Gaussian 09 GINC-KIMIK2019 CBGUSER 000206420 EM64L-G09RevD.01 14-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 258.20939999999985 0 1 AuxInfo=1/0/N:12,13,11,20,14,18,19,21,8,6,10,15,16,17,5,9,7,3,4,2,1/E:(1,2)(6,7)(12,13)/CRV:5.2,8.2/rA:54ONCCCCCCCCCCCC2CCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s5;s6s7;s3;s4;s7;s9;s9;s10;s2;s2;s2;s15;s16;s18s19;s14s17;s3;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s15;s15;s16;s16;s18;s18;s19;s19;s17;s17;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30990.inp" -scrdir="/scratch/" chk=000206420.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 000206420 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 16 14 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 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 2 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 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 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 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 4 42 15 16 17 4 6 9 22 5 10 7 23 24 8 25 26 8 11 27 28 29 12 13 30 14 31 32 33 34 35 36 37 38 39 40 41 21 18 43 44 19 45 46 21 51 52 20 47 48 20 49 50 53 54 1.4497 0.9751 1.5006 1.5021 1.5075 1.5573 1.544 1.5506 1.1265 1.5385 1.5591 1.5439 1.1071 1.1079 1.531 1.1058 1.1078 1.5425 1.5342 1.1183 1.1029 1.111 1.5363 1.5336 1.1206 1.4376 1.1173 1.1153 1.0964 1.0949 1.095 1.0953 1.0952 1.0953 1.0971 1.0981 1.0948 1.2071 1.5377 1.1108 1.1126 1.5379 1.1117 1.1111 1.4453 1.1181 1.1206 1.5335 1.1047 1.1089 1.5335 1.109 1.1047 1.1055 1.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A103 A104 A105 A106 4 15 15 16 4 4 4 6 6 9 1 1 1 3 3 5 4 4 4 7 7 23 3 3 3 8 8 25 5 5 5 8 8 11 6 6 6 7 7 28 3 3 3 12 12 13 4 4 4 14 14 31 7 7 7 33 33 34 9 9 9 36 36 37 9 9 9 39 39 40 2 2 2 18 18 43 2 2 2 19 19 45 2 2 2 21 21 51 15 15 15 20 20 47 16 16 16 20 20 49 18 18 18 19 19 53 1 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 42 16 17 17 6 9 22 9 22 22 3 5 10 5 10 10 7 23 24 23 24 24 8 25 26 25 26 26 8 11 27 11 27 27 7 28 29 28 29 29 12 13 30 13 30 30 14 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 18 43 44 43 44 44 19 45 46 45 46 46 21 51 52 51 52 52 20 47 48 47 48 48 20 49 50 49 50 50 19 53 54 53 54 54 110.9361 111.0301 111.0297 109.4396 110.5249 115.207 104.7862 111.572 107.2323 106.9189 101.2951 110.606 106.1994 113.593 114.2201 110.2961 113.6961 108.3607 110.3507 109.1655 109.9083 104.9738 111.2503 109.3006 110.2371 109.8422 110.041 106.033 111.0818 111.4121 107.3907 110.3536 108.4195 108.0417 110.9653 110.6544 108.9994 110.1615 109.5564 106.3866 110.53 112.9739 107.7918 110.2431 106.8399 108.2158 112.658 109.64 108.5266 109.6932 109.6691 106.4572 111.201 111.5678 111.2221 107.7937 107.3011 107.5529 111.0024 111.947 111.5853 107.1528 107.4335 107.4792 111.4729 111.3098 111.3922 107.4513 107.4332 107.5688 109.8621 112.771 107.6423 110.036 109.3312 107.0865 109.7326 107.7668 112.8629 109.3183 109.8516 107.2082 110.5916 113.1711 107.427 109.8084 108.9334 106.7323 111.1305 109.6653 109.2349 110.6058 109.5469 106.5412 111.108 109.2341 109.6679 109.5657 110.6216 106.5279 109.7853 110.199 110.2156 110.181 110.235 106.1712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A107 A108 A109 A110 10 14 10 14 14 21 14 21 21 17 21 17 11 33 11 33 -1 -1 -2 -2 179.6138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1479 179.7224 180.8881 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 D160 D161 D162 D163 D164 D165 42 42 42 16 16 16 17 17 17 15 15 15 17 17 17 15 15 15 16 16 16 6 6 6 9 9 9 22 22 22 4 4 4 9 9 9 22 22 22 4 4 4 6 6 6 22 22 22 1 1 1 3 3 3 10 10 10 1 1 1 3 3 3 5 5 5 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 5 5 5 11 11 11 27 27 27 5 5 5 8 8 8 27 27 27 3 3 3 13 13 13 30 30 30 3 3 3 12 12 12 30 30 30 4 4 4 31 31 31 32 32 32 2 2 2 43 43 43 44 44 44 2 2 2 45 45 45 46 46 46 15 15 15 47 47 47 48 48 48 16 16 16 49 49 49 50 50 50 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 4 4 4 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 5 10 18 43 44 18 43 44 19 45 46 19 45 46 21 51 52 21 51 52 1 5 10 1 5 10 1 5 10 8 25 26 8 25 26 8 25 26 12 13 30 12 13 30 12 13 30 7 23 24 7 23 24 7 23 24 14 31 32 14 31 32 14 31 32 8 11 27 8 11 27 8 11 27 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 2 51 52 2 51 52 2 51 52 20 47 48 20 47 48 20 47 48 20 49 50 20 49 50 20 49 50 19 53 54 19 53 54 19 53 54 18 53 54 18 53 54 18 53 54 -172.1561 -51.4166 68.262 59.7376 -63.4042 178.6993 -178.2691 58.5891 -59.3075 -59.8171 -178.7634 63.0556 177.2679 58.3216 -59.8593 63.8269 -59.8543 -177.4078 -173.2579 63.0609 -54.4926 94.2642 -24.3466 -152.0453 -138.1365 103.2528 -24.446 -20.9486 -139.5593 92.7419 -35.369 -156.8402 86.9921 -164.9393 73.5894 -42.5783 78.2994 -43.1719 -159.3396 172.2441 -63.6962 55.8171 -60.6848 63.3749 -177.1118 56.2666 -179.6737 -60.1604 -55.7471 -177.3091 68.2683 57.366 -64.1959 -178.6186 -172.9301 65.5079 -48.9147 -63.4904 174.0504 58.1485 -174.2428 63.298 -52.6039 56.3901 -66.069 178.0291 -25.052 98.4228 -143.4505 96.0609 -140.4643 -22.3375 -149.3067 -25.8318 92.2949 68.3709 -169.0207 -52.3629 -170.4743 -47.8659 68.7918 -54.1034 68.5051 -174.8372 -34.6995 -157.5931 85.7045 -158.7781 78.3284 -38.3741 83.076 -39.8175 -156.52 -62.5427 57.8403 177.9315 61.3454 -178.2716 -58.1804 179.7228 -59.8942 60.197 -171.1803 69.1308 -51.3779 63.2057 -56.4832 -176.992 -54.1637 -173.8526 65.6386 -54.9697 64.9878 -174.9602 69.2472 -170.7954 -50.7433 -174.2384 -54.2809 65.7711 -29.1611 96.5517 -146.7241 93.1007 -141.1865 -24.4623 -150.1654 -24.4527 92.2715 -57.3915 -179.993 63.5895 67.3435 -55.258 -171.6754 -175.3106 62.0879 -54.3295 57.595 -63.3945 -179.797 175.5814 54.5919 -61.8106 -67.0401 171.9704 55.5679 55.1799 176.7138 -66.4322 177.2365 -61.2296 55.6243 -65.6177 55.9163 172.7702 -55.3217 -176.8664 66.2789 65.4727 -56.072 -172.9268 -177.377 61.0783 -55.7765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 18528 NPrTT= 91491 LenC2= 16165 LenP2D= 50036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.34D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00239 0.00265 0.00283 0.00307 0.00315 0.00399 0.00490 0.00541 0.00609 0.00725 0.00765 0.00841 0.01046 0.01238 0.01563 0.02088 0.02128 0.02332 0.02928 0.03099 0.03200 0.03308 0.03453 0.03611 0.03755 0.03944 0.04091 0.04262 0.04276 0.04414 0.04450 0.04557 0.04688 0.04732 0.04842 