28 29 29 4 30 31 30 31 31 11 12 32 12 32 32 33 34 35 34 35 35 36 37 38 37 38 38 14 15 15 13 39 40 39 40 40 41 42 43 42 43 43 18 19 19 16 44 44 17 45 45 20 46 46 20 47 47 21 48 48 22 49 49 17 50 50 23 51 51 23 52 52 22 53 53 106.9424 108.5292 111.3282 108.5766 111.1802 110.1675 106.0909 110.6137 111.4742 112.0606 109.0296 107.6098 114.3013 106.8857 108.3394 112.2768 107.4227 107.3554 114.3811 108.1148 106.8563 107.6204 112.0916 107.5191 113.9163 106.7764 108.1396 111.7264 107.9221 108.1771 114.2202 108.2983 105.9613 107.8753 112.9269 107.2754 111.6759 111.5159 102.0897 112.3423 109.0288 109.6711 109.1594 108.8548 110.8051 109.5307 109.3817 109.0913 111.0225 108.7432 108.0378 109.7779 110.2367 108.9703 117.5588 120.9191 121.4568 109.6141 111.4549 109.9653 108.5332 109.2787 107.9463 113.3323 106.4258 114.2844 106.2374 109.5938 106.3525 120.4907 120.2266 119.2827 119.0289 122.7333 118.2359 118.7023 123.4039 117.8923 120.3578 119.3428 120.2984 120.6534 119.1589 120.1868 120.3034 120.2374 119.4471 120.4328 120.4424 119.0963 119.7927 120.0852 120.1211 120.1305 119.8457 120.0215 120.0007 120.0692 119.9255 119.848 120.0857 120.0618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 6 6 9 9 1 1 1 24 24 24 25 25 25 1 1 1 26 26 26 27 27 27 1 1 1 12 12 12 32 32 32 1 1 1 11 11 11 32 32 32 2 2 15 15 2 2 14 14 7 7 39 39 40 40 11 11 19 19 11 11 18 18 10 10 44 44 10 10 45 45 14 14 46 46 15 15 47 47 13 13 48 48 13 13 49 49 18 18 51 51 19 19 52 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 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 11 12 32 11 12 32 11 12 32 33 34 35 33 34 35 33 34 35 3 28 29 3 28 29 3 28 29 4 30 31 4 30 31 4 30 31 36 37 38 36 37 38 36 37 38 14 15 14 15 14 15 2 28 29 2 28 29 2 28 29 2 30 31 2 30 31 2 30 31 13 39 40 13 39 40 13 39 40 41 42 43 41 42 43 41 42 43 16 44 16 44 17 45 17 45 18 19 18 19 18 19 21 48 21 48 22 49 22 49 20 46 20 46 20 47 20 47 17 50 17 50 16 50 16 50 23 51 23 51 23 52 23 52 22 53 22 53 21 53 21 52.5289 -72.3429 172.2505 169.4867 44.615 -70.7917 -69.0995 166.0287 50.6221 -51.8853 -171.7494 72.7793 -168.8119 71.324 -44.1473 69.8365 -50.0277 -165.499 64.6293 -168.7583 -51.7265 -179.4658 -52.8534 64.1783 -57.4945 69.1179 -173.8503 -56.1992 -175.7129 64.321 -175.329 65.1573 -54.8088 64.2546 -55.2592 -175.2252 53.9757 -69.848 173.9442 -67.7697 168.4066 52.1988 172.5401 48.7163 -67.4915 -53.4641 -173.6795 71.4919 67.351 -52.8644 -167.693 -173.6314 66.1531 -48.6755 57.3037 178.1815 -63.685 -60.8574 60.0205 178.1539 179.2919 -59.8302 58.3032 -170.6176 12.2788 -53.8266 129.0699 67.9297 -109.1739 -57.7045 63.4008 -177.7954 64.2594 -174.6353 -55.8315 -177.9388 -56.8335 61.9703 56.3881 176.8397 -64.7875 176.5283 -63.0202 55.3526 -65.4517 54.9999 173.3726 -165.1816 -45.009 74.6612 68.6575 -171.1699 -51.4997 -53.1271 67.0455 -173.2842 -64.2112 179.3887 62.3216 62.0362 -54.3639 -171.431 -176.5458 67.054 -50.013 -178.1426 1.349 -1.0555 178.4361 177.9802 -1.5557 0.9905 -178.5454 -107.0527 72.914 131.0091 -49.0242 13.5223 -166.511 179.78 -1.493 -0.187 178.54 -179.6851 2.2747 0.282 -177.7582 0.4757 -179.8825 -179.0389 0.603 -0.3499 179.9928 179.2118 -0.4456 0.1424 179.7778 -179.496 0.1393 -0.2063 -179.8415 179.4476 -0.1877 -0.1874 179.2632 -178.9245 0.5261 -0.0025 -179.2195 178.0639 -1.1532 0.4685 179.7012 -178.9811 0.2516 -0.3736 -179.6064 178.8446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 280.23809999999986 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-0.48117 -0.80037 -0.03644 0.28542 -0.07854 0.02655 0.40659 -0.20670 0.14000 0.09423 0.13983 0.11151 0.10233 0.57583 0.17120 0.50470 0.08407 0.70354 -0.05291 0.62012 -0.53777 1.44942 0.98936 -0.44805 0.34356 0.04170 -0.09532 1.23632 -1.92032 2.53343 0.31492 1.32465 -0.74412 0.22612 0.08997 0.03941 -0.04604 0.19233 1.91057 1.29376 -0.61405 -0.00528 -0.08130 0.05492 0.00781 -0.02312 0.02642 -0.03867 0.00225 -0.00508 -0.00254 -0.09424 -0.02201 -0.04084 0.00269 0.00121 0.02732 -0.05674 0.05553 -0.03584 0.00063 -0.03719 0.00349 0.00074 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 52 H 1S 2S 53 H 1S 2S 1 8.4045 2.1760 -0.7376 8.7129 -10.7731 -105.3543 -119.2318 -8.1734 -1.4823 1.1891 67.6800 -26.9012 -40.7788 -8.1734 -1.4823 1.1891 194.3635 11.0458 