Gaussian 09 GINC-KIMIK2021 CBGUSER 000228201 EM64L-G09RevD.01 7-Jan-2018 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 306.2075999999998 0 1 AuxInfo=1/0/N:23,24,16,11,12,21,15,17,22,18,19,10,20,8,9,6,7,13,14,5,1,2,3,4/E:(1,2)(4,5)(14,15)(16,17)(18,19)(21,22)/CRV:4.3,5.3,18.3,19.3,21.1,22.1/rA:53O1O1OONCCCCCC3C3C3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s8;s9s11;s1s5s6;s2s5s7;s5;s15;s3s16;s3;s4s18;;s20;s4s21;s20;s20;s6;s7;s8;s9;s10;s10;s11;s12;s15;s15;s16;s16;s17;s17;s18;s18;s20;s19;s19;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20412.inp" -scrdir="/scratch/" chk=000228201.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 000228201 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 20 20 21 21 21 22 22 23 23 23 24 24 24 13 14 17 18 19 22 13 14 15 7 8 13 25 9 14 26 10 11 27 10 12 28 29 30 12 31 32 16 33 34 17 35 36 37 38 19 39 40 42 43 21 23 24 41 22 44 45 46 47 48 49 50 51 52 53 1.2067 1.205 1.4545 1.4479 1.4458 1.4523 1.4316 1.4336 1.4832 1.5711 1.5658 1.5238 1.1066 1.5657 1.5236 1.1067 1.564 1.5336 1.0934 1.5638 1.5338 1.0936 1.0959 1.1038 1.3464 1.0709 1.0709 1.5345 1.1158 1.1146 1.5274 1.1071 1.1161 1.1066 1.1032 1.5306 1.1067 1.1023 1.1017 1.1065 1.5432 1.5343 1.5341 1.1199 1.5271 1.1051 1.1123 1.1034 1.1032 1.0954 1.0953 1.0949 1.0954 1.0949 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A107 17 19 13 13 14 7 7 7 8 8 13 6 6 6 9 9 14 6 6 6 10 10 11 7 7 7 10 10 12 8 8 8 9 9 29 8 8 12 9 9 11 1 1 5 2 2 5 5 5 5 16 16 33 15 15 15 17 17 35 3 3 3 16 16 37 3 3 3 19 19 39 4 4 4 18 18 42 21 21 21 23 23 24 20 20 20 22 22 44 4 4 4 21 21 46 20 20 20 48 48 49 20 20 20 51 51 52 3 4 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 12 12 12 13 13 13 14 14 14 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 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 22 14 15 15 8 13 25 13 25 25 9 14 26 14 26 26 10 11 27 11 27 27 10 12 28 12 28 28 9 29 30 29 30 30 12 31 31 11 32 32 5 6 6 5 7 7 16 33 34 33 34 34 17 35 36 35 36 36 16 37 38 37 38 38 19 39 40 39 40 40 18 42 43 42 43 43 23 24 41 24 41 41 22 44 45 44 45 45 21 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 113.6529 113.7329 113.3965 122.9965 122.6004 103.0314 105.6275 113.255 112.5965 111.6781 110.3508 103.0311 105.7327 113.2307 112.6243 111.649 110.2839 101.2591 104.991 114.5439 99.8087 117.1819 116.7894 101.383 104.8474 114.5769 99.7829 117.1719 116.8062 93.4501 113.5007 114.4785 113.3821 114.9944 106.9066 107.6667 122.27 130.0613 107.6656 122.2607 130.0711 123.6105 128.7862 107.5743 123.5483 128.9481 107.4745 111.9263 107.9688 108.2228 109.8209 110.9507 107.8129 113.5586 109.2393 109.8833 110.2188 108.4528 105.148 103.7948 108.6774 108.4918 113.2781 112.2981 109.9752 104.1941 111.3202 107.7152 110.4656 113.2836 109.736 103.4291 108.9294 110.4021 113.0132 110.8339 110.0381 110.0662 111.2918 107.9401 110.3907 108.4162 108.6461 112.9677 110.3922 109.2506 109.9571 108.0565 105.945 103.8026 108.53 109.1453 112.0997 113.2391 109.7471 111.3901 111.1753 111.8282 107.2979 107.5959 107.3232 111.1324 111.5168 111.7499 107.3287 107.2991 107.5836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D160 D161 D162 18 18 18 17 17 17 22 22 22 19 19 19 14 14 15 15 13 13 15 15 13 13 13 14 14 14 8 8 8 13 13 13 25 25 25 7 7 7 13 13 13 25 25 25 7 7 8 8 25 25 6 6 6 14 14 14 26 26 26 6 6 9 9 26 26 6 6 6 11 11 11 27 27 27 6 6 10 10 27 27 7 7 7 12 12 12 28 28 28 7 7 10 10 28 28 8 8 31 31 5 5 5 33 33 33 34 34 34 15 15 15 35 35 35 36 36 36 3 3 3 39 39 39 40 40 40 23 23 23 24 24 24 41 41 41 21 21 21 24 24 24 41 41 41 21 21 21 23 23 23 41 41 41 20 20 20 44 44 44 45 45 45 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 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 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 17 17 17 18 18 18 19 19 19 22 22 22 13 13 13 13 14 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 22 22 22 22 22 16 37 38 19 39 40 18 42 43 21 46 47 1 6 1 6 2 7 2 7 16 33 34 16 33 34 9 14 26 9 14 26 9 14 26 10 11 27 10 11 27 10 11 27 1 5 1 5 1 5 10 12 28 10 12 28 10 12 28 2 5 2 5 2 5 9 29 30 9 29 30 9 29 30 12 31 12 31 12 31 8 29 30 8 29 30 8 29 30 11 32 11 32 11 32 9 32 9 32 17 35 36 17 35 36 17 35 36 3 37 38 3 37 38 3 37 38 4 42 43 4 42 43 4 42 43 22 44 45 22 44 45 22 44 45 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 4 46 47 4 46 47 4 46 47 -179.1273 60.0387 -59.5182 154.6982 35.629 -84.7164 171.5343 -68.0149 52.9182 -177.9968 62.6013 -56.9741 -177.1732 4.6343 -8.3952 173.4124 177.4164 -4.3885 8.5878 -173.2171 -87.1457 151.8695 35.4238 80.6141 -40.3708 -156.8165 0.2907 118.6775 -120.468 -118.0215 0.3653 121.2198 121.0975 -120.5157 0.3388 -36.2862 67.1953 -163.3682 77.0309 -179.4876 -50.0511 -158.1638 -54.6823 74.7541 179.0566 -2.8746 67.3393 -114.5919 -58.1897 119.8791 35.8171 -67.6379 162.9961 -77.6345 178.9104 49.5444 157.6503 54.1953 -75.1707 -179.6672 2.2671 -67.8783 114.056 57.5815 -120.4842 56.841 174.2124 -62.6672 -50.7412 66.6303 -170.2494 -177.8238 -60.4524 62.6679 -70.7616 108.7711 33.7999 -146.6674 161.1458 -19.3215 -56.6846 -174.1552 62.4 50.7705 -66.7001 169.8551 177.8486 60.378 -63.0668 70.7294 -108.7441 -33.9201 146.6064 -161.2436 19.283 0.0715 179.4897 -179.4122 0.0059 69.1435 -167.3859 -52.5173 -170.9502 -47.4796 67.389 -51.8595 71.6112 -173.5202 -107.9854 9.6991 135.0349 129.0807 -113.2348 12.101 14.4693 132.1538 -102.5103 -140.0547 102.3142 -21.7382 -20.4055 -138.0367 97.911 103.1671 -14.4641 -138.5165 -165.0278 71.3965 -44.724 72.2568 -51.3189 -167.4394 -46.8775 -170.4532 73.4263 60.2783 179.8949 -60.1615 -176.4776 -56.861 63.0826 -57.5781 62.0385 -178.0179 -178.1508 -58.4393 62.0186 59.3206 179.0321 -60.51 -59.4389 60.2726 -179.2695 87.4785 -155.588 -30.7526 -148.7061 -31.7727 93.0628 -33.5057 83.4278 -151.7368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 20503 NPrTT= 102969 LenC2= 16807 LenP2D= 51280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.62D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00231 