0.04886 0.04980 0.04985 0.05033 0.05228 0.05291 0.05312 0.05393 0.05431 0.05478 0.05490 0.05527 0.05586 0.05592 0.05799 0.05822 0.05899 0.06035 0.06582 0.06983 0.07088 0.07269 0.07876 0.07962 0.07974 0.07983 0.08303 0.08329 0.08432 0.08535 0.08714 0.08988 0.09107 0.09235 0.09578 0.10489 0.11801 0.11949 0.12325 0.12709 0.13178 0.13804 0.14782 0.14874 0.15564 0.15781 0.15914 0.15988 0.16000 0.16002 0.16005 0.16013 0.16044 0.16082 0.16224 0.17246 0.17613 0.17929 0.17952 0.18328 0.20744 0.21148 0.21600 0.22197 0.23598 0.25661 0.26552 0.27154 0.27257 0.27484 0.28028 0.28099 0.28245 0.28624 0.28736 0.28857 0.29137 0.29158 0.29816 0.29919 0.31029 0.31150 0.31346 0.31532 0.31622 0.31699 0.31762 0.31910 0.32054 0.32128 0.32401 0.32420 0.32494 0.32511 0.32707 0.32723 0.32847 0.32990 0.32996 0.33056 0.33084 0.33108 0.33171 0.33179 0.33387 0.33520 0.34043 0.34088 0.34207 0.34223 0.34234 0.34244 0.34245 0.34328 0.35553 0.38441 0.39307 0.39781 0.51908 1.01417 RFO step: Lambda=-5.58517509D-07. 1 2 3 0.00118873 0.00000157 0.00000000 0.00000180 0.00000152 0.00000152 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 A103 A104 A105 A106 A107 A108 A109 A110 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 D160 D161 D162 D163 D164 D165 2.82490 1.88168 2.80720 2.80825 2.81409 2.97115 2.94969 2.96339 2.09696 2.92642 2.96398 2.95544 2.09340 2.09353 2.91637 2.09011 2.09547 2.93960 2.92218 2.09896 2.09377 2.08865 2.93034 2.93108 2.09600 2.78632 2.08996 2.09315 2.08924 2.09275 2.09194 2.09068 2.08918 2.09086 2.08894 2.08767 2.09043 2.33500 2.91301 2.12394 2.08873 2.91372 2.09160 2.12423 2.78871 2.12220 2.09400 2.92138 2.09196 2.09231 2.92174 2.09188 2.09214 2.09079 2.09774 1.86660 1.94775 1.95971 1.93279 1.93458 2.03161 1.80062 1.95701 1.87571 1.84867 1.81522 1.91237 1.85573 1.95357 1.97777 1.94136 1.98392 1.88137 1.90976 1.91160 1.91836 1.85402 1.96191 1.90334 1.92134 1.92296 1.89308 1.85840 1.93677 1.96156 1.86479 1.93947 1.87821 1.87854 1.93610 1.92544 1.90678 1.91187 1.90380 1.87881 1.92361 2.01703 1.87300 1.91140 1.85669 1.87438 1.95614 1.93119 1.88778 1.91224 1.89972 1.87456 1.92184 1.94733 1.93628 1.89333 1.88136 1.88170 1.93221 1.94377 1.94236 1.87636 1.88387 1.88262 1.94655 1.96875 1.91825 1.87883 1.87059 1.87684 1.93584 1.93354 1.88890 1.90712 1.92190 1.87556 1.93424 1.89129 1.94023 1.92064 1.90290 1.87360 1.98101 1.94671 1.87831 1.89860 1.89599 1.85853 1.93336 1.90749 1.89656 1.93391 1.91187 1.87949 1.93327 1.89610 1.90850 1.91134 1.93313 1.88035 1.91962 1.93025 1.90913 1.92866 1.90836 1.86696 3.10131 3.17705 3.13199 3.14550 3.00582 -1.18619 0.91355 1.02980 -1.09129 3.13985 -3.07138 1.09071 -0.96134 -1.03047 -3.13950 1.08873 3.05581 0.94678 -1.10818 1.10625 -1.04583 -3.07830 -2.98674 1.14437 -0.88810 1.54711 -0.51591 -2.72855 -2.47205 1.74811 -0.46452 -0.45601 -2.51904 1.55152 -0.53270 -2.67054 1.57977 -2.83565 1.30970 -0.72318 1.42289 -0.71495 -2.74782 2.91354 -1.19138 0.89871 -1.11637 1.06189 -3.13120 0.92457 3.10283 -1.09026 -0.95134 -3.07365 1.20048 1.05291 -1.06939 -3.07845 -2.99808 1.16280 -0.84626 -0.98844 -3.12850 1.10586 -2.97168 1.17145 -0.87738 1.09246 -1.04760 -3.09643 -0.44320 1.74054 -2.48593 1.66220 -2.43725 -0.38054 -2.59032 -0.40658 1.65013 1.15271 -3.00870 -0.94663 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-0.00039 -0.00034 -0.00011 -0.00011 -0.00153 -0.00098 -0.00154 -0.00072 -0.00016 -0.00073 -0.00082 -0.00027 -0.00083 0.00050 0.00076 0.00060 0.00014 0.00040 0.00024 0.00009 0.00036 0.00020 0.00036 -0.00010 0.00027 0.00035 -0.00011 0.00026 0.00029 -0.00018 0.00020 -0.00039 0.00008 -0.00032 -0.00065 -0.00019 -0.00059 -0.00027 0.00019 -0.00021 -0.00026 -0.00011 -0.00021 0.00010 0.00026 0.00015 -0.00029 -0.00014 -0.00024 0.00088 0.00085 0.00096 0.00094 0.00091 0.00102 0.00111 0.00108 0.00119 0.00226 0.00234 0.00221 0.00217 0.00224 0.00211 0.00198 0.00205 0.00192 -0.00092 -0.00127 -0.00104 -0.00089 -0.00124 -0.00102 -0.00101 -0.00136 -0.00113 -0.00040 -0.00024 -0.00042 -0.00029 -0.00013 -0.00031 -0.00027 -0.00010 -0.00028 0.00000 0.00003 -0.00011 -0.00008 -0.00005 -0.00019 -0.00013 -0.00010 -0.00024 0.00009 0.00002 0.00014 -0.00001 -0.00007 0.00004 0.00008 0.00001 0.00013 0.00007 0.00008 -0.00002 0.00012 0.00014 0.00004 0.00009 0.00011 0.00000 2.82444 1.88162 2.80741 2.80845 2.81422 2.97108 2.94939 2.96309 2.09724 2.92656 2.96427 2.95525 2.09330 2.09347 2.91628 2.09003 2.09553 2.93949 2.92192 2.09913 2.09367 2.08860 2.93023 2.93102 2.09604 2.78626 2.08995 2.09317 2.08918 2.09254 2.09180 2.09053 2.08909 2.09065 2.08884 2.08758 2.09033 2.33462 2.91288 2.12406 2.08871 2.91377 2.09153 2.12432 2.78850 2.12230 2.09399 2.92134 2.09187 2.09229 2.92171 2.09188 2.09206 2.09069 2.09769 1.86686 1.94745 1.95934 1.93280 1.93475 2.03161 1.80071 1.95705 1.87550 1.84855 1.81440 1.91281 1.85586 1.95342 1.97795 1.94155 1.98408 1.88105 1.91002 1.91151 1.91830 1.85405 1.96195 1.90323 1.92150 1.92310 1.89286 1.85839 1.93699 1.96162 1.86490 1.93951 1.87797 1.87833 1.93568 1.92534 1.90694 1.91178 1.90400 1.87909 1.92364 2.01709 1.87321 1.91119 1.85663 1.87434 1.95621 1.93102 1.88821 1.91186 1.89944 1.87490 1.92246 1.94718 1.93620 1.89320 1.88104 1.88174 1.93227 1.94371 1.94229 1.87638 1.88393 1.88260 1.94658 1.96863 1.91842 1.87894 1.87053 1.87670 1.93582 1.93361 1.88871 1.90718 1.92209 1.87546 1.93419 1.89125 1.94040 1.92064 1.90282 1.87359 1.98085 1.94686 1.87807 1.89875 1.89584 1.85880 1.93318 1.90755 1.89664 1.93384 1.91191 1.87957 1.93324 1.89619 1.90856 1.91129 1.93303 1.88040 1.91974 1.93022 1.90902 1.92856 1.90831 1.86712 3.10228 3.17589 3.13175 3.14432 3.00962 -1.18280 0.91749 1.03031 -1.09089 3.14045 -3.07138 1.09060 -0.96124 -1.03071 -3.13969 1.08848 3.05628 0.94729 -1.10772 1.10860 -1.04367 -3.07641 -2.98506 1.14586 -0.88688 1.54755 -0.51544 -2.72835 -2.47139 1.74880 -0.46411 -0.45544 -2.51843 1.55184 -0.53316 -2.67113 1.57916 -2.83629 1.30892 -0.72397 1.42250 -0.71547 -2.74836 2.91380 -1.19134 0.89891 -1.11582 1.06223 -3.13072 0.92480 3.10285 -1.09010 -0.95114 -3.07322 1.20091 1.05230 -1.06978 -3.07884 -2.99843 1.16268 -0.84637 -0.98997 -3.12947 1.10432 -2.97240 1.17129 -0.87811 1.09163 -1.04787 -3.09726 -0.44270 1.74130 -2.48533 1.66234 -2.43685 -0.38030 -2.59022 -0.40622 1.65033 1.15307 -3.00881 -0.94635 -3.00340 -0.88209 1.18036 -0.97560 1.14571 -3.07502 -0.60980 -2.73905 1.49137 -2.80618 1.34776 -0.70501 1.42481 -0.70444 -2.75721 -1.07393 1.02964 3.12802 1.10869 -3.07093 -0.97254 -3.12252 -1.01895 1.07944 -3.02290 1.17362 -0.92766 1.02280 -1.06387 3.11804 -0.99759 -3.08426 1.09765 -1.15138 0.96563 3.05971 1.03310 -3.13308 -1.03900 3.04219 -1.12399 0.97009 -0.68608 1.49768 -2.77194 1.46012 -2.63931 -0.62574 -2.76945 -0.58569 1.42788 -0.98559 -3.12103 1.11545 1.15105 -0.98439 -3.03110 -3.07589 1.07185 -0.97486 0.98730 -1.11274 3.12244 3.07879 0.97875 -1.06926 -1.15385 3.02930 0.98129 0.94297 3.07802 -1.15318 3.06300 -1.08514 0.96685 -1.14895 0.98610 3.03808 -0.94432 -3.08035 1.15226 1.14669 -0.98934 -3.03991 -3.06513 1.08203 -0.96855 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000388 0.000031 0.006418 0.001189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.974442e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 4 42 15 16 17 4 6 9 22 5 10 7 23 24 8 25 26 8 11 27 28 29 12 13 30 14 31 32 33 34 35 36 37 38 39 40 41 21 18 43 44 19 45 46 21 51 52 20 47 48 20 49 50 53 54 1.4949 0.9957 1.4855 1.4861 1.4892 1.5723 1.5609 1.5682 1.1097 1.5486 1.5685 1.5639 1.1078 1.1078 1.5433 1.106 1.1089 1.5556 1.5463 1.1107 1.108 1.1053 1.5507 1.5511 1.1092 1.4745 1.106 1.1076 1.1056 1.1074 1.107 1.1063 1.1055 1.1064 1.1054 1.1047 1.1062 1.2356 1.5415 1.1239 1.1053 1.5419 1.1068 1.1241 1.4757 1.123 1.1081 1.5459 1.107 1.1072 1.5461 1.107 1.1071 1.1064 1.1101 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0004|-DE/DX = 0.0|-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 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 A103 A104 A105 A106 4 15 15 16 4 4 4 6 6 9 1 1 1 3 3 5 4 4 4 7 7 23 3 3 3 8 8 25 5 5 5 8 8 11 6 6 6 7 7 28 3 3 3 12 12 13 4 4 4 14 14 31 7 7 7 33 33 34 9 9 9 36 36 37 9 9 9 39 39 40 2 2 2 18 18 43 2 2 2 19 19 45 2 2 2 21 21 51 15 15 15 20 20 47 16 16 16 20 20 49 18 18 18 19 19 53 1 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 42 16 17 17 6 9 22 9 22 22 3 5 10 5 10 10 7 23 24 23 24 24 8 25 26 25 26 26 8 11 27 11 27 27 7 28 29 28 29 29 12 13 30 13 30 30 14 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 18 43 44 43 44 44 19 45 46 45 46 46 21 51 52 51 52 52 20 47 48 47 48 48 20 49 50 49 50 50 19 53 54 53 54 54 106.9481 111.598 112.2833 110.7407 110.8431 116.4029 103.1678 112.1286 107.4705 105.921 104.0045 109.571 106.3257 111.9314 113.318 111.2317 113.6701 107.7946 109.4215 109.5265 109.9139 106.2275 112.4092 109.0534 110.0846 110.1772 108.4656 106.4787 110.9685 112.3893 106.8447 111.1235 107.6134 107.6326 110.9303 110.3194 109.2507 109.5422 109.0796 107.648 110.215 115.5673 107.315 109.5149 106.3805 107.394 112.0783 110.6488 108.1617 109.5634 108.8457 107.4045 110.1134 111.5738 110.9407 108.48 107.7941 107.8134 110.7075 111.3701 111.2888 107.5075 107.9376 107.8661 111.5294 112.801 109.9079 107.6488 107.1769 107.5349 110.9156 110.7839 108.2262 109.2698 110.1168 107.4618 110.8235 108.363 111.1673 110.0445 109.028 107.3494 113.5035 111.5385 107.6195 108.782 108.6325 106.4859 110.7735 109.291 108.6648 110.8046 109.542 107.687 110.7683 108.6388 109.3493 109.512 110.7604 107.7359 109.9861 110.5949 109.3849 110.5042 109.3412 106.9688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A107 A108 A109 10 14 10 14 21 14 21 17 21 11 33 11 -1 -1 -2 177.692 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 182.0317 179.4501 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 D160 D161 D162 D163 D164 42 42 42 16 16 16 17 17 17 15 15 15 17 17 17 15 15 15 16 16 16 6 6 6 9 9 9 22 22 22 4 4 4 9 9 9 22 22 22 4 4 4 6 6 6 22 22 22 1 1 1 3 3 3 10 10 10 1 1 1 3 3 3 5 5 5 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 5 5 5 11 11 11 27 27 27 5 5 5 8 8 8 27 27 27 3 3 3 13 13 13 30 30 30 3 3 3 12 12 12 30 30 30 4 4 4 31 31 31 32 32 32 2 2 2 43 43 43 44 44 44 2 2 2 45 45 45 46 46 46 15 15 15 47 47 47 48 48 48 16 16 16 49 49 49 50 50 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 4 4 4 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 5 10 18 43 44 18 43 44 19 45 46 19 45 46 21 51 52 21 51 52 1 5 10 1 5 10 1 5 10 8 25 26 8 25 26 8 25 26 12 13 30 12 13 30 12 13 30 7 23 24 7 23 24 7 23 24 14 31 32 14 31 32 14 31 32 8 11 27 8 11 27 8 11 27 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 2 51 52 2 51 52 2 51 52 20 47 48 20 47 48 20 47 48 20 49 50 20 49 50 20 49 50 19 53 54 19 53 54 19 53 54 18 53 54 18 53 54 18 53 172.2206 -67.9639 52.3426 59.0034 -62.5262 179.9001 -175.9773 62.493 -55.0807 -59.0414 -179.8803 62.3796 175.0852 54.2463 -63.4938 63.3837 -59.9214 -176.3735 -171.1274 65.5675 -50.8845 88.6429 -29.5597 -156.3341 -141.6382 100.1592 -26.6152 -26.1276 -144.3302 88.8954 -30.5213 -153.0105 90.5141 -162.4705 75.0403 -41.4351 81.5258 -40.9634 -157.4387 166.9338 -68.2611 51.4924 -63.9631 60.8421 -179.4044 52.9739 177.779 -62.4675 -54.508 -176.1071 68.7824 60.3275 -61.2716 -176.3821 -171.7776 66.6233 -48.4872 -56.6334 -179.2496 63.3612 -170.2646 67.1191 -50.2701 62.5931 -60.0231 -177.4123 -25.3933 99.7256 -142.4332 95.2368 -139.6443 -21.8031 -148.4143 -23.2954 94.5458 66.0452 -172.3859 -54.2377 -172.1024 -50.5334 67.6147 -55.9142 65.6547 -176.1972 -34.9169 -156.9404 85.4677 -160.7448 77.2317 -40.3602 81.6511 -40.3724 -157.9643 -61.5167 59.0001 179.2346 63.5174 -175.9659 -55.7314 -178.8903 -58.3735 61.861 -173.2499 67.1945 -53.206 58.5484 -61.0072 178.5922 -57.2214 -176.777 62.8225 -66.0985 55.1929 175.1822 59.0681 -179.6406 -59.6513 174.1912 -64.5174 55.4719 -39.2567 85.8833 -158.7606 83.71 -151.15 -35.7939 -158.62 -33.4801 81.8761 -56.4471 -178.808 63.9343 65.9668 -56.3942 -173.6519 -176.2204 61.4187 -55.839 56.568 -63.7567 178.9091 176.406 56.0814 -61.2528 -66.1036 173.5717 56.2375 54.0234 176.3563 -66.0802 175.4976 -62.1696 55.394 -65.8342 56.4986 174.0622 -54.1095 -176.496 66.0206 65.6934 -56.6931 -174.1764 -175.6239 61.9896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.20939999999985 AuxInfo=1/0/N:12,13,11,20,14,18,19,21,8,6,10,15,16,17,5,9,7,3,4,2,1/E:(1,2)(6,7)(12,13)/CRV:5.2,8.2/rA:54ONCCCCCCCCCCCC2CCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s5;s6s7;s3;s4;s7;s9;s9;s10;s2;s2;s2;s15;s16;s18s19;s14s17;s3;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s15;s15;s16;s16;s18;s18;s19;s19;s17;s17;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6022103 0.1439159 0.1255689 -9.91209 -9.90612 -9.89516 -9.89301 -9.89046 -9.88963 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1.38053 