3.8227 15.8765 -27.7035 -20.7052 17.0494 4.9271 0.1185 -52.8784 -7560.0062 -1154.0689 -677.1195 -29.0005 364.0403 29.3447 -37.7738 -34.6746 -20.1652 -2058.9543 -2293.3262 -286.1319 -20.3381 57.9281 17.7283 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.23809999999986 AuxInfo=1/0/N:12,8,9,23,20,21,22,16,17,18,19,14,15,3,4,5,6,11,7,13,10,1,2/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.4,23.4/rA:53N4N4CCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s1;s2;s2;s7;s7;s11;s10;s10;s14;s15;s13;s13;s16s17;s18;s19;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8502169 0.0918268 0.0902951 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= 275 275 275 276 276 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 98476 LenC2= 16509 LenP2D= 51174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 9.03D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 268 268 269 269 269 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -925.438070405063 -925.014713601869 0.423356803195 -925.697060764031 -0.682347162162 -925.844100049719 -0.147039285688 -925.846257172731 -0.002157123012 -925.851620796389 -0.005363623658 -925.851993389194 -0.000372592805 -925.852071099555 -0.000077710361 -925.852076465974 -0.000005366419 -925.852084882708 -0.000008416734 -925.852084588298 0.000000294410 -925.852085613771 -0.000001025473 -925.852085818649 -0.000000204879 -925.852085832775 -0.000000014126 -925.852085833355 -0.000000000580 -925.852085833467 -0.000000000112 -925.852085833490 -0.000000000023 -925.852085833 17 9.212841346949e+02 -5.969592930753e+03 2.189959743781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825486. IVT= 274436 IEndB= 274436 NGot= 939524096 MDV= 49019551 LenX= 49019551 LenY= 48935010 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.30657480e+00 8.56113516e-01 -2.90190477e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 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 1 1 1 1 1 1 0.005581196 -0.001662275 -0.002261515 -0.003260613 0.000023789 -0.001386037 -0.009735339 -0.020727027 0.000205720 -0.003149660 0.013534177 -0.017775058 0.001553375 -0.013468458 0.020454648 0.009120894 0.022831023 0.001067334 -0.000747527 -0.005293908 -0.004814402 -0.004208225 0.012996431 0.022371586 0.003328986 -0.013894950 -0.024824602 0.006020554 0.000761550 0.003497754 -0.001649649 -0.001570492 0.013650766 -0.017524408 0.013591349 -0.007303378 0.006542228 0.002119302 0.006858429 -0.006201659 0.006428159 -0.005151662 -0.008620845 -0.005642026 0.001508605 0.011060494 0.009743037 -0.004662211 0.006746659 -0.011897206 0.007168027 -0.003017011 0.004503847 0.001848301 -0.000712529 -0.000498894 -0.002060658 0.015571872 -0.001267774 0.003217124 -0.011655043 0.008547434 0.001953603 -0.000153328 -0.011716623 -0.007989057 -0.011774749 -0.004079578 -0.005625258 0.001582203 0.009178952 0.005712655 0.011155320 0.009520925 -0.009616560 0.003562198 -0.014329857 0.004000129 -0.000463721 -0.000665522 0.010435074 -0.000069804 -0.000504588 -0.012299231 -0.004938782 0.014785743 -0.004673796 -0.009735242 -0.009632706 0.008702621 -0.001781823 -0.009816703 -0.007781131 0.003992321 0.003848480 0.010458270 0.001802686 -0.002072482 -0.008155322 0.003221027 -0.007392050 -0.005225576 -0.000929027 -0.002359240 -0.004562972 -0.001275437 0.002176799 0.003542413 -0.002406195 0.002422408 0.008799945 -0.001526602 0.006579832 0.006563714 -0.001255107 0.000810498 -0.003448664 0.002070265 0.000273377 -0.005942015 0.001870141 -0.000227381 0.003606158 0.006964652 -0.004802259 0.001166089 0.003337916 0.000532983 -0.003550054 0.000872586 0.001810010 -0.000153399 0.000350157 -0.001237753 0.001560923 -0.002261459 -0.001549537 0.000526046 -0.001575533 0.001873454 -0.001338228 0.001001076 0.003903997 0.003508756 0.007841954 -0.005282986 -0.000410149 -0.003299270 0.000311505 -0.000621176 -0.000640308 0.000288858 0.000120967 -0.000185896 -0.001553758 -0.000774530 -0.000395974 -0.000251890 -0.000099016 0.024824602 0.007432094 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -925.865883012092 -925.865898414814 -0.000015402723 -925.865898334556 0.000000080259 -925.865898493174 -0.000000158618 -925.865898509357 -0.000000016183 -925.865898510807 -0.000000001450 -925.865898510824 -0.000000000018 -925.865898510820 0.000000000005 -925.865898511 8 9.208885027616e+02 -5.927383887486e+03 2.169252442533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825486. IVT= 274436 IEndB= 274436 NGot= 939524096 MDV= 49019551 LenX= 49019551 LenY= 48935010 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.404093 -14.391749 -10.240325 -10.238385 -10.238137 -10.236563 -10.212286 -10.207591 -10.206396 -10.203710 -10.153767 -10.152553 -10.135389 -10.135325 -10.134937 -10.129075 -10.124859 -10.104970 -10.086014 -10.081674 -10.075863 -10.073360 -10.071261 -1.210886 -1.181861 -1.021007 -1.013428 -0.992985 -0.971934 -0.946716 -0.940632 -0.922840 -0.921493 -0.902057 -0.888767 -0.876784 -0.848368 -0.831836 -0.814113 -0.798167 -0.789923 -0.786627 -0.758095 -0.741628 -0.738623 -0.737089 -0.725510 -0.719866 -0.713375 -0.703372 -0.682081 -0.665587 -0.661655 -0.659247 -0.652273 -0.645366 -0.641237 -0.636198 -0.632503 -0.632242 -0.621035 -0.617428 -0.616059 -0.612577 -0.607715 -0.604525 -0.599470 -0.582458 -0.575875 -0.564892 -0.563249 -0.554716 -0.547177 -0.544262 -0.542722 -0.537770 -0.535492 -0.493797 -0.476002 -0.471858 -0.464953 -0.461988 -0.399131 -0.397777 -0.282634 -0.273163 -0.259283 -0.235894 -0.221887 -0.216318 -0.212775 -0.210037 -0.205526 -0.197581 -0.191177 -0.186924 -0.181586 -0.171673 -0.168830 -0.161136 -0.155008 -0.148598 -0.142274 -0.138463 -0.130129 -0.128352 -0.120919 -0.107367 -0.103923 -0.100772 -0.097940 -0.091770 -0.085160 -0.082667 -0.075593 -0.074382 -0.066264 -0.064489 -0.061014 -0.060100 -0.051813 -0.049088 -0.043068 -0.039904 -0.034892 -0.031233 -0.019705 -0.015768 -0.013120 -0.008361 -0.002673 0.002712 0.007540 0.014587 0.014954 0.020806 0.028714 0.034508 0.038848 0.042209 0.045783 0.054396 0.055077 0.061666 0.064301 0.068457 0.074770 0.078138 0.084208 0.087638 0.096858 0.109124 0.113002 0.118283 0.122125 0.122589 0.130482 0.132540 0.137134 0.138367 0.141386 0.148996 0.152002 0.164532 0.166835 0.171623 0.178789 0.178851 0.182799 0.186493 0.187225 0.193973 0.208821 0.211328 0.217377 0.222336 0.228544 0.231180 0.235395 0.241044 0.249191 0.253055 0.256861 0.259488 0.261314 0.273289 0.278067 0.297048 0.301508 0.312294 0.325940 0.331009 0.345243 0.359769 0.364637 0.377820 0.395557 0.400941 0.418927 0.436452 0.437280 0.443612 0.456082 0.466562 0.475894 0.478966 0.491768 0.497974 0.535802 0.540146 0.563044 0.595625 0.606507 0.613830 0.627772 0.653672 0.671325 0.677979 0.688639 0.691161 0.705486 0.712948 0.731229 0.732813 0.741093 0.749715 0.760741 0.769738 0.771725 0.782457 0.797510 0.810110 0.812004 0.820583 0.825406 0.837437 0.854398 0.865648 0.869521 0.880042 0.884846 0.898726 0.911404 0.922484 0.931921 0.937586 0.955202 0.959218 0.989904 0.995790 0.998286 1.012118 1.037535 1.049770 1.068168 1.084030 1.099738 1.121438 1.130448 1.145538 1.172282 1.189000 1.255550 1.289585 1.329447 1.341316 1.363822 22.080904 22.152636 22.209856 22.265463 22.275689 22.312084 22.321546 22.325691 22.337274 22.363169 22.367218 22.381563 22.388294 22.403281 22.408495 22.447654 22.455052 22.492813 22.506675 22.541538 22.603521 31.199073 31.226507 22.049515 22.050104 15.955963 15.956007 15.955793 15.955981 15.959395 15.955491 15.956068 15.955409 15.954225 15.954267 15.955634 15.955252 15.955024 15.955411 15.955057 15.955400 15.954825 15.954770 15.955654 15.955630 15.955915 1.698904 1.831324 1.507723 1.454689 1.447161 1.500455 1.455968 1.433436 1.541841 1.540272 1.517604 1.573778 1.519276 1.599585 1.527320 1.523133 1.370251 1.388488 1.480335 1.246836 1.166464 1.425246 1.185095 1.318250 1.301549 1.313021 1.431092 1.206820 1.151878 1.314025 1.215345 1.114860 1.285920 1.113033 1.146129 1.176288 1.180133 1.211372 1.271840 1.316811 1.277569 1.242310 1.345352 1.247172 1.338847 1.380072 1.189155 1.023510 1.192187 1.213006 1.300811 1.410198 1.268704 1.372828 0.998977 1.420703 1.358008 1.194277 1.166104 1.138827 1.195294 1.495942 1.416529 1.999883 1.796698 1.587861 1.406685 1.361762 1.857199 1.530401 1.712618 1.943100 1.615019 1.874177 1.718667 1.331008 1.255007 1.272034 1.266680 1.381473 1.305808 1.428631 1.427142 1.391189 1.380907 1.184790 1.365733 1.336166 1.278359 1.556879 1.326915 1.550110 1.418751 1.195900 1.418975 1.286889 1.308669 