Gaussian 09 GINC-KIMIK2068 CBGUSER 000231691 EM64L-G09RevD.01 21-Dec-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 300.2261999999998 0 1 AuxInfo=1/0/N:20,21,22,23,14,15,16,17,24,18,19,12,13,6,7,8,9,10,11,5,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15)(16,17)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,18.3,19.3,24.1/rA:58OO1NNCCCCCC3C3C3C3CCCCC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s4s7;s5;s1s2s5;s10;s10;s3;s3;s4;s4;s12;s13;s14;s15;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s1;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30157.inp" -scrdir="/scratch/" chk=000231691.chk nprocshared=4 mem=3GB #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 000231691 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R56 R57 R58 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 11 45 11 8 14 15 9 16 17 6 7 10 11 8 25 26 9 27 28 29 30 31 32 12 13 18 33 19 34 20 35 36 21 37 38 22 39 40 23 41 42 24 43 24 44 46 47 48 49 50 51 52 53 54 55 56 57 58 1.3761 0.9951 1.2095 1.5 1.5014 1.5022 1.4995 1.5024 1.5014 1.5489 1.543 1.5282 1.5381 1.5373 1.1111 1.1103 1.5394 1.1117 1.1106 1.1145 1.1111 1.1109 1.1155 1.4008 1.4068 1.3993 1.0899 1.3954 1.0923 1.5296 1.1113 1.1137 1.5294 1.1112 1.1141 1.5294 1.1112 1.1144 1.5294 1.1114 1.1137 1.3965 1.0891 1.3992 1.0892 1.0941 1.097 1.0983 1.0989 1.0957 1.0944 1.0986 1.0958 1.0944 1.0981 1.0976 1.0942 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 14 9 9 16 6 6 6 7 7 10 5 5 5 8 8 25 5 5 5 9 9 27 3 3 3 6 6 29 4 4 4 7 7 31 5 5 12 1 1 2 10 10 18 10 10 19 3 3 3 20 20 35 3 3 3 21 21 37 4 4 4 22 22 39 4 4 4 23 23 41 12 12 24 13 13 24 14 14 14 46 46 47 15 15 15 49 49 50 16 16 16 52 52 53 17 17 17 55 55 56 18 18 19 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 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 45 14 15 15 16 17 17 7 10 11 10 11 11 8 25 26 25 26 26 9 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 12 13 13 2 5 5 18 33 33 19 34 34 20 35 36 35 36 36 21 37 38 37 38 38 22 39 40 39 40 40 23 41 42 41 42 42 24 43 43 24 44 44 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 19 58 58 112.2688 111.2022 111.0154 111.2412 110.8989 111.3356 111.2336 111.7969 109.2961 107.2546 112.8303 108.8498 106.5256 112.4922 110.1311 109.8752 109.132 110.206 104.716 113.4254 109.2991 109.8348 109.4666 108.5594 105.9855 108.5593 108.7672 113.2471 109.2675 110.412 106.5084 108.1862 113.1222 109.0229 110.4315 109.3704 106.6525 121.988 118.9622 119.0306 118.881 111.8442 129.2653 120.3393 120.79 118.8707 120.4793 120.1884 119.3322 110.0274 112.7937 108.1471 110.2023 108.9807 106.5483 109.9478 112.8316 108.257 110.2455 108.9363 106.4808 109.9322 112.8161 108.2865 110.2121 109.0545 106.4035 110.1142 112.7832 108.0124 110.1719 109.0291 106.5867 120.3736 119.6128 120.0136 120.2064 119.8017 119.9919 111.0935 111.976 110.7246 107.9855 108.0392 106.8312 110.721 112.0546 111.0638 106.8524 107.9403 108.0143 110.7883 112.0132 111.0529 106.8251 108.0016 107.966 110.8078 111.9374 111.0813 106.8495 108.0525 107.921 119.5682 120.2711 120.1607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 45 14 14 14 15 15 15 8 8 8 15 15 15 8 8 8 14 14 14 16 16 16 17 17 17 9 9 9 17 17 17 9 9 9 16 16 16 