0.00251 0.00313 0.00328 0.00398 0.00453 0.00551 0.00736 0.00852 0.00955 0.00982 0.01044 0.01155 0.01322 0.01505 0.01565 0.01600 0.02001 0.02250 0.02908 0.03104 0.03237 0.03417 0.03514 0.04095 0.04113 0.04386 0.04434 0.04676 0.04727 0.04799 0.04802 0.04842 0.04894 0.04935 0.05218 0.05245 0.05264 0.05312 0.05341 0.05386 0.05439 0.05456 0.05491 0.05505 0.05534 0.05729 0.05759 0.05832 0.05901 0.06146 0.06486 0.06759 0.06955 0.07857 0.08137 0.08664 0.08810 0.09579 0.09774 0.10911 0.11037 0.11141 0.11404 0.11457 0.11735 0.12222 0.12568 0.12794 0.13564 0.13644 0.13669 0.13983 0.15561 0.15801 0.15975 0.15990 0.15997 0.16002 0.16011 0.16019 0.16754 0.16898 0.17011 0.20086 0.21804 0.21952 0.22013 0.22124 0.22177 0.22640 0.22945 0.23099 0.24141 0.24703 0.24786 0.24984 0.25102 0.25390 0.26096 0.26551 0.27010 0.28460 0.28777 0.28888 0.29071 0.29159 0.29422 0.29828 0.29865 0.30050 0.31520 0.31647 0.31994 0.32051 0.32179 0.32397 0.32923 0.32941 0.32957 0.32977 0.32983 0.33023 0.33158 0.33307 0.33317 0.33337 0.33356 0.33511 0.33709 0.34140 0.34189 0.34196 0.34219 0.34233 0.34252 0.34404 0.34450 0.34534 0.35054 0.36225 0.37124 0.37337 0.37877 0.38212 0.38704 0.39480 0.40121 0.49308 0.86740 1.01492 1.35180 RFO step: Lambda=-1.45699769D-07. 1 2 3 0.00144161 0.00000309 0.00000000 0.00000059 0.00000004 0.00000004 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 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 2.37210 2.37423 2.78009 2.77793 2.76530 2.78020 2.67851 2.67664 2.78210 2.95325 3.00128 2.89557 2.08244 3.00083 2.89187 2.08263 2.95265 2.90236 2.07777 2.95029 2.90293 2.07709 2.08336 2.08565 2.58058 2.06590 2.06582 2.92216 2.08784 2.08861 2.89630 2.09384 2.08864 2.10209 2.10342 2.88765 2.10047 2.09661 2.09849 2.10161 2.93345 2.92295 2.92403 2.09376 2.89562 2.09846 2.09353 2.10406 2.10308 2.09055 2.09015 2.09399 2.08990 2.08866 2.09385 1.93593 1.96260 1.97591 2.16590 2.14104 1.79720 1.83802 2.00072 1.98767 1.93563 1.90316 1.80123 1.83427 2.00082 1.98213 1.93938 1.90407 1.75572 1.83364 1.97723 1.75343 2.06215 2.04268 1.75355 1.83407 1.98021 1.75325 2.05899 2.04425 1.63823 1.95597 1.98721 1.95272 2.00224 1.91514 1.87368 2.17788 2.22765 1.87375 2.17775 2.22768 2.16908 2.22788 1.88600 2.16283 2.22977 1.89053 2.00184 1.86021 1.86642 1.90271 1.92433 1.90557 2.01410 1.86379 1.92065 1.88483 1.91008 1.86374 1.90819 1.91424 1.89801 1.93291 1.91968 1.89043 1.87821 1.92578 1.92391 1.90478 1.93291 1.89830 1.85594 1.92995 1.93519 1.93266 1.91778 1.89258 1.91971 1.95779 1.87081 1.92890 1.89439 1.89005 2.00405 1.90790 1.90460 1.89003 1.88511 1.86736 1.88343 1.91017 1.91387 1.92791 1.94660 1.88183 1.94246 1.94008 1.93529 1.88275 1.88146 1.87919 1.93236 1.95516 1.93406 1.87406 1.87991 1.88539 3.09891 0.97639 -1.08798 3.05713 0.98055 -1.11644 -3.09136 -0.99221 1.10769 -3.12007 1.06443 -0.99650 3.12250 0.00168 0.00817 -3.11264 -3.13729 -0.00658 -0.02253 3.10818 -1.68390 2.49194 0.45545 1.48747 -0.61988 -2.65637 -0.00131 2.08003 -2.11281 -2.08863 -0.00729 2.08305 2.10283 -2.09902 -0.00867 -0.63200 1.18288 -2.85016 1.34852 -3.11978 -0.86964 -2.78018 -0.96529 1.28485 -3.11615 0.00376 1.21102 -1.95226 -0.96100 2.15891 0.63451 -1.17959 2.84900 -1.34146 3.12761 0.87302 2.78726 0.97315 -1.28145 3.13864 0.00847 -1.18854 1.96448 0.98510 -2.14507 1.00522 3.02103 -1.07556 -0.87379 1.14203 -2.95457 -3.11729 -1.10148 1.08511 -1.23709 1.81495 0.57950 -2.65164 2.83562 -0.39552 -1.00452 -3.02306 1.06396 0.87435 -1.14420 2.94283 3.11769 1.09915 -1.09701 1.23220 -1.81954 -0.58213 2.64932 -2.83503 0.39641 0.00129 3.04967 -3.04742 0.00096 1.25587 -2.93245 -0.91589 -2.94354 -0.84867 1.16789 -0.85189 1.24298 -3.02364 -1.39166 0.71955 2.80858 2.80821 -1.36377 0.72526 0.78560 2.89681 -1.29735 -2.99379 1.19200 -0.89833 -0.90382 -3.00122 1.19163 1.18544 -0.91196 -3.00229 -3.00849 1.14703 -0.88974 1.12030 -1.00736 -3.04413 -0.95211 -3.07977 1.16665 1.00847 3.10758 -1.08579 -3.10354 -1.00442 1.08539 -1.03325 1.06586 -3.12751 3.12213 -1.06969 1.03728 0.97291 3.06428 -1.11194 -1.10002 0.99135 3.09832 1.07762 -3.11806 -1.02554 -3.06823 -0.98073 1.11179 -1.05174 1.03576 3.12828 -0.00002 0.00000 -0.00005 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00004 0.00001 -0.00002 -0.00001 0.00004 0.00000 -0.00005 0.00000 0.00000 -0.00002 -0.00001 -0.00001 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0.00006 0.00005 -0.00010 0.00004 -0.00007 0.00001 -0.00002 0.00009 -0.00011 0.00005 0.00002 -0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00127 -0.00104 -0.00107 -0.00163 -0.00168 -0.00167 -0.00074 -0.00052 -0.00049 0.00098 0.00089 0.00093 0.00002 0.00001 -0.00004 -0.00005 -0.00124 -0.00013 -0.00118 -0.00007 -0.00101 -0.00118 -0.00115 -0.00108 -0.00125 -0.00122 -0.00046 -0.00032 -0.00036 -0.00032 -0.00018 -0.00022 -0.00036 -0.00021 -0.00026 0.00045 0.00022 0.00030 0.00046 0.00022 0.00031 0.00043 0.00019 0.00028 0.00010 0.00011 0.00005 0.00006 0.00007 0.00008 0.00028 0.00026 0.00039 0.00026 0.00025 0.00037 0.00027 0.00025 0.00038 0.00135 0.00019 0.00134 0.00018 0.00133 0.00016 -0.00036 -0.00036 -0.00037 -0.00043 -0.00043 -0.00045 -0.00024 -0.00024 -0.00026 0.00093 0.00021 0.00099 0.00027 0.00085 0.00013 -0.00002 -0.00005 0.00010 -0.00011 -0.00015 0.00001 -0.00009 -0.00012 0.00003 0.00089 0.00025 0.00083 0.00020 0.00076 0.00012 -0.00110 -0.00044 -0.00035 0.00031 0.00102 0.00076 0.00078 0.00134 0.00107 0.00109 0.00136 0.00109 0.00111 0.00133 0.00112 0.00102 0.00140 0.00120 0.00110 0.00148 0.00128 0.00118 0.00086 0.00069 0.00077 0.00091 0.00073 0.00082 0.00102 0.00085 0.00094 -0.00055 -0.00069 -0.00067 -0.00057 -0.00070 -0.00069 -0.00057 -0.00071 -0.00069 -0.00077 -0.00076 -0.00077 -0.00074 -0.00073 -0.00074 -0.00078 -0.00077 -0.00079 -0.00108 -0.00110 -0.00109 -0.00108 -0.00109 -0.00109 -0.00104 -0.00106 -0.00105 -0.00014 -0.00002 -0.00001 0.00000 0.00012 0.00013 0.00000 0.00011 0.00013 2.37206 2.37425 