1.290618 1.259801 1.388318 1.399566 1.413327 1.468217 1.335794 1.502665 1.324501 1.369733 1.453996 1.092827 1.410107 1.545971 1.438811 1.397996 1.661516 1.467870 1.309953 1.376121 1.283202 1.440858 1.546528 1.465251 1.360083 1.471587 1.571676 1.816829 1.347199 1.317976 1.562894 1.507836 1.465109 1.326556 1.450931 1.578574 1.528478 2.071551 1.504425 1.627291 1.802643 1.496210 1.722304 1.719927 1.743372 1.842055 1.727619 1.759919 2.010778 1.737161 1.664618 1.855166 1.870536 1.787376 1.895487 1.745002 2.019407 1.715487 1.612117 1.618595 2.018018 2.074486 1.826520 1.805361 1.922493 1.937351 1.621830 1.648509 1.674672 1.905145 1.803731 1.885481 2.048303 2.102346 2.153690 2.310705 3.170140 2.150741 1.984185 1.955830 1.963856 2.073943 3.229188 2.012789 2.118910 2.174159 1.895641 2.632661 2.329315 2.555732 2.476855 2.491832 2.657942 2.712636 2.797035 2.874546 2.937515 2.791509 2.922003 2.761327 2.808299 2.938496 2.950832 2.937331 3.001997 2.896569 2.939750 2.894342 2.939442 2.915193 2.961527 2.845793 2.880855 2.894177 2.718380 2.862700 2.773065 2.787740 2.838683 2.792099 2.751013 2.757237 2.634712 2.789603 2.725440 2.692039 2.647819 2.662773 2.621392 2.682843 2.590594 2.704852 2.657630 2.662738 2.741399 2.744118 2.819255 2.847307 2.822759 2.962135 2.898984 2.786780 2.952662 3.102827 2.964456 4.104753 4.358807 57.402436 57.407957 57.402343 57.412898 57.387891 57.397173 57.413649 57.408063 57.405946 57.393674 57.402942 57.401051 57.396400 57.393970 57.380780 57.396127 57.402406 57.389101 57.395861 57.382338 57.381552 80.067942 80.066497 9.208885027616D+02 PT17022.100S 2017-11-19T18:55:57.000+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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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|52 H 1S|2S|53 H 1S|2S 1.15950 0.83076 0.82983 0.80014 1.01580 0.97821 0.98746 0.22009 0.13184 0.12418 1.15943 0.83077 0.82203 0.85110 1.01147 0.99263 0.99877 0.21646 0.15489 0.14891 1.17431 0.81406 0.72376 0.68732 0.89203 0.74868 0.98877 0.07938 0.02919 0.28379 1.17431 0.81407 0.72429 0.69039 0.84025 0.94321 0.84686 0.03612 0.23214 0.11561 1.17432 0.81407 0.72558 0.69530 0.84204 0.94064 0.84311 0.05895 0.21887 0.12315 1.17432 0.81407 0.72557 0.69461 0.89573 0.73787 0.99132 0.09448 0.02853 0.28525 1.17456 0.81382 0.74572 0.57150 0.65948 0.94324 0.92584 -0.01245 0.04502 0.11895 1.17421 0.81423 0.72925 0.73766 0.97605 0.94064 0.77519 0.19523 0.19928 0.08073 1.17425 0.81419 0.73166 0.74142 0.98031 0.93742 0.76432 0.19400 0.20126 0.07801 1.17436 0.81394 0.75808 0.30417 0.72899 0.95034 0.89922 -0.18547 -0.10746 0.11471 1.17422 0.81405 0.71745 0.74375 0.89173 0.91904 0.88286 0.13859 0.22312 0.14012 1.17413 0.81429 0.71692 0.74560 0.95230 0.85693 0.94277 0.25636 0.10477 0.20487 1.17432 0.81393 0.75028 0.37535 0.88156 0.89615 0.83404 -0.17658 -0.12577 0.06769 1.17431 0.81404 0.75109 0.53456 0.92927 0.89290 0.82413 0.01148 0.14964 0.22505 1.17431 0.81404 0.75106 0.53579 0.94702 0.88471 0.81454 0.06209 0.12585 0.19826 1.17440 0.81405 0.75862 0.56299 0.92152 0.90141 0.78845 0.04924 0.10116 0.16294 1.17440 0.81405 0.75860 0.56301 0.90756 0.91154 0.79234 -0.00697 0.13050 0.18960 1.17436 0.81401 0.75237 0.54740 0.91547 0.89065 0.82617 0.04841 0.23473 0.23287 1.17434 0.81402 0.75046 0.52695 0.93011 0.88115 0.82714 0.19645 0.11568 0.19544 1.17443 0.81407 0.76285 0.55849 0.96764 0.86555 0.77053 0.13139 0.01631 0.14216 1.17440 0.81409 0.75913 0.52671 0.93587 0.88258 0.79563 0.11387 0.07581 0.13633 1.17440 0.81409 0.75824 0.52589 0.90863 0.90003 0.80704 -0.03483 0.16808 0.19666 1.17441 0.81412 0.75942 0.54188 0.94144 0.87014 0.80024 0.10570 0.04942 0.16255 0.50177 0.20242 0.49369 0.20407 0.49414 0.18612 0.50208 0.20003 0.49914 0.18239 0.49640 0.20436 0.49640 0.20362 0.49919 0.18693 0.50468 0.18930 0.50120 0.19027 0.49969 0.20931 0.50891 0.23011 0.51111 0.23169 0.49822 0.19746 0.49828 0.19818 0.51502 0.25799 0.50810 0.22482 0.50914 0.25432 0.49292 0.18848 0.51322 0.23132 0.51614 0.24564 0.51620 0.24552 0.50715 0.21584 0.50716 0.21590 0.51807 0.23115 0.52303 0.25870 0.50604 0.20874 0.51271 0.22680 0.51423 0.23236 0.51191 0.22180 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 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 