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 13 13 5 5 12 12 10 10 33 33 10 10 34 34 3 3 3 35 35 35 36 36 36 3 3 3 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 4 4 4 41 41 41 42 42 42 12 12 43 43 13 13 44 44 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 11 11 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 9 9 16 16 16 16 16 16 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 2 5 6 29 30 6 29 30 20 35 36 20 35 36 21 37 38 21 37 38 7 31 32 7 31 32 22 39 40 22 39 40 23 41 42 23 41 42 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 12 13 12 13 12 13 1 2 1 2 1 2 3 29 30 3 29 30 3 29 30 4 31 32 4 31 32 4 31 32 18 33 18 33 19 34 19 34 24 43 24 43 24 44 24 44 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 55 56 57 55 56 57 55 56 57 19 58 19 58 18 58 18 58 1.5813 -177.3981 157.0177 38.2206 -79.9823 -78.558 162.6449 44.442 -74.3966 49.0993 166.671 161.3067 -75.1974 42.3743 160.5972 -75.883 41.6988 -75.0007 48.5192 166.101 -80.3922 42.2785 160.7561 155.1814 -82.1478 36.3297 160.0335 -76.5126 40.9835 -75.4822 47.9716 165.4677 -73.0065 50.5071 168.0332 162.7559 -73.7305 43.7956 65.5789 -56.3986 -171.2463 -60.0664 177.9561 63.1084 -175.1741 62.8483 -51.9994 57.2956 179.7438 -64.3751 -179.0281 -56.5799 59.3012 -61.0045 61.4436 177.3248 109.9518 -68.4391 -15.0955 166.5136 -134.473 47.1361 -158.6432 22.5111 -37.5195 143.6348 84.415 -94.4307 -172.4975 -54.0161 62.8089 -49.9553 68.526 -174.649 64.513 -177.0056 -60.1806 -174.6745 61.0295 -56.0434 62.9702 -61.3259 -178.3988 -52.2938 -176.5898 66.3373 -178.9352 0.9827 -0.5454 179.3726 179.0343 -0.9034 0.5952 -179.3426 0.1702 -179.7741 -179.7494 0.3064 -0.268 179.722 179.6703 -0.3397 -174.1468 65.0197 -54.0927 60.8577 -59.9757 -179.0881 -55.7263 -176.5597 64.3278 -50.9997 68.1889 -170.9075 -176.0178 -56.8292 64.0744 67.4809 -173.3305 -52.4268 -50.5967 68.5755 -170.619 -175.5606 -56.3885 64.4171 67.9816 -172.8463 -52.0407 -53.6363 65.5298 -173.7544 -178.6581 -59.492 61.2237 64.7005 -176.1334 -55.4176 0.1641 -179.8312 -179.8918 0.1128 -0.1149 179.8805 179.8951 -0.1095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 320 348 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 58 58 58 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= 22578 NPrTT= 112234 LenC2= 19796 LenP2D= 60122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.65D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 320 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00180 0.00250 0.00291 0.00325 0.00340 0.00346 0.00357 0.00372 0.00376 0.00379 0.00423 0.00536 0.00564 0.00657 0.00963 0.01541 0.01629 0.01983 0.02012 0.02053 0.02095 0.02104 0.02113 0.02117 0.02123 0.02128 0.02132 0.03423 0.03655 0.03926 0.03940 0.04013 0.04216 0.04376 0.04529 0.04641 0.04698 0.04962 0.05117 0.05300 0.05357 0.05397 0.05404 0.05408 0.05444 0.05465 0.05480 0.05495 0.05509 0.05578 0.05594 0.05630 0.05642 0.06206 0.07696 0.08536 0.08710 0.09102 0.09297 0.09316 0.09348 0.09379 0.09640 0.11832 0.12404 0.12689 0.12733 0.12856 0.12863 0.12920 0.12996 0.15229 0.15690 0.15747 0.15792 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16002 0.16008 0.16024 0.16040 0.16046 0.16075 0.16090 0.16899 0.17697 0.18522 0.18989 0.19678 