0.04877 -0.00950 0.09535 -0.27602 0.06287 0.10807 -0.11057 0.02784 -0.00722 0.03942 0.14726 -0.10252 -0.19101 0.02457 0.16498 -0.00943 0.37049 0.07630 -0.08623 0.53570 0.12729 -0.38033 0.33802 -0.36685 -0.06646 -0.24394 0.18286 0.36254 0.94204 -0.38245 0.30570 0.10388 0.08686 -0.02155 0.20252 -0.68523 0.71473 0.38990 -0.10664 0.11221 -0.08933 0.78311 -0.38331 -0.21235 0.14574 -0.43827 0.33663 -0.07310 0.12476 0.24193 0.55525 0.36486 0.10477 -0.08523 0.81800 0.06657 -0.13763 -0.26221 -0.10751 0.12149 0.13516 0.06813 0.10818 0.05702 0.12929 0.36615 -0.53264 -0.60273 1.17836 -0.30961 -0.18344 0.16417 -0.49474 -0.07678 0.54141 0.10604 -0.26089 -0.35617 0.00987 0.07888 -0.14487 -0.43419 -0.54802 -1.27100 -0.22727 -0.02940 0.05089 0.27025 -0.01328 0.20847 -0.10169 0.29868 -0.96938 -0.79633 0.66803 1.70223 0.16283 1.42554 -0.27046 0.17556 -0.28227 -0.09207 -0.36985 -0.79575 0.09480 0.12410 -0.14722 0.04305 0.11785 0.30077 0.08646 0.08363 0.30586 -0.07870 0.09521 -0.36208 -0.40020 -0.05482 -0.00173 -0.00851 0.07439 -0.50563 -0.00495 0.07699 -0.02446 -0.04763 -0.04896 0.03766 -0.00307 0.03941 0.04124 -0.03032 -0.04962 -0.01835 -0.00941 0.04663 0.03128 0.04257 0.06352 -0.06180 -0.00736 0.00497 -0.00487 -0.01231 -0.06475 -0.00052 1 O 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 H 1S 2S 23 H 1S 2S 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 54 H 1S 2S 1 -1.2331 -0.1708 0.4871 1.3368 -120.1360 -129.6011 -134.9741 -0.1238 5.4579 0.8390 8.1011 -1.3641 -6.7370 -0.1238 5.4579 0.8390 -66.0769 -18.7810 3.4912 -13.1767 -22.2861 0.1862 -15.1493 -3.9001 3.0905 0.7284 -9265.5967 -2070.5980 -635.1517 92.3909 3.6016 80.0143 33.8771 28.3793 42.4432 -1863.0903 -1683.8996 -448.1086 15.3273 -0.4401 19.7184 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 0 258.20939999999985 AuxInfo=1/0/N:12,13,11,20,14,18,19,21,8,6,10,15,16,17,5,9,7,3,4,2,1/E:(1,2)(6,7)(12,13)/CRV:5.2,8.2/rA:54ONCCCCCCCCCCCC2CCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s5;s6s7;s3;s4;s7;s9;s9;s10;s2;s2;s2;s15;s16;s18s19;s14s17;s3;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s15;s15;s16;s16;s18;s18;s19;s19;s17;s17;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5931501 0.1351079 0.1188515 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= 263 263 264 265 266 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 18528 NPrTT= 91491 LenC2= 15984 LenP2D= 49266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.80D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 263 264 264 264 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -871.978378742468 -872.124627293771 -0.146248551303 -872.485963328178 -0.361336034407 -872.493556200768 -0.007592872590 -872.499425790057 -0.005869589289 -872.500122244134 -0.000696454077 -872.500267851656 -0.000145607522 -872.500276309535 -0.000008457878 -872.500734464301 -0.000458154767 -872.500735207705 -0.000000743403 -872.500735211077 -0.000000003373 -872.500735299036 -0.000000087959 -872.500735301772 -0.000000002736 -872.500735301932 -0.000000000160 -872.500735302038 -0.000000000106 -872.500735301999 0.000000000039 -872.500735302 16 8.683931548646e+02 -5.623870357691e+03 2.084783723581e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509977. IVT= 250498 IEndB= 250498 NGot= 939524096 MDV= 208640948 LenX= 208640948 LenY= 208564331 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.85141139e-01 -6.71870244e-02 1.91655773e-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 54 8 7 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 1 1 1 0.003055619 0.009761959 -0.023291757 -0.008354548 -0.006288468 -0.013047642 0.006697648 -0.003637026 -0.004370064 0.000296653 -0.007447080 0.003235820 0.001001015 -0.002798873 0.009510483 0.006547877 0.003551748 -0.001997919 -0.001282983 0.006582351 0.002502472 0.002672982 0.004705045 -0.004685155 -0.000793959 -0.007495888 -0.004466689 0.024617842 -0.008829862 0.006557998 -0.001332883 0.002437654 0.001837932 0.001281008 -0.001280154 -0.000205123 -0.001748222 -0.001661617 0.003547696 0.031487551 0.000235808 -0.000338933 0.007947343 0.000904909 0.011396857 0.006591054 0.000747239 0.011951861 -0.014033185 -0.000499139 0.011451500 0.004206634 0.004238789 -0.000797741 -0.004441030 -0.002242503 0.004202904 -0.003193127 0.005166304 0.001397433 -0.033801984 -0.006382364 -0.003141960 -0.003700771 -0.000780678 0.010180443 0.001172941 -0.001430413 -0.000334264 0.000683609 -0.001013727 -0.001643739 0.000290189 -0.000402345 -0.000220506 -0.001240611 0.002387830 0.000185523 -0.000375191 -0.001502032 -0.004608923 0.000634149 0.003022184 0.001987521 0.000074359 -0.000796181 0.003314743 0.002262008 0.005539075 0.002915735 -0.004639970 0.000770456 -0.007254835 -0.001575171 0.003659457 0.002579512 0.000195347 -0.002761792 -0.005571369 -0.006655290 -0.000506545 0.004471333 0.001470947 0.007497744 -0.001074969 0.003367319 -0.005848363 0.002591833 0.001866601 0.005418854 0.003254533 0.000309011 0.000830097 -0.007364403 0.002058805 0.003280761 0.002965407 -0.001431943 -0.000392694 0.004482089 0.004417284 -0.005048103 0.002289373 -0.016022247 -0.001702906 0.000831840 -0.003817326 -0.003022748 -0.004421722 -0.004208692 -0.001487178 -0.000055781 0.001119266 0.001327146 -0.002294738 -0.000458981 -0.000140735 -0.006157127 0.000583134 0.000767601 -0.002142470 -0.000288822 -0.001951020 -0.000441236 0.001258724 -0.000781234 -0.001623982 -0.002053439 -0.001041695 -0.000705109 -0.002512069 0.001556346 -0.001079934 0.000347168 0.005452606 -0.004526056 -0.000404593 0.000905029 0.000573859 -0.000147049 -0.001573631 -0.002352553 0.033801984 0.006271779 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -872.512757796459 -872.512884301511 -0.000126505052 -872.512883039706 0.000001261805 -872.513238083285 -0.000355043579 -872.513236536111 0.000001547174 -872.513238816350 -0.000002280239 -872.513238884876 -0.000000068526 -872.513238913726 -0.000000028850 -872.513238914376 -0.000000000649 -872.513238914514 -0.000000000139 -872.513238914513 0.000000000001 -872.513238915 11 8.677046308995e+02 -5.566304154879e+03 2.056393386578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509977. IVT= 250498 IEndB= 250498 NGot= 939524096 MDV= 208640948 LenX= 208640948 LenY= 208564331 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.742861 -13.989557 -9.953757 -9.943601 -9.917000 -9.916196 -9.912747 -9.906344 -9.904420 -9.900184 -9.891663 -9.889630 -9.889457 -9.889368 -9.887705 -9.880659 -9.880406 -9.878590 -9.877720 -9.870836 -9.869112 -0.912689 -0.843731 -0.750589 -0.726065 -0.713540 -0.710880 -0.678053 -0.673401 -0.660780 -0.637732 -0.610894 -0.607030 -0.596447 -0.558937 -0.553880 -0.542477 -0.529064 -0.492436 -0.488640 -0.454685 -0.449093 -0.439817 -0.430072 -0.422180 -0.418476 -0.410703 -0.397125 -0.392444 -0.391670 -0.387406 -0.382853 -0.375791 -0.361405 -0.358047 -0.353763 -0.351533 -0.345902 -0.343122 -0.336575 -0.333040 -0.327689 -0.323972 -0.314792 -0.306742 -0.300014 -0.296086 -0.286828 -0.280038 -0.277141 -0.275686 -0.272784 -0.270506 -0.268708 -0.256397 -0.250830 -0.243467 -0.230636 -0.223030 -0.201623 -0.165613 0.002392 0.019800 0.046913 0.074196 0.078945 0.083735 0.085125 0.093732 0.097853 0.101526 0.105313 0.111085 0.118005 0.119548 0.122714 0.129666 0.130320 0.132463 0.135204 0.138047 0.143030 0.146401 0.148813 0.154441 0.159571 0.161335 0.165180 0.167338 0.170339 0.174586 0.179071 0.181418 0.187725 0.189391 0.192503 0.194388 0.195252 0.196456 0.201767 0.205085 0.208061 0.211534 0.213002 0.218410 0.225716 0.228277 0.231392 0.235284 0.237144 0.241594 0.245234 0.251596 0.258948 0.264048 0.270797 0.274313 0.285404 0.286005 0.297569 0.301022 0.304369 0.307596 0.315910 0.320729 0.326735 0.330527 0.333837 0.339900 0.346139 0.348673 0.352303 0.354443 0.361840 0.370606 0.372580 0.377930 0.387399 0.396646 0.408482 0.409114 0.424510 0.429007 0.431950 0.432694 0.444923 0.454080 0.457306 0.470147 0.473468 0.475111 0.480609 0.485968 0.489797 0.502408 0.511646 0.519252 0.526743 0.532962 0.546589 0.555095 0.573083 0.577255 0.583335 0.589092 0.608365 0.618457 0.629040 0.666757 0.682268 0.710470 0.729959 0.745168 0.760295 0.795034 0.806875 0.836097 0.845337 0.856170 0.865427 0.881546 0.892374 0.900728 0.927484 0.929029 0.938852 0.954119 0.960000 0.965236 0.968599 0.979567 0.992854 1.002705 1.008242 1.020805 1.033977 1.041271 1.060459 1.064792 1.073380 1.079687 1.095311 1.101224 1.107625 1.113088 1.115755 1.132539 1.136681 1.146007 1.155015 1.161899 1.178729 1.182169 1.187408 1.200044 1.213259 1.219486 1.234946 1.240685 1.252034 1.260697 1.292312 1.318728 1.319785 1.330734 1.350764 1.365623 1.383723 1.411071 1.440635 1.460638 1.567236 1.572700 1.619398 1.793540 22.402322 22.502651 22.510819 22.549350 22.590151 22.591679 22.611410 22.627170 22.646728 22.662887 22.672777 22.676306 22.676882 22.680397 22.682849 22.701133 22.742072 22.750632 22.873997 31.548556 41.583122 29.117488 22.048990 15.960870 15.958043 15.958375 15.955460 15.957932 15.945821 15.957707 15.959449 15.957770 15.959795 15.958580 15.957616 15.957647 15.955592 15.956832 15.957270 15.956747 15.957240 15.956750 2.451644 1.697702 1.418255 1.443765 1.336253 1.517422 1.471361 1.580919 1.388332 1.542177 1.337129 1.527555 1.438349 1.405222 1.504732 1.348233 1.491910 1.316630 1.195675 1.295076 1.370451 1.170995 1.157139 1.065507 1.075260 1.062604 1.037370 1.078924 1.195429 1.122964 1.059687 1.041548 1.226321 1.066394 1.160129 1.048788 1.273956 1.085293 1.185387 1.050507 1.268216 1.222849 1.223182 1.172798 1.124231 1.164578 1.383035 1.108633 1.228000 1.409261 1.365798 1.366988 1.670126 1.317992 1.369110 1.481327 1.386067 1.231461 2.107282 1.656414 1.527007 1.414028 1.283601 1.169514 1.258280 1.100133 1.339427 1.139265 1.170862 1.155668 1.187352 1.043042 1.026324 1.104909 1.140862 1.287280 1.238967 1.280474 1.184185 1.189469 1.191621 1.394504 1.198832 1.287542 1.263194 1.083086 1.325077 1.043654 1.239572 1.058790 1.395609 1.219138 1.364698 1.325380 1.382138 1.338035 1.143435 1.436710 1.284971 1.231287 1.321665 1.352305 1.375288 1.331118 1.509170 1.421991 1.310238 1.281838 1.416180 1.493031 1.528202 1.397069 1.570951 1.295693 1.541250 1.526191 1.380377 1.610259 1.587745 1.506185 1.447400 1.468383 1.707791 1.589913 1.597843 1.535439 1.644837 1.843322 1.722309 1.477727 1.450757 1.782864 1.735133 1.872567 1.508106 1.931897 1.632312 1.624952 1.833122 2.238395 2.449354 1.852649 2.512428 2.494978 2.033233 2.075121 2.079052 2.147317 2.105162 2.184693 2.126187 2.186968 2.162136 2.152841 1.981352 1.955440 2.024468 1.956812 2.263179 2.158175 2.024330 2.099456 1.946565 1.961095 1.849121 1.659421 1.941607 1.989469 2.046885 2.095393 1.850060 1.781478 1.925648 2.249043 2.297665 2.774615 2.604791 2.721533 2.744229 2.632685 2.621221 3.272716 2.895701 3.033779 2.978839 2.969316 3.072826 3.139244 3.113134 2.911784 2.943168 3.032552 2.850222 2.951870 2.824924 2.868948 2.763156 2.758417 2.886899 2.809074 2.749048 2.823976 2.777348 2.649523 2.683219 2.888673 2.670957 2.772072 2.754128 2.771404 2.829463 2.757079 2.763645 2.773530 2.788374 2.893593 2.798623 2.866284 2.732524 2.732596 2.816341 2.819248 2.845778 2.823026 2.907973 2.839911 2.851845 2.882508 2.986944 2.855091 3.390809 3.778862 3.228055 5.158127 57.391874 57.415749 57.409244 57.414930 57.411493 57.400164 57.401302 57.404030 57.397808 57.394286 57.381902 57.382447 57.396459 57.389329 57.378610 57.381363 57.382548 57.390083 57.444767 80.073010 105.845100 8.677046308995D+02 PT6232.300S 2017-11-14T21:02:37.000+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 1 O 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 H 1S|2S|23 H 1S|2S|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|54 H 1S|2S 1.13230 0.85943 0.94094 0.92164 1.05314 1.33035 1.07777 0.26676 0.52242 0.36518 1.15957 0.83067 0.84322 0.79042 0.92783 0.88961 1.14262 0.10401 0.06568 0.31007 1.17433 0.81397 0.71847 0.62092 0.84350 0.86324 0.91051 -0.01457 0.01858 0.14928 1.17450 0.81379 0.74204 0.51742 0.89343 0.86395 0.74187 0.04644 -0.06257 -0.06507 1.17424 0.81402 0.71603 0.69311 0.91780 0.87113 0.89178 0.23203 0.06248 0.22520 1.17426 0.81414 0.72044 0.63742 0.89970 0.86392 0.90741 0.17541 0.10155 0.18851 1.17433 0.81413 0.72383 0.54227 0.86404 0.85765 0.89071 0.00482 0.03627 0.07177 1.17427 0.81415 0.72048 0.65016 0.86351 0.89337 0.91068 0.09559 0.16089 0.18127 1.17432 0.81410 0.72160 0.57854 0.86646 0.89128 0.85900 -0.00262 0.12883 0.00429 1.17420 0.81404 0.72436 0.67042 0.86904 0.90030 0.94271 0.09816 0.11801 0.25708 1.17424 0.81423 0.72689 0.70423 0.89249 0.91599 0.90917 0.18137 0.23625 0.21365 1.17422 0.81426 0.72448 0.70899 0.87644 0.92412 0.92156 0.15167 0.23316 0.24625 1.17421 0.81428 0.72423 0.69638 0.92216 0.92448 0.87735 0.22875 0.23375 0.14280 1.17444 0.81361 0.74742 