H H H H H H -0.077815 -0.186445 -0.421280 -0.417237 -0.436015 -0.441749 0.014323 -0.622488 -0.616858 0.549128 -0.644938 -0.768941 0.509025 -0.306473 -0.307675 -0.234790 -0.234619 -0.436447 -0.411745 -0.203414 -0.214429 -0.218233 -0.219324 0.295810 0.302248 0.319743 0.297891 0.318477 0.299240 0.299981 0.313874 0.306016 0.308536 0.290999 0.260986 0.257194 0.304320 0.303536 0.226985 0.267078 0.236538 0.318599 0.255465 0.238212 0.238285 0.277018 0.276942 0.250781 0.218270 0.285224 0.260497 0.253413 0.266284 2.00000 -10.23656 -10.21229 -10.20759 -10.20640 -10.20371 -10.15377 -10.15255 -10.13539 -10.13532 -10.13494 -10.12908 -10.12486 -10.10497 -10.08601 -10.08167 -10.07586 -10.07336 -10.07126 -1.21089 -1.18186 -1.02101 -1.01343 -0.99298 -0.97193 -0.94672 -0.94063 -0.92284 -0.92149 -0.90206 -0.88877 -0.87678 -0.84837 -0.83184 -0.81411 -0.79817 -0.78992 -0.78663 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0.13048 0.13254 0.13713 0.13837 0.14139 0.14900 0.15200 0.16453 0.16683 0.17162 0.17879 0.17885 0.18280 0.18649 0.18723 0.19397 0.20882 0.21133 0.21738 0.22234 0.22854 0.23118 0.23539 0.24104 0.24919 0.25305 0.25686 0.25949 0.26131 0.27329 0.27807 0.29705 0.30151 0.31229 0.32594 0.33101 0.34524 0.35977 0.36464 0.37782 0.39556 0.40094 0.41893 0.43645 0.43728 0.44361 0.45608 0.46656 0.47589 0.47897 0.49177 0.49797 0.53580 0.54015 0.56304 0.59563 0.60651 0.61383 0.62777 0.65367 0.67132 0.67798 0.68864 0.69116 0.70549 0.71295 0.73123 0.73281 0.74109 0.74972 0.76074 0.76974 0.77173 0.78246 0.79751 0.81011 0.81200 0.82058 0.82541 0.83744 0.85440 0.86565 0.86952 0.88004 0.88485 0.89873 0.91140 0.92248 0.93192 0.93759 0.95520 0.95922 0.98990 0.99579 0.99829 1.01212 1.03754 1.04977 1.06817 1.08403 1.09974 1.12144 1.13045 1.14554 1.17228 1.18900 1.25555 1.28958 1.32945 1.34132 1.36382 22.08090 22.15264 22.20986 22.26546 22.27569 22.31208 22.32155 22.32569 22.33727 22.36317 22.36722 22.38156 22.38829 22.40328 22.40850 22.44765 22.45505 22.49281 22.50668 22.54154 22.60352 31.19907 31.22651 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.40409 -14.39175 -10.24033 -10.23839 -10.23814 -10.23656 -10.21229 -10.20759 -10.20640 -10.20371 -10.15377 -10.15255 -10.13539 -10.13532 -10.13494 -10.12908 -10.12486 -10.10497 -10.08601 -10.08167 -10.07586 -10.07336 -10.07126 -1.21089 -1.18186 -1.02101 -1.01343 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-0.56319 0.04659 -1.16869 0.20830 2.31012 2.30641 1.16988 -1.07762 1.17602 0.28466 -0.12141 0.61371 0.33786 -0.66921 -0.24011 -0.05983 0.20690 0.10618 -0.20205 -0.10487 -0.11173 -0.22779 0.13136 0.09924 0.01915 0.04913 -0.03666 -0.18205 -0.31148 -0.55786 -0.43525 -0.52844 -0.45157 -0.23424 0.30533 0.05627 -0.01240 0.33504 0.22639 -0.18607 0.19505 -0.04305 0.51464 0.27304 0.42803 -0.21333 0.64587 -0.26337 -0.18700 0.95013 -0.93763 1.12523 0.79647 0.59113 1.11654 -0.27787 1.34122 0.06326 3.10251 0.19699 -0.64087 -0.55359 0.16004 0.05596 -0.16203 0.13093 -0.08913 -2.40066 -0.38388 -0.21347 -0.00929 -0.08695 0.04764 -0.00184 -0.01664 0.00527 0.04854 -0.02478 -0.00858 -0.05602 0.07925 -0.01773 -0.03659 0.00532 0.00028 0.00262 -0.04646 0.06075 0.02873 -0.00121 -0.03869 -0.00272 0.00090 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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|52 H 1S|2S|53 H 1S|2S 1.15954 0.83074 0.82897 0.81269 1.00638 0.97134 0.98343 0.23438 0.13738 0.13443 1.15949 0.83073 0.82257 0.86030 0.99830 0.98488 0.99284 0.22948 0.16506 0.16261 1.17430 0.81403 0.72774 0.67988 0.88751 0.75296 0.99708 0.08398 0.02805 0.28517 1.17431 0.81406 0.73019 0.66782 0.84353 0.94093 0.85301 0.04286 0.21522 0.12089 1.17431 0.81404 0.72948 0.68658 0.84609 0.94146 0.84841 0.06842 0.21628 0.11722 1.17433 0.81401 0.73129 0.68011 0.89243 0.73557 1.00056 0.08338 0.02813 0.28720 1.17461 0.81380 0.74536 0.59250 0.65544 0.93861 0.91292 0.00467 0.05228 0.11620 1.17425 0.81420 0.73558 0.73471 0.98031 0.94661 0.75781 0.18568 0.19191 0.06975 1.17430 0.81416 0.73873 0.73349 0.98039 0.94002 0.75091 0.17620 0.19564 0.07076 1.17442 0.81394 0.75821 0.33403 0.71172 0.92100 0.92151 -0.16639 0.03064 -0.03194 1.17425 0.81406 0.71871 0.73847 0.87809 0.91855 0.88624 0.12491 0.22673 0.14514 1.17416 0.81430 0.71897 