2.77993 2.77794 2.76527 2.78021 2.67855 2.67654 2.78205 2.95320 3.00144 2.89553 2.08243 3.00076 2.89190 2.08262 2.95254 2.90227 2.07781 2.95041 2.90290 2.07709 2.08337 2.08565 2.58059 2.06587 2.06582 2.92213 2.08788 2.08861 2.89616 2.09390 2.08866 2.10208 2.10344 2.88772 2.10048 2.09651 2.09852 2.10162 2.93345 2.92292 2.92402 2.09378 2.89562 2.09847 2.09352 2.10404 2.10307 2.09056 2.09014 2.09399 2.08991 2.08861 2.09384 1.93609 1.96250 1.97592 2.16588 2.14105 1.79730 1.83804 2.00067 1.98750 1.93569 1.90320 1.80116 1.83425 2.00088 1.98230 1.93931 1.90401 1.75584 1.83375 1.97722 1.75315 2.06221 2.04268 1.75362 1.83396 1.98020 1.75327 2.05905 2.04423 1.63826 1.95599 1.98731 1.95271 2.00221 1.91505 1.87372 2.17781 2.22762 1.87375 2.17778 2.22772 2.16904 2.22795 1.88599 2.16283 2.22977 1.89054 2.00179 1.86048 1.86615 1.90273 1.92441 1.90554 2.01412 1.86388 1.92065 1.88456 1.91026 1.86372 1.90813 1.91417 1.89825 1.93279 1.91975 1.89037 1.87811 1.92584 1.92379 1.90484 1.93299 1.89832 1.85591 1.93004 1.93523 1.93282 1.91757 1.89254 1.91968 1.95782 1.87085 1.92892 1.89437 1.89002 2.00412 1.90795 1.90450 1.89007 1.88504 1.86737 1.88341 1.91026 1.91376 1.92796 1.94662 1.88181 1.94250 1.94005 1.93528 1.88276 1.88145 1.87920 1.93237 1.95513 1.93407 1.87406 1.87991 1.88541 3.09764 0.97535 -1.08906 3.05549 0.97887 -1.11811 -3.09210 -0.99272 1.10720 -3.11909 1.06531 -0.99557 3.12252 0.00169 0.00814 -3.11269 -3.13853 -0.00672 -0.02371 3.10811 -1.68491 2.49076 0.45430 1.48639 -0.62113 -2.65758 -0.00177 2.07971 -2.11318 -2.08895 -0.00747 2.08283 2.10247 -2.09923 -0.00893 -0.63155 1.18310 -2.84986 1.34898 -3.11956 -0.86933 -2.77975 -0.96510 1.28513 -3.11605 0.00387 1.21107 -1.95220 -0.96094 2.15898 0.63479 -1.17933 2.84938 -1.34120 3.12786 0.87339 2.78752 0.97340 -1.28107 3.13999 0.00866 -1.18719 1.96466 0.98643 -2.14491 1.00486 3.02067 -1.07594 -0.87422 1.14159 -2.95501 -3.11753 -1.10172 1.08486 -1.23616 1.81517 0.58050 -2.65136 2.83646 -0.39540 -1.00453 -3.02311 1.06407 0.87424 -1.14434 2.94284 3.11761 1.09903 -1.09698 1.23309 -1.81929 -0.58130 2.64951 -2.83427 0.39654 0.00019 3.04923 -3.04777 0.00127 1.25689 -2.93169 -0.91511 -2.94221 -0.84760 1.16898 -0.85053 1.24407 -3.02253 -1.39033 0.72068 2.80961 2.80961 -1.36257 0.72636 0.78708 2.89808 -1.29617 -2.99293 1.19268 -0.89756 -0.90292 -3.00049 1.19245 1.18646 -0.91111 -3.00135 -3.00904 1.14634 -0.89041 1.11974 -1.00806 -3.04482 -0.95268 -3.08048 1.16595 1.00770 3.10683 -1.08656 -3.10428 -1.00515 1.08465 -1.03404 1.06509 -3.12829 3.12105 -1.07079 1.03619 0.97183 3.06318 -1.11303 -1.10106 0.99029 3.09726 1.07748 -3.11809 -1.02555 -3.06824 -0.98062 1.11192 -1.05174 1.03588 3.12841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000013 0.006213 0.001442 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.904244e-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 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 20 20 21 21 21 22 22 23 23 23 24 24 24 13 14 17 18 19 22 13 14 15 7 8 13 25 9 14 26 10 11 27 10 12 28 29 30 12 31 32 16 33 34 17 35 36 37 38 19 39 40 42 43 21 23 24 41 22 44 45 46 47 48 49 50 51 52 53 1.2553 1.2564 1.4712 1.47 1.4633 1.4712 1.4174 1.4164 1.4722 1.5628 1.5882 1.5323 1.102 1.588 1.5303 1.1021 1.5625 1.5359 1.0995 1.5612 1.5362 1.0991 1.1025 1.1037 1.3656 1.0932 1.0932 1.5463 1.1048 1.1052 1.5327 1.108 1.1053 1.1124 1.1131 1.5281 1.1115 1.1095 1.1105 1.1121 1.5523 1.5468 1.5473 1.108 1.5323 1.1105 1.1078 1.1134 1.1129 1.1063 1.1061 1.1081 1.1059 1.1053 1.108 -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 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 17 19 13 13 14 7 7 7 8 8 13 6 6 6 9 9 14 6 6 6 10 10 11 7 7 7 10 10 12 8 8 8 9 9 29 8 8 12 9 9 11 1 1 5 2 2 5 5 5 5 16 16 33 15 15 15 17 17 35 3 3 3 16 16 37 3 3 3 19 19 39 4 4 4 18 18 42 21 21 21 23 23 24 20 20 20 22 22 44 4 4 4 21 21 46 20 20 20 48 48 49 20 20 20 51 51 52 3 4 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 12 12 12 13 13 13 14 14 14 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 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 22 14 15 15 8 13 25 13 25 25 9 14 26 14 26 26 10 11 27 11 27 27 10 12 28 12 28 28 9 29 30 29 30 30 12 31 31 11 32 32 5 6 6 5 7 7 16 33 34 33 34 34 17 35 36 35 36 36 16 37 38 37 38 38 19 39 40 39 40 40 18 42 43 42 43 43 23 24 41 24 41 41 22 44 45 44 45 45 21 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 110.9204 112.4484 113.2116 124.0968 122.6724 102.9721 105.3108 114.6328 113.8851 110.9033 109.0431 103.2026 105.096 114.6386 113.5679 111.1184 109.0951 100.5955 105.0598 113.2868 100.4639 118.1525 117.0369 100.471 105.0847 113.4578 100.4539 117.9716 117.1271 93.8636 112.0687 113.8586 111.8828 114.7197 109.7292 107.354 124.7835 127.6349 107.358 124.7759 127.6369 124.2793 127.6483 108.0601 123.9212 127.7561 108.3192 114.6973 106.5824 106.9379 109.0175 110.256 109.181 115.3995 106.7874 110.0453 107.9927 109.4398 106.7843 109.331 109.678 108.7479 110.7477 109.9896 108.3134 107.6137 110.339 110.2318 109.136 110.7475 108.7644 106.3375 110.5782 110.8784 110.7332 109.8809 108.437 109.9912 112.1731 107.1897 110.5181 108.5407 108.2918 114.8238 109.3144 109.1257 108.2906 108.0087 106.9916 107.9124 109.4448 109.6565 110.4613 111.5322 107.821 111.2948 111.1585 110.8837 107.8735 107.8 107.6699 110.7159 112.0221 110.8137 107.3758 107.711 108.0251 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D159 D160 D161 18 18 18 17 17 17 22 22 22 19 19 19 14 14 15 15 13 13 15 15 13 13 13 14 14 14 8 8 8 13 13 13 25 25 25 7 7 7 13 13 13 25 25 25 7 7 8 8 25 25 6 6 6 14 14 14 26 26 26 6 6 9 9 26 26 6 6 6 11 11 11 27 27 27 6 6 10 10 27 27 7 7 7 12 12 12 28 28 28 7 7 10 10 28 28 8 8 31 31 5 5 5 33 33 33 34 34 34 15 15 15 35 35 35 36 36 36 3 3 3 39 39 39 40 40 40 23 23 23 24 24 24 41 41 41 21 21 21 24 24 24 41 41 41 21 21 21 23 23 23 41 41 41 20 20 20 44 44 44 45 45 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 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 