0.21037 0.21696 0.21916 0.21993 0.22010 0.22050 0.22214 0.22678 0.23132 0.23517 0.25023 0.25441 0.25730 0.26813 0.28066 0.28215 0.28823 0.28858 0.29470 0.29474 0.29521 0.29667 0.30136 0.31017 0.31715 0.32087 0.32115 0.32142 0.32191 0.32193 0.32219 0.32305 0.32346 0.32394 0.32443 0.32463 0.32469 0.32479 0.32490 0.32521 0.32605 0.32775 0.32974 0.33320 0.33543 0.33810 0.33853 0.33863 0.33897 0.33992 0.34126 0.34177 0.34304 0.34329 0.34338 0.34406 0.34494 0.34591 0.34868 0.34906 0.34943 0.35091 0.36742 0.41542 0.41773 0.45301 0.45726 0.45988 0.46888 0.48589 0.49559 0.88635 RFO step: Lambda=-9.01491061D-08. 1 2 0.00110781 0.00000057 0.00000029 0.00000003 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 R56 R57 R58 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 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 2.65482 1.88151 2.36571 2.81178 2.81045 2.81474 2.80653 2.81587 2.81170 2.95840 2.94305 2.94421 2.91314 2.91638 2.08783 2.08579 2.92030 2.08516 2.08788 2.08847 2.11239 2.11655 2.08749 2.67741 2.68626 2.67203 2.06641 2.66584 2.07262 2.91197 2.11721 2.08870 2.91131 2.11657 2.08960 2.91128 2.11664 2.08884 2.91140 2.11648 2.08865 2.66879 2.07119 2.67253 2.07102 2.09054 2.08990 2.08600 2.08577 2.08868 2.09061 2.08611 2.08868 2.09061 2.08603 2.08959 2.09029 2.07056 1.89340 1.97159 1.95999 1.96709 1.95909 1.97455 1.96919 1.94853 1.91737 1.87936 1.96246 1.91626 1.83470 1.98743 1.91833 1.89947 1.89992 1.91343 1.83947 1.98789 1.90359 1.91555 1.90037 1.88679 1.86572 1.94161 1.88470 1.94598 1.90987 1.92072 1.85848 1.94242 1.94158 1.89061 1.92008 1.91186 1.85484 2.14163 2.07740 2.06408 2.10787 1.96465 2.20967 2.10846 2.10076 2.07396 2.11206 2.08929 2.08174 1.96966 1.94607 1.88035 1.91623 1.89077 1.85603 1.97195 1.94094 1.88219 1.91770 1.89524 1.85091 1.97175 1.93732 1.88188 1.91618 1.89953 1.85263 1.97030 1.94488 1.87888 1.91669 1.89196 1.85642 2.10219 2.08623 2.09476 2.09850 2.08866 2.09601 1.93051 1.95275 1.91981 1.87592 1.90002 1.88318 1.92099 1.95411 1.92825 1.88257 1.89860 1.87763 1.92160 1.95470 1.92821 1.88243 1.89766 1.87749 1.92016 1.95416 1.92913 1.88406 1.89963 1.87503 2.08103 2.10096 2.10118 0.03238 -3.06449 2.60385 0.50781 -1.52803 -1.43098 2.75617 0.72032 -1.31860 0.84774 2.87806 2.71991 -1.39694 0.63338 2.68845 -1.42868 0.59373 -1.34403 0.82202 2.84443 -1.41662 0.73127 2.76378 2.61351 -1.52178 0.51073 2.68163 -1.44046 0.58187 -1.34571 0.81539 2.83772 -1.31263 0.85389 2.88315 2.72268 -1.39398 0.63528 1.02703 -1.10973 -3.11599 -1.16242 2.98400 0.97774 3.13167 0.99491 -1.01135 0.99627 3.12293 -1.12169 -3.12263 -0.99597 1.04259 -1.08667 1.04000 3.07856 2.08176 -1.04695 -0.09971 3.05477 -2.18387 0.97061 -2.83393 0.35554 -0.70910 2.48037 1.40561 -1.68811 2.99983 -1.20228 0.83414 -1.13651 0.94456 2.98098 0.86734 2.94841 -1.29835 2.93676 0.77660 -1.25621 0.80832 -1.35184 2.89853 -1.21256 2.91046 0.87765 -3.11967 0.02417 0.00913 -3.13021 3.12204 -0.03493 -0.00725 3.11897 -0.00403 3.13870 3.13534 -0.00511 0.00021 3.13730 -3.12608 0.01101 -3.11551 1.07682 -1.01599 0.98503 -1.10583 3.08455 -1.03501 -3.12587 1.06451 -1.02331 1.07040 -3.12039 3.08114 -1.10833 0.98406 1.06391 -3.12556 -1.03316 -1.02877 1.06557 -3.12503 3.08174 -1.10711 0.98547 1.06087 -3.12798 -1.03540 -1.00455 1.09051 -3.10294 3.09671 -1.09141 0.99833 1.07529 -3.11283 -1.02309 -0.00318 -3.14002 3.13727 0.00043 0.00506 -3.14129 -3.13201 0.00483 0.00003 0.00000 0.00006 -0.00003 -0.00002 -0.00004 -0.00005 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00004 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 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0.00004 -0.00003 0.00006 0.00001 -0.00002 0.00012 -0.00016 -0.00003 0.00002 0.00008 -0.00006 -0.00016 0.00025 -0.00008 0.00010 -0.00004 -0.00004 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00007 -0.00010 0.00006 -0.00001 -0.00004 0.00003 0.00020 -0.00001 -0.00010 0.00000 -0.00014 0.00004 0.00011 -0.00001 -0.00009 0.00000 -0.00003 0.00002 0.00000 -0.00009 0.00008 -0.00003 0.00000 0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00007 -0.00002 -0.00002 -0.00002 0.00006 0.00007 -0.00011 0.00011 -0.00011 0.00015 0.00001 -0.00006 -0.00006 0.00006 -0.00004 0.00005 0.00002 -0.00003 -0.00003 -0.00005 -0.00002 0.00004 0.00005 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00012 -0.00128 -0.00130 -0.00139 -0.00129 -0.00131 -0.00140 -0.00010 -0.00015 -0.00013 0.00002 -0.00002 -0.00001 -0.00042 -0.00027 -0.00029 -0.00050 -0.00036 -0.00038 0.00072 0.00046 0.00047 0.00058 0.00032 0.00033 0.00051 0.00058 0.00054 0.00057 0.00064 0.00060 0.00006 -0.00004 0.00001 0.00004 -0.00006 -0.00001 0.00003 -0.00006 -0.00006 0.00014 0.00005 0.00006 -0.00013 -0.00022 -0.00021 -0.00052 -0.00060 -0.00055 -0.00056 -0.00064 -0.00059 -0.00048 -0.00056 -0.00051 0.00028 0.00036 0.00039 0.00047 0.00048 0.00056 0.00023 0.00033 0.00011 0.00021 0.00004 0.00014 -0.00012 0.00000 0.00009 -0.00001 0.00011 0.00020 0.00001 0.00012 0.00021 -0.00030 0.00000 0.00004 -0.00025 0.00005 0.00009 -0.00028 0.00002 0.00006 0.00006 0.00008 -0.00002 0.00000 -0.00003 -0.00004 0.00005 0.00004 -0.00003 -0.00002 -0.00006 -0.00005 -0.00003 -0.00007 -0.00002 -0.00006 -0.00007 0.00001 -0.00005 0.00003 0.00011 0.00004 0.00002 0.00010 0.00003 0.00047 0.00066 0.00059 0.00034 0.00053 0.00046 0.00037 0.00056 0.00049 0.00059 0.00065 0.00063 0.00052 0.00058 0.00056 0.00052 0.00058 0.00056 -0.00035 -0.00036 -0.00039 -0.00022 -0.00022 -0.00025 -0.00026 -0.00026 -0.00029 0.00006 0.00004 0.00005 0.00003 -0.00002 -0.00001 0.00002 0.00004 2.65488 1.88151 2.36580 2.81170 2.81039 2.81460 2.80647 2.81581 2.81165 2.95842 2.94303 2.94422 2.91321 2.91629 2.08786 2.08577 2.92024 2.08515 2.08794 2.08846 2.11241 2.11657 2.08755 2.67744 2.68631 2.67208 2.06642 2.66588 2.07261 2.91198 2.11721 2.08865 2.91137 2.11661 2.08957 2.91128 2.11668 2.08883 2.91139 2.11649 2.08862 2.66882 2.07121 2.67257 2.07104 2.09058 2.08995 2.08603 2.08581 2.08870 2.09064 2.08614 2.08871 2.09065 2.08606 2.08963 2.09033 2.07059 1.89330 1.97154 1.95987 1.96719 1.95901 1.97455 1.96934 1.94846 1.91743 1.87943 1.96238 1.91613 1.83487 1.98748 1.91839 1.89936 1.89993 1.91339 1.83949 1.98779 1.90362 1.91558 1.90034 1.88685 1.86573 1.94160 1.88482 1.94582 1.90983 1.92074 1.85856 1.94236 1.94142 1.89086 1.92000 1.91197 1.85480 2.14159 2.07742 2.06411 2.10788 1.96464 2.20967 2.10845 2.10073 2.07399 2.11205 2.08930 2.08174 1.96973 1.94596 1.88041 1.91622 1.89073 1.85607 1.97215 1.94093 1.88208 