0.26601 0.96421 0.80348 0.81781 0.07562 0.17505 0.16912 1.17434 0.81415 0.72934 0.64013 0.93438 0.82610 0.86638 0.18103 0.04384 0.15846 1.17435 0.81420 0.73152 0.62679 0.78670 0.91050 0.92690 0.06456 0.13124 0.20584 1.17429 0.81417 0.73365 0.63912 0.86678 0.85352 0.93991 0.07552 0.09973 0.22568 1.17427 0.81422 0.72371 0.62309 0.86904 0.88095 0.91650 0.07730 0.12878 0.18764 1.17428 0.81422 0.72370 0.62271 0.91159 0.85644 0.89759 0.16667 0.06082 0.17053 1.17428 0.81425 0.72388 0.61027 0.87263 0.89109 0.90086 0.09950 0.15126 0.16579 1.17444 0.81365 0.74681 0.28309 0.95878 0.81084 0.81589 0.07120 0.22288 0.19269 0.50619 0.24570 0.51623 0.25150 0.51254 0.24279 0.51713 0.26782 0.51723 0.29277 0.51579 0.28600 0.51815 0.28799 0.50910 0.26661 0.51657 0.27918 0.50626 0.27181 0.50310 0.24565 0.51503 0.27808 0.51761 0.26168 0.51644 0.26256 0.51565 0.26896 0.51672 0.25432 0.51576 0.26273 0.51530 0.27146 0.51927 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 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 54 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 1 O 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 H 1S|2S|23 H 1S|2S|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|54 H 1S|2S 1.13238 0.85938 0.94417 0.93754 1.04063 1.31998 1.06847 0.26877 0.52325 0.38133 1.15945 0.83080 0.83508 0.76647 0.92293 0.89176 1.18159 0.08026 0.04251 0.34285 1.17435 0.81399 0.71871 0.62706 0.83600 0.85876 0.91291 -0.02504 0.03344 0.11976 1.17456 0.81378 0.73915 0.54459 0.88100 0.85733 0.73121 0.07372 -0.06801 -0.04372 1.17428 0.81403 0.71757 0.68782 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0.20922 1.17429 0.81423 0.72378 0.62570 0.86286 0.88419 0.91315 0.07773 0.13416 0.18579 1.17429 0.81422 0.72374 0.62605 0.90658 0.85354 0.89917 0.15998 0.05902 0.17577 1.17430 0.81427 0.72384 0.61579 0.86838 0.88022 0.90458 0.10346 0.13642 0.17915 1.17450 0.81370 0.74825 0.32726 0.94190 0.79847 0.80438 0.03934 0.22913 0.19715 0.51257 0.25287 0.51589 0.26831 0.51299 0.25642 0.51651 0.27472 0.51646 0.28945 0.51883 0.28884 0.51586 0.29862 0.51078 0.25795 0.52126 0.27403 0.50911 0.25023 0.50613 0.24093 0.50968 0.27267 0.51196 0.27976 0.51166 0.27559 0.51115 0.27863 0.51244 0.26234 0.51132 0.27198 0.51127 0.27552 0.51480 0.27300 0.51086 0.27511 0.48354 0.18471 0.51005 0.32131 0.51699 0.25761 0.51710 0.27050 0.51010 0.32207 0.51347 0.29091 0.51176 0.28269 0.51204 0.28017 0.51384 0.29354 0.50632 0.27894 0.50920 0.25303 0.51546 0.26966 0.51302 0.29740 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 54 O N 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 H H H -0.475905 -0.053708 -0.069926 0.296395 -0.559914 -0.484368 0.031061 -0.454397 -0.052538 -0.563946 -0.758988 -0.748935 -0.729367 -0.058729 -0.362491 -0.368677 -0.408870 -0.395868 -0.392373 -0.400411 -0.074067 0.234566 0.215799 0.230590 0.208767 0.194091 0.192333 0.185518 0.231266 0.204707 0.240661 0.252936 0.217643 0.208282 0.212752 0.210220 0.225214 0.216705 0.213213 0.212196 0.214021 0.331752 0.168632 0.225400 0.212400 0.167824 0.195623 0.205547 0.207787 0.192621 0.214733 0.237768 0.214876 0.189580 0.00000 -4.29029431e-01 -2.55482582e-01 2.51724028e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0905 -0.6494 0.6398 1.4213 -119.2521 -129.5657 -135.6184 -0.5852 5.9340 1.5426 8.8933 -1.4203 -7.4730 -0.5852 5.9340 1.5426 -63.5030 -21.9872 5.1616 -11.1944 -23.3161 0.6213 -13.6967 -5.6260 3.2264 -0.9026 -9861.2582 -2087.3220 -659.6199 80.8364 -11.0349 65.3984 26.0183 3.7564 39.3741 -1962.1470 -1796.1562 -458.2829 16.1045 -3.9828 8.2678 0 -872.5132389 6.373E-9 5.468E-5 6.6119689,-1.0559701,-5.5559988,-0.4350575,4.4117604,1.1468764 C01 [X(C19H33N1O1)] -0.4290294 -0.2554826 0.251724 @ 0.000103159 -0.000097367 0.000076669 0.000057634 -0.000058764 0.000090132 -0.000019645 0.000091312 0.000060872 -0.000043391 0.000024533 0.000045786 -0.000045146 0.000058004 0.000023984 -0.000031129 -0.000070666 -0.000026190 -0.000040617 -0.000084796 -0.000019042 0.000004841 0.000085527 -0.000063940 -0.000082176 0.000093528 -0.000066485 0.000084562 -0.000055444 -0.000071742 0.000043652 -0.000040878 0.000059156 0.000042746 -0.000037225 -0.000006510 0.000042737 0.000002814 0.000014346 -0.000384293 -0.000002805 -0.000026327 -0.000046670 0.000052002 0.000012953 0.000021972 0.000005238 -0.000008161 0.000038779 0.000059938 -0.000045173 0.000041450 0.000026116 -0.000009503 -0.000042245 -0.000011656 0.000021801 -0.000020874 0.000011821 -0.000018828 0.000315283 -0.000050588 0.000067637 0.000043269 -0.000005385 -0.000080652 -0.000008555 0.000012710 -0.000044182 0.000026656 0.000025020 0.000008420 -0.000018383 -0.000012115 0.000016536 0.000004664 0.000015546 0.000024488 0.000020290 0.000042249 0.000042745 -0.000004853 -0.000036590 0.000037462 0.000005853 -0.000004731 0.000035601 0.000007972 -0.000030335 -0.000000530 -0.000046882 0.000024522 0.000011901 -0.000039601 -0.000024996 -0.000019521 -0.000028587 0.000057603 0.000018339 0.000061906 -0.000009224 -0.000039604 -0.000003272 -0.000053108 -0.000003316 -0.000029316 0.000040087 -0.000022430 -0.000028600 -0.000032156 -0.000006921 -0.000016624 0.000011726 0.000072061 -0.000017033 -0.000035610 -0.000008600 0.000035856 -0.000030418 -0.000028362 -0.000024910 0.000029371 0.000003486 -0.000001822 0.000038034 -0.000003447 0.000003180 0.000013434 -0.000047070 -0.000007584 -0.000015802 -0.000010988 -0.000000368 0.000013903 -0.000016496 -0.000031739 -0.000006456 -0.000026099 -0.000018082 -0.000023480 0.000016087 -0.000007446 -0.000002856 -0.000005060 -0.000002930 0.000009928 -0.000002227 0.000022448 0.000017918 -0.000012731 0.000009635 -0.000000915 -0.000052970 0.000013279 0.000009303 0.000018486 0.000020148 -0.000030817 0.000001339 0.000020799 -0.000007003 0.000012823 258.20939999999985 AuxInfo=1/0/N:12,13,11,20,14,18,19,21,8,6,10,15,16,17,5,9,7,3,4,2,1/E:(1,2)(6,7)(12,13)/CRV:5.2,8.2/rA:54ONCCCCCCCCCCCC2CCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s5;s6s7;s3;s4;s7;s9;s9;s10;s2;s2;s2;s15;s16;s18s19;s14s17;s3;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s15;s15;s16;s16;s18;s18;s19;s19;s17;s17;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000206420 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C19H33NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.20939999999985 0 1 