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 17 17 17 18 18 18 19 19 19 22 22 22 13 13 13 13 14 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 22 22 22 22 16 37 38 19 39 40 18 42 43 21 46 47 1 6 1 6 2 7 2 7 16 33 34 16 33 34 9 14 26 9 14 26 9 14 26 10 11 27 10 11 27 10 11 27 1 5 1 5 1 5 10 12 28 10 12 28 10 12 28 2 5 2 5 2 5 9 29 30 9 29 30 9 29 30 12 31 12 31 12 31 8 29 30 8 29 30 8 29 30 11 32 11 32 11 32 9 32 9 32 17 35 36 17 35 36 17 35 36 3 37 38 3 37 38 3 37 38 4 42 43 4 42 43 4 42 43 22 44 45 22 44 45 22 44 45 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 4 46 47 4 46 47 4 46 177.5547 55.9433 -62.3368 175.1605 56.1813 -63.9673 -177.1218 -56.8494 63.4661 -178.7667 60.9872 -57.0953 178.9059 0.0963 0.4683 -178.3412 -179.7537 -0.3772 -1.2907 178.0857 -96.4801 142.7778 26.0955 85.2259 -35.5162 -152.1986 -0.0749 119.177 -121.0552 -119.6697 -0.4178 119.3501 120.4834 -120.2647 -0.4969 -36.2111 67.7741 -163.3023 77.2645 -178.7503 -49.8267 -159.2924 -55.3072 73.6163 -178.5421 0.2156 69.3861 -111.8563 -55.0615 123.6962 36.355 -67.5856 163.2355 -76.8603 179.1991 50.0202 159.698 55.7574 -73.4215 179.8309 0.4854 -68.0981 112.5564 56.4422 -122.9034 57.5948 173.0923 -61.6252 -50.0643 65.4333 -169.2842 -178.6076 -63.1101 62.1724 -70.8801 103.9892 33.2029 -151.9277 162.4689 -22.6618 -57.5545 -173.2087 60.9606 50.0967 -65.5576 168.6118 178.6307 62.9765 -62.8542 70.5997 -104.252 -33.3536 151.7947 -162.4355 22.7129 0.0739 174.7332 -174.6045 0.0549 71.9558 -168.0168 -52.4766 -168.6527 -48.6254 66.9149 -48.8096 71.2178 -173.242 -79.736 41.2273 160.92 160.8985 -78.1381 41.5546 45.0115 165.9748 -74.3325 -171.5316 68.2963 -51.4708 -51.7853 -171.9574 68.2756 67.9205 -52.2515 -172.0186 -172.3739 65.72 -50.9782 64.1887 -57.7174 -174.4155 -54.5518 -176.4578 66.844 57.7811 178.0514 -62.2109 -177.8196 -57.5493 62.1883 -59.201 61.0693 -179.1931 178.8849 -61.2886 59.4317 55.7436 175.5701 -63.7096 -63.0264 56.8001 177.5204 61.7432 -178.6518 -58.7592 -175.7969 -56.1918 63.7008 -60.2602 59.3449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2075999999998 AuxInfo=1/0/N:23,24,16,11,12,21,15,17,22,18,19,10,20,8,9,6,7,13,14,5,1,2,3,4/E:(1,2)(4,5)(14,15)(16,17)(18,19)(21,22)/CRV:4.3,5.3,18.3,19.3,21.1,22.1/rA:53O1O1OONCCCCCC3C3C3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s8;s9s11;s1s5s6;s2s5s7;s5;s15;s3s16;s3;s4s18;;s20;s4s21;s20;s20;s6;s7;s8;s9;s10;s10;s11;s12;s15;s15;s16;s16;s17;s17;s18;s18;s20;s19;s19;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4079560 0.0997689 0.0905671 -10.01424 -10.01227 -9.94059 -9.93597 -9.93578 -9.93538 -9.93356 -9.92455 -9.92377 -9.91769 -9.91657 -9.90235 -9.90176 -9.89984 -9.89394 -9.89100 -9.88355 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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 0.6692 1.4524 0.0226 1.5993 -140.4909 -135.1700 -157.6275 -5.8200 -5.9324 -2.2690 3.9386 9.2594 -13.1980 -5.8200 -5.9324 -2.2690 -92.7009 -25.6774 41.7835 -24.0011 40.9076 14.4461 6.9634 30.7816 10.9024 3.9168 -12657.8522 -2428.8327 -1207.5214 -375.1182 -331.4493 -322.8940 8.9032 -261.3960 -27.5838 -2480.3761 -2469.3907 -626.2957 -48.9578 -85.0156 -224.8544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:23,24,16,11,12,21,15,17,22,18,19,10,20,8,9,6,7,13,14,5,1,2,3,4/E:(1,2)(4,5)(14,15)(16,17)(18,19)(21,22)/CRV:4.3,5.3,18.3,19.3,21.1,22.1/rA:53O1O1OONCCCCCC3C3C3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s8;s9s11;s1s5s6;s2s5s7;s5;s15;s3s16;s3;s4s18;;s20;s4s21;s20;s20;s6;s7;s8;s9;s10;s10;s11;s12;s15;s15;s16;s16;s17;s17;s18;s18;s20;s19;s19;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3729661 0.1091758 0.0942644 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= 283 284 285 285 285 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 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= 20503 NPrTT= 102969 LenC2= 17035 LenP2D= 51836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.73D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 288 288 288 288 288 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1095.07197524417 -1095.00201298459 0.069962259579 -1095.43004951140 -0.428036526810 -1095.42405671654 0.005992794859 -1095.52795543873 -0.103898722197 -1095.58975049732 -0.061795058587 -1095.59102373097 -0.001273233651 -1095.59109200169 -0.000068270720 -1095.59109762707 -0.000005625373 -1095.59127671663 -0.000179089568 -1095.59127779613 -0.000001079501 -1095.59127508754 0.000002708593 -1095.59127971532 -0.000004627779 -1095.59127981846 -0.000000103144 -1095.59127982068 -0.000000002213 -1095.59127982113 -0.000000000454 -1095.59127982120 -0.000000000070 -1095.59127982124 -0.000000000039 -1095.59127982 18 1.091158856335e+03 -6.871433456228e+03 2.526770644846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 939524096 MDV= 939341195 LenX= 939341195 LenY= 939251950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.63269420e-01 5.71430912e-01 8.88510908e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 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 0.024099800 -0.020602735 0.067336016 -0.000027384 -0.025249162 -0.070165893 -0.000757007 -0.001493264 -0.007290138 0.004117829 -0.004945454 0.005347496 0.006483466 0.002095908 0.000785801 -0.005960251 -0.000838547 -0.003103115 -0.004481323 -0.000528060 0.004930165 0.004814007 0.006218887 -0.005093836 0.005605783 0.007054358 0.002725703 -0.001475468 -0.009311503 -0.000749298 0.009549333 -0.005288876 0.010441984 0.005666855 -0.006118753 -0.012781021 -0.028505786 0.011670050 -0.068160316 -0.001681110 0.015299586 0.072322367 -0.010958638 -0.006264347 -0.002203244 0.001025619 -0.009255566 -0.007991144 -0.002198862 0.003781866 -0.002448478 -0.007592352 0.005688963 -0.007596096 0.006425794 -0.001285000 0.012116415 -0.002241213 -0.002318402 0.002650974 0.003891590 0.003068615 0.000692910 0.000887912 0.002463959 0.012138606 -0.000740466 -0.004474776 0.000865645 -0.001426119 -0.003220497 -0.001855199 0.003122908 -0.001264866 -0.000022222 0.003044249 -0.001310256 -0.000979386 0.000697849 -0.000249805 0.004354722 -0.000683575 -0.000551295 -0.003912272 -0.000939522 0.006888932 -0.000099048 -0.002473852 -0.002149755 0.000489433 -0.007912511 0.011543994 0.008540235 -0.010478458 0.011215636 -0.005792011 0.001423392 0.005756235 0.004055668 -0.000098833 0.004793467 -0.004507370 -0.002862420 -0.001887396 0.001534028 -0.000658969 -0.003105460 0.006681081 -0.000304813 -0.005665425 0.001132152 0.003066183 -0.004079531 0.001986365 0.002789094 0.001903559 -0.001331289 0.001675317 0.003608942 0.006498562 0.003107384 0.005212847 0.000470840 -0.005697966 0.004775934 -0.002464826 -0.004084853 -0.002318709 -0.001179826 0.004119239 0.000370151 -0.002172607 -0.002214673 0.000830151 -0.004224022 0.000383769 0.006347399 -0.003530725 0.001989287 0.000880172 -0.005887099 -0.003094787 -0.000580824 0.006369796 0.004083854 -0.005897902 -0.002032985 0.004198537 0.007088333 -0.000701895 0.003125456 -0.006052994 -0.001905694 -0.004614481 0.001247743 -0.005649893 0.004771181 0.006503474 0.001363985 0.072322367 0.012694793 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1095.61813681065 -1095.61817256871 -0.000035758065 -1095.61817250936 0.000000059351 -1095.61817269941 -0.000000190044 -1095.61817275722 -0.000000057817 -1095.61817276792 -0.000000010700 -1095.61817276847 -0.000000000545 -1095.61817276852 -0.000000000048 -1095.61817276856 -0.000000000043 -1095.61817277 9 1.090191962575e+03 -6.867393945563e+03 2.525330796006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 939524096 MDV= 939341195 LenX= 939341195 LenY= 939251950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.764182 -18.759367 -18.756689 -18.756398 -14.054231 -10.015131 -10.014604 -9.945111 -9.942393 -9.939778 -9.939017 -9.938709 -9.927023 -9.926930 -9.922458 -9.921527 -9.908228 -9.907742 -9.907380 -9.897322 -9.892864 -9.888701 -9.875673 -9.874911 -0.977395 -0.957901 -0.935175 -0.925809 -0.876591 -0.818431 -0.739107 -0.727504 -0.703732 -0.679988 -0.671654 -0.649103 -0.639468 -0.618752 -0.606172 -0.601228 -0.559146 -0.548850 -0.544320 -0.542927 -0.516900 -0.490518 -0.485432 -0.475931 -0.469545 -0.459876 -0.449866 -0.440723 -0.426007 -0.424673 -0.414370 -0.411193 -0.402074 -0.399756 -0.389943 -0.386434 -0.379133 -0.373796 -0.362860 -0.361557 -0.358984 -0.354297 -0.351618 -0.339910 -0.334043 -0.329198 -0.325855 -0.325103 -0.322928 -0.317862 -0.315537 -0.312154 -0.307382 -0.304604 -0.295134 -0.293208 -0.283133 -0.274278 -0.272213 -0.269840 -0.258089 -0.240412 -0.231367 -0.217899 -0.210506 -0.207682 -0.200304 -0.069615 -0.034330 -0.023630 0.029626 0.067189 0.083968 0.086965 0.090029 0.091339 0.095189 0.100936 0.101905 0.107496 0.109085 0.113439 0.116023 0.119411 0.121802 0.124072 0.126474 0.126829 0.127655 0.138001 0.139590 0.143213 0.147701 0.151966 0.155023 0.158355 0.161740 0.164198 0.168713 0.173604 0.175098 0.177272 0.181418 0.184243 0.190486 0.195774 0.198986 0.199905 0.203497 0.205646 0.210508 0.215690 0.218442 0.222116 0.226551 0.229980 0.234103 0.240650 0.246277 0.250947 0.258565 0.261060 0.264956 0.268825 0.279159 0.285745 0.292710 0.297099 0.301491 0.306853 0.311345 0.312957 0.319464 0.324162 0.330418 0.334313 0.337044 0.339939 0.343267 0.344276 0.349690 0.358622 0.361272 0.368545 0.369548 0.377452 0.384758 0.388403 0.393580 0.405042 0.408270 0.414558 0.423867 0.427114 0.430429 0.434229 0.442490 0.448124 0.454269 0.459547 0.462575 0.473388 0.478706 0.486196 0.490452 0.497207 0.503017 0.512837 0.519444 0.523222 0.538174 0.541617 0.557673 0.572786 0.579169 0.587686 0.600009 0.610913 0.636309 0.643430 0.660549 0.667405 0.677376 0.733059 0.738177 0.749245 0.752563 0.787209 0.807886 0.820697 0.838493 0.844349 0.855114 0.863747 0.876364 0.883248 0.890062 0.906017 0.918719 0.929400 0.941817 0.942904 0.957001 0.962988 0.979227 0.988698 0.990288 1.001951 1.011509 1.020399 1.029995 1.041719 1.048327 1.055849 1.063828 1.069134 1.074324 1.081025 1.086898 1.098747 1.111243 1.118692 1.136450 1.141907 1.145467 1.153711 1.163349 1.166165 1.189496 1.197246 1.211411 1.232793 1.246996 1.255037 1.273284 1.289153 1.306298 1.318602 1.349364 1.364181 1.384946 1.401793 1.414167 1.450713 1.498298 1.517056 1.703465 1.742783 1.767954 1.821716 22.361053 22.471024 22.478239 22.486814 22.491937 22.529862 22.564705 22.571263 22.582961 22.611013 22.628064 22.640548 22.648015 22.651118 22.659816 22.665221 22.680846 22.681850 22.708216 31.495035 41.534729 41.549343 41.555350 41.567907 29.118141 29.117925 29.117052 29.116911 22.043737 15.956191 15.956010 15.959320 15.958217 15.957985 15.958139 15.959288 15.956413 15.955513 15.958261 15.958262 15.954599 15.957154 15.956806 15.956070 15.960207 15.957126 15.957274 15.957240 2.361415 2.652210 2.433742 2.514329 2.226966 1.344555 1.446673 1.373890 1.540886 1.576359 1.549026 1.562161 1.533741 1.619080 1.337057 1.916406 1.559393 1.492090 1.529174 1.450018 1.390849 1.297159 1.229656 1.320245 1.089455 1.074166 1.391699 1.026701 1.122445 1.447588 1.387082 1.490043 1.165357 1.387727 1.342537 1.727181 1.276297 1.179994 1.751720 1.503136 1.467316 1.528313 1.327445 1.323432 1.209914 1.063817 1.439826 1.298870 1.353193 1.303491 1.244252 1.303087 1.289078 1.377935 1.540470 1.474224 1.551531 1.274491 1.259348 1.973188 1.804195 2.082785 2.136809 1.461590 2.391494 2.069558 2.222280 2.164217 1.436248 2.073555 1.894837 1.245769 1.345507 1.227914 1.268481 1.301943 1.456137 1.454612 1.275718 1.342961 1.367866 1.322294 1.191519 1.192426 1.348951 1.169779 1.214432 1.449801 1.322700 1.267478 1.384231 1.295893 1.441523 1.329842 1.348310 1.484083 1.159702 1.386081 1.194425 1.485868 1.428709 1.432931 1.473670 1.548852 1.391977 1.509626 1.153780 1.392317 1.245677 1.430893 1.197115 1.353807 2.111453 1.646609 1.528426 1.418551 1.666874 1.316320 2.061125 1.401488 1.517711 1.519955 1.381888 1.767486 1.702377 1.629548 1.484886 1.694839 