1.91770 1.89509 1.85095 1.97186 1.93731 1.88179 1.91618 1.89950 1.85265 1.97030 1.94480 1.87895 1.91667 1.89195 1.85647 2.10218 2.08625 2.09475 2.09848 2.08869 2.09600 1.93043 1.95273 1.91979 1.87590 1.90008 1.88325 1.92088 1.95423 1.92814 1.88272 1.89862 1.87757 1.92154 1.95476 1.92817 1.88248 1.89768 1.87746 1.92013 1.95411 1.92911 1.88410 1.89968 1.87504 2.08106 2.10094 2.10118 0.03240 -3.06437 2.60257 0.50651 -1.52942 -1.43227 2.75485 0.71893 -1.31870 0.84759 2.87793 2.71992 -1.39697 0.63337 2.68804 -1.42895 0.59344 -1.34453 0.82166 2.84406 -1.41590 0.73174 2.76425 2.61409 -1.52146 0.51106 2.68213 -1.43988 0.58241 -1.34514 0.81603 2.83833 -1.31257 0.85385 2.88316 2.72272 -1.39404 0.63527 1.02706 -1.10980 -3.11605 -1.16228 2.98405 0.97780 3.13155 0.99469 -1.01156 0.99575 3.12233 -1.12224 -3.12320 -0.99661 1.04200 -1.08714 1.03944 3.07805 2.08204 -1.04659 -0.09932 3.05524 -2.18339 0.97117 -2.83370 0.35587 -0.70899 2.48058 1.40565 -1.68796 2.99971 -1.20228 0.83423 -1.13652 0.94467 2.98118 0.86734 2.94854 -1.29814 2.93646 0.77660 -1.25617 0.80806 -1.35179 2.89862 -1.21285 2.91048 0.87771 -3.11961 0.02426 0.00911 -3.13020 3.12201 -0.03497 -0.00720 3.11901 -0.00406 3.13868 3.13529 -0.00516 0.00018 3.13722 -3.12609 0.01095 -3.11558 1.07683 -1.01604 0.98506 -1.10572 3.08460 -1.03499 -3.12577 1.06455 -1.02284 1.07107 -3.11979 3.08148 -1.10780 0.98452 1.06428 -3.12500 -1.03267 -1.02818 1.06622 -3.12441 3.08226 -1.10653 0.98603 1.06139 -3.12740 -1.03484 -1.00491 1.09015 -3.10332 3.09649 -1.09163 0.99807 1.07503 -3.11309 -1.02339 -0.00312 -3.13998 3.13732 0.00046 0.00503 -3.14129 -3.13199 0.00487 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000012 0.005340 0.001108 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.583464e-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 R56 R57 R58 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 11 45 11 8 14 15 9 16 17 6 7 10 11 8 25 26 9 27 28 29 30 31 32 12 13 18 33 19 34 20 35 36 21 37 38 22 39 40 23 41 42 24 43 24 44 46 47 48 49 50 51 52 53 54 55 56 57 58 1.4049 0.9957 1.2519 1.4879 1.4872 1.4895 1.4852 1.4901 1.4879 1.5655 1.5574 1.558 1.5416 1.5433 1.1048 1.1038 1.5454 1.1034 1.1049 1.1052 1.1178 1.12 1.1047 1.4168 1.4215 1.414 1.0935 1.4107 1.0968 1.5409 1.1204 1.1053 1.5406 1.12 1.1058 1.5406 1.1201 1.1054 1.5406 1.12 1.1053 1.4123 1.096 1.4142 1.0959 1.1063 1.1059 1.1039 1.1037 1.1053 1.1063 1.1039 1.1053 1.1063 1.1039 1.1058 1.1061 1.0957 -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|-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 11 8 8 14 9 9 16 6 6 6 7 7 10 5 5 5 8 8 25 5 5 5 9 9 27 3 3 3 6 6 29 4 4 4 7 7 31 5 5 12 1 1 2 10 10 18 10 10 19 3 3 3 20 20 35 3 3 3 21 21 37 4 4 4 22 22 39 4 4 4 23 23 41 12 12 24 13 13 24 14 14 14 46 46 47 15 15 15 49 49 50 16 16 16 52 52 53 17 17 17 55 55 56 18 18 19 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 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 45 14 15 15 16 17 17 7 10 11 10 11 11 8 25 26 25 26 26 9 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 12 13 13 2 5 5 18 33 33 19 34 34 20 35 36 35 36 36 21 37 38 37 38 38 22 39 40 39 40 40 23 41 42 41 42 42 24 43 43 24 44 44 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 19 