AuxInfo=1/0/N:12,13,11,20,14,18,19,21,8,6,10,15,16,17,5,9,7,3,4,2,1/E:(1,2)(6,7)(12,13)/CRV:5.2,8.2/rA:54ONCCCCCCCCCCCC2CCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s5;s6s7;s3;s4;s7;s9;s9;s10;s2;s2;s2;s15;s16;s18s19;s14s17;s3;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s15;s15;s16;s16;s18;s18;s19;s19;s17;s17;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31825.inp" -scrdir="/scratch/" chk=000206420-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 000206420 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 16 14 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 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 2 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 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 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| 0.000395 0.000070 0.096777 0.023555 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.494167e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1769.6929172304 276 636 276 81 81 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 54 54 54 1.00e+00 60 F C19H33NO 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 0 258.20939999999985 AuxInfo=1/0/N:12,13,11,20,14,18,19,21,8,6,10,15,16,17,5,9,7,3,4,2,1/E:(1,2)(6,7)(12,13)/CRV:5.2,8.2/rA:54ONCCCCCCCCCCCC2CCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s5;s6s7;s3;s4;s7;s9;s9;s10;s2;s2;s2;s15;s16;s18s19;s14s17;s3;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s15;s15;s16;s16;s18;s18;s19;s19;s17;s17;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5931501 0.1351079 0.1188515 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= 18528 NPrTT= 91491 LenC2= 15984 LenP2D= 49266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.80D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 262 263 263 263 264 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -872.013358305956 -872.148479609886 -0.135121303930 -872.496407559831 -0.347927949945 -872.505188467994 -0.008780908163 -872.512516051556 -0.007327583562 -872.512852951527 -0.000336899971 -872.512872643821 -0.000019692293 -872.512886688430 -0.000014044609 -872.513268979286 -0.000382290857 -872.513269531240 -0.000000551954 -872.513269509577 0.000000021663 -872.513269695945 -0.000000186369 -872.513269745090 -0.000000049145 -872.513269746421 -0.000000001331 -872.513269746528 -0.000000000107 -872.513269746534 -0.000000000005 -872.513269747 16 8.677044337330e+02 -5.566303959736e+03 2.056393339026e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510445. IVT= 250966 IEndB= 250966 NGot= 939524096 MDV= 208640480 LenX= 208640480 LenY= 208563863 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= 38226 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523276 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741275068. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 2.69D+02 6.90D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 1.33D+02 4.40D+00. 162 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 4.95D-01 7.68D-02. 162 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 8.29D-05 7.73D-04. 65 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 5.72D-09 5.87D-06. 3 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 1.62D-13 2.20D-08. 1 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 2.39D-16 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 717 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.197 -2.736 200.022 1.511 -1.278 164.537 398.212 5.962 308.567 9.077 -3.468 299.403 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6181.400S 2017-11-14T21:28:35.000+01:00 -18.74288 -13.98956 -9.95377 -9.94360 -9.91700 -9.91620 -9.91275 -9.90634 -9.90442 -9.90019 -9.89167 -9.88963 -9.88945 -9.88937 -9.88770 -9.88066 -9.88041 -9.87859 -9.87772 -9.87083 -9.86911 -0.91270 -0.84373 -0.75059 -0.72606 -0.71354 -0.71088 -0.67805 -0.67340 -0.66078 -0.63773 -0.61089 -0.60703 -0.59645 -0.55894 -0.55388 -0.54248 -0.52907 -0.49244 -0.48864 -0.45469 -0.44910 -0.43982 -0.43007 -0.42218 -0.41848 -0.41070 -0.39712 -0.39244 -0.39167 -0.38741 -0.38285 -0.37579 -0.36140 -0.35805 -0.35376 -0.35153 -0.34590 -0.34312 -0.33657 -0.33304 -0.32769 -0.32397 -0.31479 -0.30674 -0.30001 -0.29609 -0.28683 -0.28004 -0.27714 -0.27569 -0.27278 -0.27050 -0.26871 -0.25640 -0.25083 -0.24347 -0.23064 -0.22303 -0.20163 -0.16562 0.00239 0.01980 0.04692 0.07420 0.07894 0.08373 0.08512 0.09373 0.09785 0.10153 0.10531 0.11108 0.11800 0.11955 0.12272 0.12967 0.13032 0.13246 0.13520 0.13805 0.14303 0.14640 0.14881 0.15444 0.15957 0.16133 0.16518 0.16734 0.17034 0.17459 0.17907 0.18142 0.18773 0.18939 0.19250 0.19439 0.19525 0.19646 0.20177 0.20509 0.20806 0.21153 0.21300 0.21841 0.22571 0.22828 0.23139 0.23528 0.23715 0.24160 0.24523 0.25160 0.25895 0.26405 0.27080 0.27431 0.28541 0.28600 0.29757 0.30102 0.30437 0.30760 0.31591 0.32073 0.32673 0.33053 0.33383 0.33990 0.34613 0.34867 0.35230 0.35444 0.36183 0.37061 0.37258 0.37793 0.38740 0.39665 0.40848 0.40911 0.42449 0.42900 0.43195 0.43269 0.44491 0.45408 0.45729 0.47014 0.47347 0.47511 0.48061 0.48597 0.48979 0.50240 0.51165 0.51926 0.52674 0.53296 0.54659 0.55509 0.57308 0.57725 0.58334 0.58908 0.60835 0.61845 0.62903 0.66676 0.68226 0.71045 0.72995 0.74517 0.76029 0.79503 0.80688 0.83609 0.84533 0.85616 0.86542 0.88154 0.89237 0.90073 0.92748 0.92903 0.93885 0.95412 0.96000 0.96524 0.96860 0.97957 0.99285 1.00271 1.00824 1.02081 1.03398 1.04127 1.06046 1.06479 1.07338 1.07969 1.09531 1.10122 1.10763 1.11308 1.11575 1.13254 1.13668 1.14601 1.15501 1.16190 1.17873 1.18216 1.18741 1.20004 1.21326 1.21947 1.23494 1.24069 1.25203 1.26070 1.29231 1.31873 1.31979 1.33073 1.35076 1.36563 1.38372 1.41107 1.44064 1.46064 1.56723 1.57270 1.61940 1.79353 22.40232 22.50265 22.51082 22.54935 22.59015 22.59168 22.61141 22.62717 22.64673 22.66288 22.67278 22.67631 22.67688 22.68039 22.68285 22.70113 22.74207 22.75063 22.87400 31.54855 41.58311 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 54 O N 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 H H H -0.475835 -0.053737 -0.070054 0.296265 -0.559825 -0.484306 0.031076 -0.454351 -0.052634 -0.564009 -0.758965 -0.748854 -0.729342 -0.058696 -0.362515 -0.368702 -0.408789 -0.395902 -0.392342 -0.400391 -0.074105 0.234632 0.215799 0.230580 0.208746 0.194068 0.192312 0.185513 0.231268 0.204741 0.240669 0.252943 0.217632 0.208275 0.212749 0.210214 0.225200 0.216688 0.213211 0.212202 0.214025 0.331759 