0.74609 0.95183 0.85124 0.93762 0.22985 0.10825 0.20052 1.17436 0.81398 0.74832 0.40340 0.86631 0.87242 0.85089 -0.16931 -0.03920 -0.01531 1.17433 0.81408 0.75143 0.52817 0.92467 0.84310 0.86506 0.05315 0.17624 0.18497 1.17434 0.81406 0.75026 0.57228 0.94146 0.83817 0.85225 0.01889 0.19244 0.17960 1.17443 0.81407 0.76019 0.56731 0.91551 0.82765 0.85355 0.04395 0.15341 0.12789 1.17442 0.81405 0.75876 0.57124 0.90201 0.83360 0.86297 -0.00139 0.15604 0.15343 1.17439 0.81404 0.75187 0.56566 0.90857 0.85330 0.85016 0.05116 0.22548 0.22967 1.17437 0.81405 0.74952 0.54734 0.92364 0.85183 0.84155 0.17582 0.15385 0.15834 1.17445 0.81409 0.76359 0.56232 0.96954 0.79876 0.82413 0.13209 0.09590 0.06816 1.17443 0.81412 0.75952 0.53360 0.92804 0.84553 0.82493 0.09999 0.12661 0.10359 1.17443 0.81412 0.75821 0.53746 0.90064 0.85871 0.84113 -0.02682 0.17521 0.18768 1.17444 0.81414 0.75993 0.55137 0.94041 0.82951 0.82516 0.11236 0.08654 0.12341 0.50966 0.19686 0.50503 0.18880 0.50468 0.17636 0.50934 0.19374 0.50873 0.18310 0.50506 0.18150 0.50637 0.19229 0.50726 0.18142 0.51442 0.19726 0.50652 0.19365 0.50555 0.20622 0.51080 0.23679 0.51233 0.23786 0.50558 0.19926 0.50339 0.19741 0.51460 0.25087 0.51182 0.23211 0.50666 0.26132 0.49692 0.18736 0.51184 0.23845 0.51307 0.24339 0.51607 0.21986 0.50854 0.21352 0.50864 0.21456 0.51445 0.24297 0.51658 0.27330 0.50775 0.20596 0.51172 0.22887 0.51266 0.23443 0.51129 0.22389 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 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 H H H H H H -0.099288 -0.206248 -0.430685 -0.402823 -0.442302 -0.427014 -0.006385 -0.590808 -0.574598 0.532862 -0.625149 -0.732826 0.494129 -0.315198 -0.333749 -0.237960 -0.225149 -0.424294 -0.390319 -0.203040 -0.210372 -0.220784 -0.217261 0.293484 0.306169 0.318962 0.296913 0.308169 0.313435 0.301343 0.311318 0.288317 0.299828 0.288238 0.252403 0.249811 0.295160 0.299198 0.234524 0.256075 0.232023 0.315712 0.249705 0.243540 0.264064 0.277947 0.276794 0.242582 0.210118 0.286290 0.259415 0.252907 0.264821 2.00000 3.43373933e+00 7.05596360e-01 -1.77247077e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.7277 1.7934 -0.4505 8.9214 -3.6003 -112.6041 -114.4459 -7.8826 -1.8222 0.6934 73.2831 -35.7207 -37.5624 -7.8826 -1.8222 0.6934 204.5984 8.0123 7.1053 8.3973 -17.3278 -28.8826 27.7732 -1.6574 1.3649 -61.8661 -7690.2316 -986.3917 -796.2171 -39.4549 296.8935 57.8854 -28.3821 -30.7274 -25.0350 -2329.5905 -2264.1600 -262.6091 -28.5563 43.3451 24.8702 0 -925.8658985 4.889E-9 6.62E-6 54.4842059,-26.5574531,-27.9267528,-5.8605467,-1.3547591,0.5155101 C01 [X(C21H30N2)] 3.3892163 0.6123397 -0.1055183 @ 0.000002101 0.000000145 0.000003841 0.000002464 0.000002513 0.000015704 -0.000002361 0.000008880 0.000011552 -0.000001762 -0.000004757 -0.000000429 0.000011832 0.000008698 -0.000004186 0.000008652 -0.000008696 -0.000006527 -0.000019176 0.000008189 -0.000002152 0.000002117 0.000003903 -0.000018011 -0.000002733 0.000001793 0.000003538 -0.000016333 0.000001477 -0.000001151 0.000024623 0.000009895 0.000007690 0.000003991 -0.000016200 -0.000006339 -0.000011204 -0.000008886 0.000004187 0.000007301 0.000005765 -0.000005141 -0.000000120 0.000004164 0.000004778 -0.000003228 0.000009590 -0.000008736 -0.000002745 0.000002794 0.000012555 0.000003661 0.000008176 -0.000004641 0.000008740 -0.000010565 0.000001594 0.000011645 0.000006113 0.000005445 -0.000006082 0.000000420 0.000001360 -0.000003949 -0.000012100 -0.000000023 -0.000004508 -0.000010539 -0.000005563 -0.000002280 -0.000001707 0.000006235 0.000003280 0.000004059 0.000003028 0.000005799 -0.000006350 -0.000009722 0.000001190 -0.000002646 -0.000003856 -0.000003845 0.000002388 -0.000000052 0.000002327 0.000004559 0.000011318 0.000001058 -0.000003015 -0.000003360 -0.000002918 0.000004543 -0.000006400 -0.000003067 -0.000009407 0.000002575 -0.000004035 0.000006464 -0.000000579 -0.000001698 0.000002896 -0.000003773 -0.000002903 0.000006883 -0.000002233 0.000002423 -0.000005494 0.000005600 0.000002376 -0.000008550 0.000001831 0.000003703 -0.000003085 0.000006859 0.000004076 0.000002239 -0.000007238 0.000000219 0.000001030 -0.000001575 -0.000010081 -0.000000611 -0.000009558 -0.000001589 -0.000000585 -0.000010697 -0.000007052 -0.000002789 -0.000008661 -0.000001851 0.000001903 -0.000000851 -0.000000447 0.000004240 0.000008203 -0.000000723 0.000001215 0.000000554 0.000000132 0.000011633 0.000007355 -0.000001897 0.000002473 -0.000004383 0.000003753 -0.000003947 0.000004178 -0.000000471 0.000007395 0.000003407 -0.000001665 -0.000005172 -0.000004080 0.000002181 -0.000011781 0.000005761 0.000001080 -0.000009551 0.000000767 280.23809999999986 AuxInfo=1/0/N:12,8,9,23,20,21,22,16,17,18,19,14,15,3,4,5,6,11,7,13,10,1,2/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.4,23.4/rA:53N4N4CCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s1;s2;s2;s7;s7;s11;s10;s10;s14;s15;s13;s13;s16s17;s18;s19;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000211439 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H30N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.23809999999986 2 1 AuxInfo=1/0/N:12,8,9,23,20,21,22,16,17,18,19,14,15,3,4,5,6,11,7,13,10,1,2/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.4,23.4/rA:53N4N4CCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s1;s2;s2;s7;s7;s11;s10;s10;s14;s15;s13;s13;s16s17;s18;s19;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17768.inp" -scrdir="/scratch/" chk=000211439-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 000211439 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000318 0.000073 0.068480 0.023780 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.281039e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1911.3770443928 290 672 290 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C21H30N2(2+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 280.23809999999986 AuxInfo=1/0/N:12,8,9,23,20,21,22,16,17,18,19,14,15,3,4,5,6,11,7,13,10,1,2/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.4,23.4/rA:53N4N4CCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s1;s2;s2;s7;s7;s11;s10;s10;s14;s15;s13;s13;s16s17;s18;s19;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8502169 0.0918268 0.0902951 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= 19701 NPrTT= 98476 LenC2= 16509 LenP2D= 51174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 9.03D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 269 269 271 271 272 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -925.452775042157 -925.001382094796 0.451392947361 -925.719494256608 -0.718112161812 -925.858092074592 -0.138597817984 -925.859801194219 -0.001709119627 -925.865092686885 -0.005291492666 -925.865428722100 -0.000336035215 -925.865511441628 -0.000082719529 -925.865517778198 -0.000006336570 -925.865913653452 -0.000395875254 -925.865912890054 0.000000763398 -925.865914468671 -0.000001578618 -925.865914665247 -0.000000196576 -925.865914686113 -0.000000020866 -925.865914686774 -0.000000000661 -925.865914686910 -0.000000000136 -925.865914686885 0.000000000025 -925.865914687 17 9.208883116143e+02 -5.927383363778e+03 2.169252093084e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825974. IVT= 274924 IEndB= 274924 NGot= 939524096 MDV= 49019063 LenX= 49019063 LenY= 48934522 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523272 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902566509. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 4.34D+02 8.09D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 9.04D+01 1.49D+00. 159 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 3.17D-01 6.18D-02. 159 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 3.53D-05 4.41D-04. 73 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 9.18D-09 7.41D-06. 3 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 3.95D-13 3.66D-08. 1 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 3.66D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 713 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.230 3.528 180.780 12.608 -0.125 176.585 492.888 3.152 341.198 26.553 0.058 344.