1.487690 1.614483 1.614253 1.400796 1.603040 1.719914 1.403076 1.670866 1.622931 1.773304 1.610284 1.792134 1.596650 1.801071 1.923252 2.090581 1.702517 2.080926 2.282448 1.844745 1.783107 1.857536 2.037603 2.065736 1.996753 2.083982 1.867103 1.993906 2.561257 2.097731 2.238595 2.013362 1.960296 2.053615 2.356425 2.379351 2.184812 2.347708 2.350651 2.526043 1.967342 2.265398 2.064281 1.994659 2.126851 1.930553 1.786429 1.738935 2.030000 1.764615 1.673477 2.370165 2.794494 1.962451 2.292429 2.390260 2.391711 2.350229 2.317976 2.622268 2.593712 2.718536 2.719329 2.784437 2.852853 2.822757 2.765254 2.821303 2.816316 2.768622 2.977798 2.841555 2.841721 2.816093 2.979855 3.101349 2.934317 3.020854 2.994986 2.942307 2.909028 2.915532 2.748987 2.873323 2.886255 2.674695 2.719325 3.023380 2.990926 2.866583 2.762606 2.605567 2.858828 2.852584 2.754314 2.832011 2.688393 2.769581 2.798010 2.731330 2.781011 2.865744 2.750622 2.779145 2.808228 2.609211 2.918337 2.753876 2.833840 2.821445 2.899352 3.001717 3.021386 3.016608 2.922429 3.113900 3.844256 3.000339 5.164211 5.254188 5.190843 5.084235 57.406078 57.407301 57.410560 57.410363 57.399366 57.410251 57.393822 57.410084 57.402077 57.388209 57.419316 57.397866 57.411750 57.379152 57.381740 57.380246 57.374397 57.372545 57.389181 80.075001 105.846989 105.842993 105.843994 105.842090 1.090191962575D+03 PT11767.800S Sun Jan 7 01:20:45 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13242 0.85923 0.97095 0.83752 1.04938 1.24808 1.12101 0.34220 0.38128 0.24346 1.13243 0.85922 0.97366 0.83004 1.06286 1.24277 1.10942 0.36066 0.37176 0.22371 1.13236 0.85939 0.94137 0.91286 1.24812 1.01914 1.15979 0.41205 0.22215 0.40498 1.13237 0.85936 0.94395 0.90767 0.97660 1.27024 1.17780 0.17961 0.42873 0.40718 1.15933 0.83085 0.83358 0.70880 1.08586 0.98665 0.98178 0.38866 0.14761 0.05638 1.17431 0.81397 0.72190 0.62783 0.89877 0.86017 0.87336 0.16258 0.06147 0.07398 1.17431 0.81397 0.72234 0.62324 0.91927 0.86059 0.85228 0.22347 0.06744 0.01566 1.17436 0.81406 0.72730 0.62218 0.85290 0.84122 0.91677 0.09985 0.02384 0.19754 1.17436 0.81406 0.72612 0.63345 0.83953 0.84059 0.93090 0.03198 0.02299 0.25067 1.17432 0.81406 0.72271 0.68147 0.88925 0.95592 0.80968 0.07678 0.34896 0.06138 1.17444 0.81405 0.75588 0.50171 0.80494 0.85587 0.93351 0.19168 0.14027 0.06103 1.17444 0.81405 0.75614 0.50127 0.81541 0.85317 0.92471 0.21789 0.13647 0.03897 1.17453 0.81387 0.79551 0.24756 0.75889 0.88998 0.84592 0.12420 0.12329 0.07293 1.17453 0.81389 0.79480 0.25197 0.75039 0.89307 0.85359 0.14759 0.13247 0.07019 1.17432 0.81426 0.73242 0.64566 0.87481 0.78932 0.96910 0.08715 0.11350 0.21805 1.17426 0.81419 0.72712 0.62244 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-0.00127 0.00187 -0.00116 0.00103 -0.00098 -0.00108 -0.00142 -0.00094 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85915 0.97511 0.85861 1.01903 1.29796 1.05923 0.33623 0.41985 0.26234 1.13253 0.85915 0.97636 0.85433 1.04499 1.25196 1.07805 0.35265 0.37714 0.28399 1.13238 0.85940 0.94030 0.92988 1.09931 1.05118 1.25960 0.30882 0.28231 0.43832 1.13238 0.85938 0.94142 0.92580 1.04762 1.07515 1.28779 0.27612 0.29739 0.44924 1.15929 0.83088 0.83444 0.69229 1.08415 0.97697 1.00898 0.35897 0.09072 0.11448 1.17433 0.81398 0.72211 0.62807 0.87275 0.86493 0.88880 0.09785 0.09682 0.10677 1.17433 0.81398 0.72236 0.62421 0.92078 0.85524 0.85073 0.20968 0.07153 0.01636 1.17439 0.81405 0.72790 0.62486 0.86297 0.84311 0.89187 0.15313 0.02041 0.12891 1.17439 0.81405 0.72670 0.63606 0.83717 0.84818 0.91361 0.02654 0.03573 0.23904 1.17433 0.81409 0.72417 0.67697 0.87445 0.94453 0.82999 0.09634 0.30858 0.09225 1.17448 0.81407 0.75478 0.52072 0.80293 0.88227 0.88755 0.17582 0.12262 0.08976 1.17448 0.81407 0.75516 0.51981 0.81640 0.86810 0.88687 0.21347 0.09271 0.08063 1.17459 0.81393 0.79521 0.26442 0.74626 0.89827 0.82010 0.12881 0.11874 0.07537 1.17458 0.81393 0.79416 0.27337 0.73979 0.91510 0.81414 0.15220 0.11546 0.08944 1.17430 0.81425 0.73454 0.63367 0.93211 0.74859 0.96307 0.13320 0.06762 0.17305 1.17427 0.81420 0.72600 0.63090 0.84641 0.91435 0.91067 0.03651 0.15920 0.17876 1.17443 0.81418 0.74597 0.60963 0.90838 0.72987 0.94035 0.09586 0.04568 0.15428 1.17441 0.81413 0.74687 0.60871 0.77543 0.90113 0.91100 0.07351 0.08948 0.16359 1.17439 0.81411 0.74575 0.61502 0.75249 0.91265 0.92627 0.04839 0.09502 0.16629 1.17435 0.81423 0.72579 0.53679 0.85703 0.90274 0.84544 0.01238 0.14680 0.00007 1.17431 0.81417 0.72626 0.62966 0.85638 0.89458 0.90795 0.05015 0.16416 0.17608 1.17444 0.81415 0.74440 0.61942 0.90068 0.73948 0.93553 0.09940 0.06539 0.18262 1.17428 0.81431 0.72539 0.69692 0.88045 0.91259 0.90421 0.16381 0.22494 0.21193 1.17427 0.81434 0.72532 0.69236 0.91462 0.91114 0.87386 0.23968 0.22956 0.14502 0.51244 0.20489 0.51231 0.20415 0.51648 0.22674 0.51588 0.21281 0.51384 0.24487 0.51193 0.20430 0.51311 0.24148 0.51301 0.24194 0.50996 0.25164 0.50903 0.25586 0.51011 0.28923 0.50834 0.24264 0.51266 0.29083 0.51545 0.29124 0.51287 0.28819 0.51315 0.26966 0.51431 0.25763 0.51753 0.27696 0.51313 0.29544 0.51076 0.30503 0.51200 0.27761 0.51536 0.29097 0.51556 0.29460 0.51148 0.27408 0.51121 0.27645 0.51016 0.28990 0.51110 0.27568 0.51323 0.26793 0.51019 0.28884 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O 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 -0.220027 -0.211133 -0.301503 -0.292280 -0.151170 -0.266407 -0.259197 -0.241594 -0.251477 -0.535709 -0.224987 -0.221693 0.164298 0.117822 -0.374407 -0.391262 -0.218638 -0.258256 -0.250387 -0.015592 -0.393697 -0.275508 -0.708842 -0.720181 0.282670 0.283545 0.256782 0.271302 0.241298 0.283762 0.245410 0.245050 0.238402 0.235108 0.200665 0.249022 0.196503 0.193307 0.198941 0.217184 0.228067 0.205513 0.191434 0.184208 0.210395 0.193663 0.189839 0.214444 0.212343 0.199937 0.213220 0.218840 0.200972 0.00000 2.21084190e-01 4.62691701e-01 -1.09064743e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5619 