0.168633 0.225415 0.212399 0.167846 0.195627 0.205565 0.207784 0.192606 0.214721 0.237740 0.214875 0.189578 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 O N C C C C C C C C C C C C C C C C C C C -0.144076 -0.053737 0.164577 0.296265 -0.113446 -0.081492 0.223388 -0.037570 0.152107 -0.070398 -0.120310 -0.096752 -0.089904 -0.058696 0.031533 0.011543 0.043672 0.005291 0.008047 0.004062 -0.074105 0.00000 -4.26105332e-01 -2.71953465e-01 2.39186606e-01 2.76196833e+02 -2.73615776e+00 2.00021867e+02 1.51121921e+00 -1.27783591e+00 1.64536790e+02 -10.6923 -5.7786 -1.1150 -0.0002 0.0007 0.0008 16.1765 22.0399 31.9337 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9945 21.1437 31.7233 54.5151 62.1536 70.2862 98.8867 132.7336 134.9819 160.7742 194.4387 202.2235 215.7464 232.9643 242.3466 243.1650 247.2141 266.7322 277.1782 286.2637 291.9572 306.7158 309.9095 345.2578 355.9250 360.6471 373.7272 385.4272 396.6032 407.4815 414.0181 447.0452 448.2426 477.4405 496.9937 540.8735 570.7367 588.1549 643.1912 709.2710 752.0700 783.3295 792.9415 806.6370 809.0197 849.3841 850.8676 854.2955 857.5045 874.9667 907.2609 908.9406 932.2881 948.6127 956.0801 959.1420 960.5923 973.2520 975.6139 989.2081 993.5633 1028.8159 1044.7911 1047.6845 1069.6274 1079.0326 1082.9676 1093.6249 1109.1398 1121.0207 1131.2937 1136.4562 1143.8571 1151.4355 1153.6520 1165.7135 1186.8146 1192.6380 1201.7534 1212.7194 1217.8554 1248.9968 1252.7454 1263.3494 1265.6239 1270.4629 1277.3153 1286.7158 1303.3032 1309.2923 1311.6825 1323.1713 1327.8123 1331.2392 1333.9332 1339.7586 1344.5361 1345.3882 1348.4250 1352.3469 1359.6303 1360.0703 1375.6643 1377.9379 1387.3846 1397.5353 1438.2551 1450.2099 1452.4864 1459.1370 1460.8481 1462.7111 1464.4470 1466.2224 1466.9988 1469.2386 1474.0809 1479.3355 1480.0078 1481.5041 1485.7809 1491.0408 2270.4861 2811.2246 2814.7042 2829.5802 2953.2221 2963.4252 2965.6524 2969.1138 2970.7689 2973.1776 2978.7729 2979.3196 2982.3554 2985.9920 2986.5230 2987.2363 2988.1832 2996.8234 3016.9293 3028.9758 3030.0378 3036.0970 3036.5635 3043.2893 3047.5919 3052.9481 3055.5424 3056.0285 3063.1920 3066.4831 3070.5416 3071.4086 3076.0391 3483.0695 3.6087 4.0993 3.0578 2.7508 3.1470 3.8020 2.5727 3.3407 2.9588 3.6800 2.6535 1.2161 2.7253 2.0614 1.5475 1.3861 1.1443 2.1343 3.0899 2.6962 2.5841 3.2139 3.3783 2.3407 2.0639 3.0759 2.6971 1.8056 1.5463 3.7328 2.4653 2.4651 2.8719 2.6596 2.4715 2.4684 2.2475 2.7321 3.2491 3.3250 3.7501 3.4907 2.9704 1.5761 2.7727 2.1621 2.2084 1.6442 1.8929 1.8696 1.8754 1.3471 1.8674 1.5314 1.4988 1.8937 1.2938 1.9936 1.8412 2.5073 2.0416 2.3748 2.2188 1.5455 1.9218 1.4641 2.2995 2.3255 2.2882 2.5851 1.4949 2.2815 2.3839 1.3669 2.2670 2.6828 1.8595 1.2941 1.4273 1.5148 1.2146 1.4064 1.3523 1.2296 1.3843 1.2908 1.3521 1.3691 1.3169 1.3064 1.3775 1.4232 1.2962 1.3529 1.4020 1.4234 1.4471 1.5394 1.5000 1.4127 1.5451 1.4260 1.2214 1.2100 1.4636 1.2066 1.0861 1.0826 1.0886 1.0725 1.0863 1.0799 1.0933 1.0776 1.0591 1.0641 1.0561 1.0754 1.0842 1.0563 1.0484 1.0556 11.7248 1.0707 1.0715 1.0690 1.0797 1.0365 1.0630 1.0704 1.0429 1.0610 1.0457 1.0630 1.0685 1.0671 1.0626 1.0605 1.0634 1.0844 1.0866 1.0984 1.0908 1.0939 1.0987 1.0995 1.1033 1.1005 1.0996 1.1035 1.0995 1.0990 1.0987 1.0992 1.0981 1.0650 0.0002 0.0011 0.0018 0.0048 0.0072 0.0111 0.0148 0.0347 0.0318 0.0560 0.0591 0.0293 0.0747 0.0659 0.0536 0.0483 0.0412 0.0895 0.1399 0.1302 0.1298 0.1781 0.1912 0.1644 0.1540 0.2357 0.2220 0.1580 0.1433 0.3652 0.2490 0.2903 0.3400 0.3572 0.3597 0.4255 0.4313 0.5568 0.7919 0.9855 1.2497 1.2620 1.1004 0.6042 1.0692 0.9190 0.9420 0.7070 0.8201 0.8433 0.9095 0.6557 0.9563 0.8119 0.8072 1.0264 0.7034 1.1126 1.0325 1.4455 1.1874 1.4810 1.4270 0.9995 1.2955 1.0044 1.5890 1.6387 1.6585 1.9141 1.1272 1.7361 1.8377 1.0677 1.7777 2.1479 1.5432 1.0845 1.2145 1.3125 1.0614 1.2926 1.2504 1.1563 1.3065 1.2275 1.2997 1.3355 1.3179 1.3194 1.3964 1.4681 1.3465 1.4127 1.4699 1.5053 1.5413 1.6417 1.6069 1.5222 1.6829 1.5542 1.3619 1.3536 1.6598 1.3884 1.3237 1.3415 1.3531 1.3454 1.3659 1.3612 1.3815 1.3650 1.3429 1.3534 1.3521 1.3866 1.3992 1.3660 1.3636 1.3826 35.6117 4.9855 5.0015 5.0429 5.5481 5.3632 5.5082 5.5594 5.4231 5.5260 5.4669 5.5593 5.5995 5.6060 5.5843 5.5756 5.5944 5.7378 5.8269 5.9374 5.9005 5.9412 5.9686 5.9997 6.0376 6.0434 6.0486 6.0721 6.0783 6.0888 6.1033 6.1093 6.1217 7.6121 0.1004 0.0678 0.4734 0.0593 0.4275 0.1417 0.4172 0.1430 1.6619 0.7298 0.7362 0.1024 1.2911 3.9299 1.1361 1.5709 1.0371 0.0550 5.3556 2.9416 2.9025 5.5889 1.5665 5.7954 25.9387 1.3660 1.0264 3.0260 57.8763 7.1881 20.5847 22.8368 1.7306 4.0697 1.2332 0.3084 1.0829 6.8249 10.7501 0.9808 10.3568 5.4112 3.3915 0.9163 8.0996 5.5348 2.2691 5.2844 5.5169 3.4966 2.2960 1.9778 3.5922 7.0792 3.4482 26.3431 3.2305 3.2276 3.3875 34.8590 7.6543 0.7320 9.7838 0.2286 8.3306 7.2107 10.5437 25.7255 11.2218 6.4637 2.3712 7.1107 2.2151 11.4614 0.9934 14.1153 5.7994 5.6162 7.2737 7.7370 7.3196 9.4046 1.6971 2.5391 10.8850 15.5924 9.5825 7.3125 3.1712 2.3426 6.0820 31.3499 25.7618 4.4041 12.7934 0.6148 2.8123 11.7182 1.1973 3.6636 10.6129 5.1432 10.5260 20.7862 6.7414 19.2531 5.7402 7.2447 4.0358 2.0143 12.7707 7.7358 10.9613 2.4996 1.4709 5.4358 17.1629 4.6749 3.6007 8.5888 11.2951 12.5567 3.7861 25.5483 48.5396 232.5353 22.0559 43.8044 37.7847 48.6045 12.9148 12.8230 40.4691 47.7240 6.2209 40.6520 15.1620 41.9992 41.0010 12.3744 74.3901 90.2393 30.0249 34.6689 42.8318 11.7596 18.9149 38.9739 29.1921 96.0077 19.4111 35.2313 60.2205 60.8711 74.9259 8.4663 8 7 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 1 1 1 -0.06 0.02 0.06 0.01 0.01 0.03 -0.02 0.02 -0.02 -0.01 0.00 0.04 0.02 -0.03 0.08 -0.02 0.01 0.01 -0.01 -0.02 0.10 -0.03 0.01 0.06 0.02 0.01 -0.09 0.01 -0.01 0.03 -0.03 -0.02 0.15 0.00 0.02 -0.16 0.10 -0.03 -0.09 0.01 -0.02 0.07 0.01 -0.04 -0.07 0.00 0.02 0.04 0.00 -0.04 0.12 0.00 0.02 -0.18 -0.01 0.08 -0.06 0.00 0.02 -0.18 0.01 -0.03 0.10 -0.06 0.05 -0.03 0.06 -0.04 0.05 0.03 -0.04 0.12 -0.03 0.03 -0.02 0.01 -0.02 0.00 0.02 -0.04 0.10 -0.04 0.01 0.07 -0.07 0.03 0.07 0.01 0.01 -0.09 0.05 -0.02 0.01 -0.01 0.01 0.00 -0.05 0.00 0.14 -0.01 -0.05 0.17 -0.05 -0.02 0.17 0.02 0.02 -0.20 0.01 0.02 -0.17 -0.06 0.04 -0.16 0.14 -0.05 -0.09 0.12 -0.02 -0.03 0.11 -0.05 -0.13 -0.06 0.01 0.10 0.03 -0.13 -0.08 0.01 -0.04 -0.07 0.00 0.06 0.12 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