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6752.100S 2017-11-19T19:24:23.000+01:00 -14.40410 -14.39175 -10.24033 -10.23838 -10.23813 -10.23657 -10.21229 -10.20759 -10.20641 -10.20371 -10.15378 -10.15256 -10.13538 -10.13533 -10.13494 -10.12908 -10.12486 -10.10497 -10.08602 -10.08168 -10.07587 -10.07336 -10.07126 -1.21088 -1.18186 -1.02101 -1.01343 -0.99298 -0.97193 -0.94672 -0.94063 -0.92284 -0.92149 -0.90206 -0.88877 -0.87679 -0.84837 -0.83184 -0.81411 -0.79817 -0.78993 -0.78663 -0.75809 -0.74163 -0.73863 -0.73709 -0.72551 -0.71986 -0.71338 -0.70337 -0.68208 -0.66558 -0.66166 -0.65926 -0.65227 -0.64537 -0.64124 -0.63620 -0.63250 -0.63224 -0.62104 -0.61743 -0.61606 -0.61258 -0.60772 -0.60453 -0.59947 -0.58246 -0.57588 -0.56490 -0.56326 -0.55472 -0.54718 -0.54426 -0.54272 -0.53777 -0.53549 -0.49381 -0.47600 -0.47186 -0.46496 -0.46199 -0.39913 -0.39777 -0.28263 -0.27317 -0.25928 -0.23590 -0.22189 -0.21632 -0.21277 -0.21004 -0.20554 -0.19758 -0.19118 -0.18693 -0.18159 -0.17167 -0.16883 -0.16114 -0.15501 -0.14860 -0.14227 -0.13846 -0.13013 -0.12835 -0.12092 -0.10737 -0.10392 -0.10078 -0.09794 -0.09177 -0.08516 -0.08266 -0.07559 -0.07439 -0.06627 -0.06449 -0.06102 -0.06010 -0.05181 -0.04910 -0.04307 -0.03991 -0.03490 -0.03124 -0.01972 -0.01577 -0.01312 -0.00836 -0.00268 0.00272 0.00753 0.01458 0.01495 0.02079 0.02871 0.03450 0.03885 0.04219 0.04577 0.05439 0.05507 0.06167 0.06429 0.06845 0.07476 0.07814 0.08418 0.08763 0.09686 0.10911 0.11298 0.11829 0.12209 0.12259 0.13047 0.13253 0.13713 0.13835 0.14138 0.14899 0.15199 0.16452 0.16680 0.17162 0.17879 0.17885 0.18280 0.18648 0.18722 0.19396 0.20881 0.21131 0.21737 0.22233 0.22853 0.23117 0.23534 0.24100 0.24915 0.25306 0.25686 0.25946 0.26130 0.27329 0.27806 0.29704 0.30151 0.31229 0.32593 0.33099 0.34521 0.35976 0.36462 0.37781 0.39555 0.40096 0.41894 0.43645 0.43728 0.44361 0.45608 0.46654 0.47587 0.47897 0.49174 0.49797 0.53583 0.54015 0.56305 0.59562 0.60650 0.61383 0.62777 0.65366 0.67132 0.67796 0.68863 0.69112 0.70546 0.71294 0.73122 0.73279 0.74110 0.74971 0.76073 0.76974 0.77171 0.78245 0.79749 0.81011 0.81200 0.82057 0.82541 0.83743 0.85438 0.86565 0.86950 0.88003 0.88484 0.89873 0.91140 0.92246 0.93190 0.93758 0.95520 0.95921 0.98990 0.99579 0.99828 1.01211 1.03754 1.04978 1.06817 1.08402 1.09974 1.12145 1.13044 1.14555 1.17226 1.18900 1.25555 1.28958 1.32946 1.34130 1.36380 22.08090 22.15263 22.20986 22.26546 22.27569 22.31208 22.32155 22.32569 22.33727 22.36317 22.36722 22.38156 22.38829 22.40327 22.40850 22.44765 22.45505 22.49281 22.50667 22.54153 22.60352 31.19907 31.22650 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 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 H H H H H H -0.099373 -0.206453 -0.430416 -0.403086 -0.442385 -0.426707 -0.006292 -0.590771 -0.574578 0.532680 -0.625258 -0.732904 0.494124 -0.315136 -0.333624 -0.237925 -0.225203 -0.424333 -0.390273 -0.203036 -0.210339 -0.220769 -0.217242 0.293450 0.306104 0.318969 0.296995 0.308212 0.313458 0.301290 0.311304 0.288326 0.299823 0.288228 0.252403 0.249835 0.295169 0.299211 0.234525 0.256054 0.232031 0.315732 0.249716 0.243544 0.264051 0.277944 0.276816 0.242585 0.210113 0.286285 0.259397 0.252916 0.264817 2.00000 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 N N C C C C C C C C C C C C C C C C C C C C C -0.099373 -0.206453 0.169138 0.212877 0.179285 0.185888 0.282034 0.249682 0.269637 0.532680 -0.134680 0.064575 0.494124 -0.071592 -0.069574 0.040019 0.051612 -0.181748 -0.180160 0.083249 0.049058 0.032147 0.047575 2.00000 3.37941312e+00 6.00429004e-01 -3.05397910e-01 3.29230094e+02 3.52793646e+00 1.80779637e+02 1.26084101e+01 -1.24747978e-01 1.76584637e+02 -18.5246 -6.9097 -2.5495 -0.0007 0.0005 0.0007 22.0216 30.2331 38.5222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7891 29.4016 38.3687 49.5329 60.1030 77.2644 103.1078 129.1422 160.0369 171.5457 183.3035 198.6672 226.8953 232.1946 254.5429 266.3923 278.1714 311.1742 322.4747 332.8725 348.5166 370.7501 398.9016 401.9147 404.8935 423.4637 431.2157 445.6965 456.8391 491.0779 505.6582 525.1966 537.4757 594.2005 606.9661 615.9907 632.8838 675.4449 684.1795 689.8797 706.3339 747.8558 760.9696 764.2666 789.9090 806.6404 816.3377 819.3832 848.8533 859.2261 876.1417 888.3452 907.8420 921.2938 925.7044 947.7075 982.4397 983.2248 984.6440 989.8292 991.6039 1001.6080 1014.3515 1015.1657 1017.3295 1021.5262 1024.6711 1025.5894 1053.0477 1059.7643 1064.8269 1088.0442 1100.0963 1105.7905 1132.7435 1139.7839 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