1.1760 -0.0277 1.3037 -148.0872 -128.9363 -156.8733 -4.3739 -7.3677 -2.6981 -3.4550 15.6960 -12.2410 -4.3739 -7.3677 -2.6981 -92.8610 -44.4425 20.6338 -41.4464 41.7246 37.9478 -4.5867 19.6803 21.9637 20.2942 -11822.9567 -2872.9569 -1119.9988 -738.0253 -612.7862 -574.6455 87.8556 -397.2111 68.1123 -2360.0499 -2250.6281 -704.8896 -61.3548 -150.5545 -286.8939 0 -1095.6181728 5.731E-9 2.564E-5 -2.5686772,11.6695884,-9.1009112,-3.2518518,-5.4776869,-2.0059456 C01 [X(C19H29N1O4)] 0.2210842 0.4626917 -0.0109065 @ -0.000025819 -0.000007289 -0.000017783 0.000057335 -0.000002022 -0.000021603 -0.000048554 -0.000049122 0.000057031 0.000006461 -0.000021427 0.000003106 0.000023394 -0.000023764 0.000001394 -0.000016690 0.000002533 -0.000045297 0.000036346 -0.000010673 0.000005316 -0.000008364 -0.000011946 0.000038053 -0.000003086 0.000031069 -0.000007217 0.000009300 0.000023488 0.000043459 0.000080944 -0.000006749 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-0.000007196 0.000015782 -0.000007615 -0.000019691 0.000022733 -0.000007242 0.000000946 -0.000048039 -0.000004268 -0.000006241 -0.000003310 0.000004920 0.000012613 -0.000007713 -0.000014525 -0.000014473 -0.000003168 -0.000003849 0.000004274 0.000005967 0.000005041 -0.000011256 0.000002719 0.000010869 -0.000004070 -0.000004583 -0.000011116 -0.000010684 0.000001477 0.000000945 0.000004504 0.000000046 -0.000010443 0.000004056 0.000002127 -0.000007136 -0.000009172 0.000001174 0.000000157 0.000003058 0.000002727 0.000016319 0.000004081 0.000020434 -0.000004293 -0.000009507 0.000005443 306.2075999999998 AuxInfo=1/0/N:23,24,16,11,12,21,15,17,22,18,19,10,20,8,9,6,7,13,14,5,1,2,3,4/E:(1,2)(4,5)(14,15)(16,17)(18,19)(21,22)/CRV:4.3,5.3,18.3,19.3,21.1,22.1/rA:53O1O1OONCCCCCC3C3C3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s8;s9s11;s1s5s6;s2s5s7;s5;s15;s3s16;s3;s4s18;;s20;s4s21;s20;s20;s6;s7;s8;s9;s10;s10;s11;s12;s15;s15;s16;s16;s17;s17;s18;s18;s20;s19;s19;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000228201 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C19H29NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2075999999998 0 1 AuxInfo=1/0/N:23,24,16,11,12,21,15,17,22,18,19,10,20,8,9,6,7,13,14,5,1,2,3,4/E:(1,2)(4,5)(14,15)(16,17)(18,19)(21,22)/CRV:4.3,5.3,18.3,19.3,21.1,22.1/rA:53O1O1OONCCCCCC3C3C3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s8;s9s11;s1s5s6;s2s5s7;s5;s15;s3s16;s3;s4s18;;s20;s4s21;s20;s20;s6;s7;s8;s9;s10;s10;s11;s12;s15;s15;s16;s16;s17;s17;s18;s18;s20;s19;s19;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21403.inp" -scrdir="/scratch/" chk=000228201-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 000228201 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000264 0.000068 0.072564 0.023746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.373415e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2156.2530589363 298 692 298 91 91 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 C19H29NO4 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 0 306.2075999999998 AuxInfo=1/0/N:23,24,16,11,12,21,15,17,22,18,19,10,20,8,9,6,7,13,14,5,1,2,3,4/E:(1,2)(4,5)(14,15)(16,17)(18,19)(21,22)/CRV:4.3,5.3,18.3,19.3,21.1,22.1/rA:53O1O1OONCCCCCC3C3C3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s8;s9s11;s1s5s6;s2s5s7;s5;s15;s3s16;s3;s4s18;;s20;s4s21;s20;s20;s6;s7;s8;s9;s10;s10;s11;s12;s15;s15;s16;s16;s17;s17;s18;s18;s20;s19;s19;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3729661 0.1091758 0.0942644 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= 20503 NPrTT= 102969 LenC2= 17035 LenP2D= 51836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.73D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 287 287 287 287 287 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1095.10243758039 -1094.94133824854 0.161099331852 -1095.42518384452 -0.483845595986 -1095.47446107024 -0.049277225718 -1095.60477164298 -0.130310572741 -1095.61705585212 -0.012284209140 -1095.61793067906 -0.000874826937 -1095.61798966845 -0.000058989394 -1095.61815881719 -0.000169148737 -1095.61815447902 0.000004338170 -1095.61816169710 -0.000007218080 -1095.61816234017 -0.000000643068 -1095.61816245897 -0.000000118801 -1095.61816246415 -0.000000005185 -1095.61816246484 -0.000000000689 -1095.61816246496 -0.000000000119 -1095.61816246495 0.000000000007 -1095.61816246 17 1.090192241122e+03 -6.867394459073e+03 2.525330996549e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289144 IEndB= 289144 NGot= 939524096 MDV= 939340695 LenX= 939340695 LenY= 939251450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523264 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 2.48D+02 6.41D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 7.49D+01 2.16D+00. 159 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 1.42D-01 3.65D-02. 159 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 6.59D-05 6.03D-04. 85 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 5.72D-09 4.87D-06. 4 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 3.99D-13 5.92D-08. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 4.53D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 728 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.128 4.703 223.598 19.053 -0.115 188.089 339.113 4.129 350.969 72.619 -7.105 386.696 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8405.400S Sun Jan 7 01:56:08 2018 -18.76415 -18.75937 -18.75670 -18.75638 -14.05422 -10.01512 -10.01459 -9.94511 -9.94239 -9.93978 -9.93902 -9.93871 -9.92703 -9.92693 -9.92247 -9.92153 -9.90823 -9.90774 -9.90738 -9.89733 -9.89286 -9.88870 -9.87567 -9.87491 -0.97739 -0.95790 -0.93517 -0.92581 -0.87659 -0.81844 -0.73910 -0.72750 -0.70373 -0.67999 -0.67165 -0.64910 -0.63947 -0.61875 -0.60617 -0.60123 -0.55914 -0.54885 -0.54432 -0.54293 -0.51690 -0.49052 -0.48544 -0.47593 -0.46955 -0.45988 -0.44986 -0.44072 -0.42600 -0.42467 -0.41437 -0.41119 -0.40207 -0.39976 -0.38994 -0.38643 -0.37913 -0.37379 -0.36286 -0.36156 -0.35898 -0.35430 -0.35162 -0.33991 -0.33404 -0.32920 -0.32585 -0.32510 -0.32293 -0.31786 -0.31554 -0.31215 -0.30738 -0.30460 -0.29513 -0.29321 -0.28313 -0.27428 -0.27221 -0.26983 -0.25809 -0.24041 -0.23137 -0.21790 -0.21051 -0.20767 -0.20030 -0.06961 -0.03433 -0.02363 0.02964 0.06721 0.08398 0.08697 0.09003 0.09134 0.09519 0.10093 0.10191 0.10750 0.10908 0.11344 0.11602 0.11941 0.12180 0.12407 0.12648 0.12683 0.12766 0.13800 0.13959 0.14321 0.14770 0.15197 0.15502 0.15836 0.16175 0.16420 0.16872 0.17360 0.17511 0.17728 0.18142 0.18425 0.19049 0.19578 0.19899 0.19991 0.20350 0.20567 0.21051 0.21570 0.21845 0.22211 0.22656 0.22999 0.23411 0.24066 0.24628 0.25095 0.25857 0.26112 0.26495 0.26883 0.27915 0.28575 0.29274 0.29710 0.30148 0.30687 0.31136 0.31296 0.31955 0.32418 0.33043 0.33434 0.33706 0.33995 0.34328 0.34429 0.34969 0.35866 0.36128 0.36855 0.36958 0.37748 0.38477 0.38843 0.39360 0.40506 0.40829 0.41455 0.42388 0.42710 0.43041 0.43423 0.44250 0.44814 0.45428 0.45956 0.46259 0.47340 0.47872 0.48619 0.49046 0.49722 0.50303 0.51286 0.51946 0.52325 0.53818 0.54163 0.55769 0.57280 0.57919 0.58768 0.60002 0.61090 0.63635 0.64343 0.66055 0.66741 0.67739 0.73308 0.73820 0.74925 0.75258 0.78721 0.80792 0.82070 0.83850 0.84436 0.85512 0.86374 0.87636 0.88326 0.89006 0.90603 0.91871 0.92941 0.94183 0.94290 0.95699 0.96299 0.97924 0.98869 0.99028 1.00195 1.01151 1.02038 1.03000 1.04172 1.04834 1.05585 1.06383 1.06913 1.07434 1.08102 1.08691 1.09875 1.11124 1.11869 1.13645 1.14191 1.14547 1.15372 1.16337 1.16616 1.18951 1.19725 1.21141 1.23281 1.24700 1.25503 1.27329 1.28915 1.30629 1.31861 1.34937 1.36418 1.38494 1.40178 1.41417 1.45072 1.49833 1.51706 1.70349 1.74286 1.76796 1.82173 22.36106 22.47103 22.47824 22.48682 22.49194 22.52986 22.56471 22.57126 22.58296 22.61101 22.62806 22.64056 22.64801 22.65112 22.65981 22.66522 22.68084 22.68186 22.70821 31.49504 41.53476 41.54934 41.55535 41.56792 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O 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 -0.220194 -0.211155 -0.301635 -0.292207 -0.151382 -0.266839 -0.258899 -0.241862 -0.251619 -0.535407 -0.224831 -0.221705 0.164784 0.117877 -0.374229 -0.391416 -0.218441 -0.258188 -0.250523 -0.015272 -0.393773 -0.275607 -0.708867 -0.720220 0.282812 0.283478 0.256844 0.271314 0.241293 0.283646 0.245368 0.245061 0.238397 0.235012 0.200655 0.249028 0.196403 0.193325 0.198946 0.217166 0.227962 0.205560 0.191494 0.184207 0.210390 0.193665 0.189889 0.214444 0.212333 0.199915 0.213210 0.218839 0.200954 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N C C C C C C C C C C C C C C C C C C C -0.220194 -0.211155 -0.301635 -0.292207 -0.151382 0.015973 0.024579 0.014982 0.019695 -0.010469 0.020537 0.023356 0.164784 0.117877 0.099180 0.058267 0.171287 0.157923 0.146530 0.212690 0.000824 0.107947 -0.082175 -0.087216 0.00000 2.83980858e-01 4.26266917e-01 2.71026434e-02 2.30128298e+02 4.70316724e+00 2.23597681e+02 1.90533233e+01 -1.15256787e-01 1.88089203e+02 -30.1084 -5.7010 -4.5964 -0.0008 -0.0001 0.0007 7.8398 12.3991 22.8193 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 -28.6771 7.3050 22.2714 28.6995 33.7711 48.7685 64.5055 74.9017 80.9284 100.8529 104.9633 127.7484 149.3736 156.8136 181.9319 193.1529 200.9689 216.0868 231.4399 240.3811 263.4465 273.9947 310.3385 327.2396 339.5545 362.3983 381.6191 405.1325 418.1914 418.5607 445.2666 495.1510 502.0564 507.3287 547.1150 578.5174 620.8610 633.2369 678.5505 720.6180 744.0146 760.1445 761.3413 786.9533 802.6671 803.3987 823.5813 837.5742 867.3429 879.9438 900.5945 902.4879 905.1518 911.8587 912.2227 916.7183 929.4501 934.2553 952.7328 953.1850 988.2325 998.9510 1000.9392 1007.1523 1009.6785 1025.0571 1026.5411 1030.4201 1069.6392 1081.1933 1089.2747 1099.6675 1101.8183 1104.4970 1113.2459 1122.1494 1137.0001 1142.3804 1149.3310 1156.2689 1166.8424 1175.0397 1183.3411 1208.6793 1214.5078 1222.1024 1230.1039 1243.9724 1250.9030 1252.9028 1258.3385 1259.7927 1268.3417 1271.1972 1281.9981 1303.1668 1313.7282 1320.9500 1330.9813 1339.7961 1341.3041 1353.2713 1355.0921 1366.1033 1373.1813 1377.0085 1391.5707 1393.0779 1421.8737 1442.8477 1444.8999 1448.0259 1465.3321 1470.1397 1474.0028 1477.4271 1481.4557 1485.7176 1490.8957 1494.5716 1498.3483 1577.8618 1618.7861 1683.4126 2917.4438 2922.6129 2937.9471 2948.1419 2959.8181 2962.5649 2967.4412 2973.8920 2974.3585 2986.5189 2997.2856 3000.0621 3012.7593 3018.8109 3023.2006 3034.6704 3053.5583 3056.7220 3062.1873 3064.5533 3066.7863 3068.7877 3070.9199 3079.3369 3095.0581 3098.5859 3104.2128 3157.8385 3190.2377 2.4277 3.7502 3.8594 4.6970 3.7543 4.3609 5.4695 3.4558 2.6486 3.9936 3.3652 5.0553 4.6993 4.2103 2.1679 3.2233 1.5971 1.6487 1.8391 3.6831 2.1014 2.8064 5.0062 2.1548 4.0502 2.2083 3.1225 2.0854 3.7806 3.1065 3.4730 2.4531 1.9727 3.8558 2.7644 7.0425 4.6316 3.8271 5.2419 1.8518 3.6356 2.3031 4.1268 5.0991 2.6487 4.4215 1.7246 1.4172 1.8015 2.8409 2.2638 2.5984 2.5171 1.6259 1.3561 1.8976 1.5931 2.2025 1.5982 2.3747 2.7776 1.8974 1.8039 2.3279 1.6367 2.7734 2.1786 2.4656 4.0412 4.4219 1.2417 1.5548 2.1580 1.9474 1.7919 2.1836 1.7386 2.0051 2.0978 1.6015 1.8621 1.6292 1.2482 1.2121 1.3189 1.2725 1.4645 1.5478 1.3137 1.2559 1.3035 1.3902 1.3510 1.5554 1.6091 1.2289 1.1975 1.6821 1.5908 1.4029 3.8537 1.3733 1.4121 1.4171 1.2228 1.3628 1.2406 1.3795 1.5012 1.0908 1.0874 1.1032 1.0503 1.0624 1.0813 1.0681 1.0609 1.0662 1.0759 1.0887 1.0796 5.6857 12.1547 11.2651 1.0550 1.0563 1.0561 1.0564 1.0893 1.0359 1.0414 1.0992 1.0750 1.1023 1.0825 1.0654 1.0602 1.1086 1.0604 1.1003 1.0988 1.0855 1.0994 1.0987 1.0990 1.0870 1.0983 1.1039 1.0896 1.1035 1.0953 1.0874 1.1097 0.0012 0.0001 0.0011 0.0023 0.0025 0.0061 0.0134 0.0114 0.0102 0.0239 0.0218 0.0486 0.0618 0.0610 0.0423 0.0709 0.0380 0.0454 0.0580 0.1254 0.0859 0.1241 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