58 58 108.4839 112.9639 112.299 112.7062 112.2477 113.1335 112.8261 111.6427 109.8574 107.6792 112.4405 109.7936 105.1205 113.8712 109.9123 108.8316 108.8576 109.6314 105.3936 113.8977 109.0675 109.7527 108.8829 108.1054 106.8982 111.2463 107.9853 111.4965 109.4273 110.0491 106.483 111.2926 111.2443 108.3237 110.0126 109.5417 106.2745 122.7062 119.0265 118.2633 120.7722 112.5662 126.605 120.8061 120.3645 118.8292 121.0122 119.7073 119.2748 112.8532 111.5015 107.7363 109.7918 108.3334 106.3428 112.9845 111.2076 107.8414 109.8762 108.589 106.0493 112.9728 111.0003 107.824 109.7889 108.8349 106.1481 112.8899 111.4336 107.6516 109.8184 108.4013 106.3651 120.4466 119.5324 120.0209 120.2351 119.6717 120.0927 110.61 111.8841 109.9969 107.4821 108.8633 107.8985 110.0646 111.9624 110.4805 107.8632 108.782 107.5802 110.0998 111.9962 110.4783 107.8552 108.7276 107.5721 110.0172 111.9652 110.5308 107.9484 108.841 107.4315 119.2344 120.3763 120.3888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 45 14 14 14 15 15 15 8 8 8 15 15 15 8 8 8 14 14 14 16 16 16 17 17 17 9 9 9 17 17 17 9 9 9 16 16 16 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 13 13 5 5 12 12 10 10 33 33 10 10 34 34 3 3 3 35 35 35 36 36 36 3 3 3 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 4 4 4 41 41 41 42 42 42 12 12 43 43 13 13 44 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 11 11 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 9 9 16 16 16 16 16 16 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 2 5 6 29 30 6 29 30 20 35 36 20 35 36 21 37 38 21 37 38 7 31 32 7 31 32 22 39 40 22 39 40 23 41 42 23 41 42 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 12 13 12 13 12 13 1 2 1 2 1 2 3 29 30 3 29 30 3 29 30 4 31 32 4 31 32 4 31 32 18 33 18 33 19 34 19 34 24 43 24 43 24 44 24 44 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 55 56 57 55 56 57 55 56 57 19 58 19 58 18 58 18 1.8551 -175.5821 149.1895 29.0955 -87.5496 -81.9893 157.9166 41.2715 -75.5501 48.5719 164.9006 155.8391 -80.0388 36.2899 154.037 -81.8574 34.0184 -77.0073 47.0983 162.9741 -81.1663 41.899 158.3531 149.743 -87.1917 29.2625 153.6459 -82.5325 33.339 -77.1035 46.7182 162.5896 -75.2082 48.9245 165.1923 155.9982 -79.8691 36.3987 58.8445 -63.5829 -178.5333 -66.6019 170.9707 56.0203 179.4317 57.0043 -57.9461 57.0818 178.9309 -64.2683 -178.9138 -57.0647 59.7362 -62.2613 59.5878 176.3886 119.276 -59.9859 -5.7127 175.0254 -125.1263 55.6118 -162.372 20.3712 -40.6284 142.1148 80.5355 -96.7213 171.8774 -68.8858 47.7925 -65.1175 54.1193 170.7976 49.6948 168.9316 -74.3901 168.2641 44.4961 -71.9755 46.313 -77.455 166.0734 -69.4748 166.7572 50.2856 -178.7441 1.3851 0.5232 -179.3476 178.8796 -2.0012 -0.4153 178.7039 -0.2308 179.8343 179.642 -0.2929 0.012 179.754 -179.1109 0.631 -178.5057 61.697 -58.2117 56.438 -63.3594 176.7319 -59.3018 -179.0991 60.9921 -58.6315 61.3295 -178.7851 176.5361 -63.5029 56.3825 60.9576 -179.0814 -59.196 -58.944 61.0527 -179.0512 176.5705 -63.4328 56.4633 60.7833 -179.22 -59.3239 -57.5566 62.4816 -177.7852 177.4285 -62.5333 57.1999 61.6096 -178.3521 -58.6189 -0.1822 -179.9099 179.7525 0.0247 0.2898 -179.9825 -179.451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 300.2261999999998 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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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 0.5115 -0.5174 -1.0947 1.3144 -137.8793 -144.1955 -150.2537 0.6334 6.0063 -2.1732 6.2302 -0.0860 -6.1442 0.6334 6.0063 -2.1732 -10.1117 -41.2915 -17.1005 -14.8467 -25.3035 20.7242 4.0606 -33.3242 2.5312 -10.5460 -6080.1650 -5022.8331 -1679.4517 -29.3410 162.8966 -64.1841 23.8181 259.6692 95.9935 -1723.0905 -1293.3203 -1005.9734 15.2833 134.8777 -61.9215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:20,21,22,23,14,15,16,17,24,18,19,12,13,6,7,8,9,10,11,5,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15)(16,17)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,18.3,19.3,24.1/rA:58OO1NNCCCCCC3C3C3C3CCCCC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s4s7;s5;s1s2s5;s10;s10;s3;s3;s4;s4;s12;s13;s14;s15;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s1;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2236968 0.1711426 0.1187463 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 299 299 299 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 22578 NPrTT= 112234 LenC2= 19627 LenP2D= 59352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 8.13D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1040.47378242107 -1040.59524623780 -0.121463816736 -1040.92371285768 -0.328466619874 -1039.78144397268 1.142268885001 -1040.89938464205 -1.117940669374 -1041.03450692001 -0.135122277962 -1041.03477698787 -0.000270067853 -1041.03511548270 -0.000338494839 -1041.03515024193 -0.000034759222 -1041.03497647306 0.000173768864 -1041.03498162964 -0.000005156573 -1041.03497887999 0.000002749646 -1041.03498257884 -0.000003698853 -1041.03498270059 -0.000000121743 -1041.03498270275 -0.000000002164 -1041.03498270293 -0.000000000177 -1041.03498270300 -0.000000000070 -1041.03498270303 -0.000000000033 -1041.03498270 18 1.036340120618e+03 -6.883927598805e+03 2.576021090374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 402653184 MDV= 402458043 LenX= 402458043 LenY= 402362738 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. 2.01246679e-01 -2.03565400e-01 -4.30690052e-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 55 56 57 58 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022286295 -0.018993421 -0.011087216 -0.036562544 0.018594015 0.055548941 -0.010567484 -0.006667456 -0.012774790 0.006952925 -0.000149954 0.017700926 0.003367407 0.001288449 0.009832737 -0.002166580 0.004097605 0.004375938 0.001624743 -0.002869480 -0.005581847 0.006528316 0.008538295 0.004279961 -0.003256197 0.006200329 -0.012201565 0.003939188 0.000921671 0.003905517 0.021633469 -0.008016881 -0.040509702 0.005739444 0.001148111 -0.006031894 -0.002135812 0.001865792 0.006828532 0.000653968 0.004862934 0.010320375 0.009034885 -0.001251151 0.007099342 -0.009342712 -0.001733450 -0.007417868 0.000856335 -0.003895453 -0.010644313 0.001759541 -0.001687472 -0.009455584 -0.007897309 -0.003401737 0.005162803 0.001796489 0.001891918 -0.000227351 -0.000377254 0.001463855 0.003500786 0.001208366 -0.001597742 -0.002859625 -0.000854311 0.002074298 -0.000978169 -0.007132554 -0.006798362 -0.004205663 -0.003598400 -0.001572053 -0.003235678 0.002953857 -0.002104185 -0.003063262 -0.003248637 0.004012126 0.001355480 0.002633842 0.001662864 0.005152847 -0.005488958 0.000951244 0.004728440 -0.003216651 0.000344317 -0.000799956 0.003052691 -0.001272894 0.001976941 0.005563677 -0.006394859 -0.003138139 0.002132331 0.000235278 -0.000743171 0.000393574 0.000705351 0.002587798 -0.002320034 -0.003487817 -0.002430297 0.003398629 -0.004690476 -0.000676668 -0.001479847 -0.001113385 -0.004409088 0.000666011 0.004604018 -0.003842400 0.001220134 0.001841355 0.004234575 0.002360940 0.005645731 -0.000185148 0.000307320 -0.001368128 0.004498218 -0.005122943 -0.000404030 0.002383037 0.000426637 -0.001164319 -0.004566822 -0.003492264 -0.001725304 0.002426680 -0.004128260 0.003022478 0.000120861 0.000085803 0.004446125 -0.006673489 0.002486857 -0.003040460 -0.002884131 -0.000468629 0.001923669 0.003918785 0.003238032 -0.001695453 0.001982655 -0.002294562 0.004498199 -0.003551258 -0.007282350 -0.000270894 0.002890242 -0.004070672 -0.000669017 -0.001550118 0.004774247 0.003714130 0.000378838 0.005374437 -0.005710877 0.000307717 0.000799191 -0.001931106 -0.004147968 -0.002763455 0.001635898 0.002911787 0.003366821 0.006879431 0.001851593 -0.003347982 -0.003391670 -0.002389173 0.055548941 0.008034934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1041.04983554848 -1041.04985263494 -0.000017086458 -1041.04985259881 0.000000036127 -1041.04985270694 -0.000000108128 -1041.04985271031 -0.000000003369 -1041.04985271208 -0.000000001771 -1041.04985271219 -0.000000000111 -1041.04985271210 0.000000000093 -1041.04985271 8 1.035604654858e+03 -6.824345737169e+03 2.546569958865e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 402653184 MDV= 402458043 LenX= 402458043 LenY= 402362738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809917 -18.766345 -13.981601 -13.977993 -10.034873 -9.937219 -9.921702 -9.915159 -9.914357 -9.912024 -9.911929 -9.910705 -9.910233 -9.907693 -9.907444 -9.906962 -9.905437 -9.903920 -9.892811 -9.889361 -9.880100 -9.878323 -9.878057 -9.875265 -1.016520 -0.934936 -0.830083 -0.826519 -0.785708 -0.747630 -0.683106 -0.681379 -0.679221 -0.677294 -0.674442 -0.652904 -0.629248 -0.617759 -0.569726 -0.566877 -0.554717 -0.552160 -0.545476 -0.538296 -0.505973 -0.501874 -0.490138 -0.466390 -0.443163 -0.429972 -0.425544 -0.421172 -0.415227 -0.411136 -0.408303 -0.397395 -0.395458 -0.390862 -0.389810 -0.384613 -0.377757 -0.374369 -0.373070 -0.366996 -0.356230 -0.345050 -0.339131 -0.337038 -0.330173 -0.327896 -0.324124 -0.323321 -0.318026 -0.312194 -0.310757 -0.309244 -0.306063 -0.303579 -0.301431 -0.298695 -0.291918 -0.289033 -0.282851 -0.279413 -0.276773 -0.274275 -0.273358 -0.234915 -0.227033 -0.219058 -0.156244 -0.152096 -0.058694 -0.040710 -0.030275 0.034000 0.054681 0.078661 0.082623 0.086843 0.090467 0.092532 0.098753 0.100209 0.102835 0.108103 0.116593 0.118639 0.120694 0.122723 0.125705 0.129288 0.136381 0.137974 0.140329 0.142242 0.148681 0.152786 0.155045 0.158502 0.162030 0.164447 0.165043 0.170388 0.174649 0.180273 0.181634 0.182951 0.184353 0.185935 0.188937 0.190101 0.190324 0.193624 0.197585 0.201476 0.203326 0.209876 0.213533 0.217530 0.224317 0.227225 0.229726 0.230199 0.238466 0.250223 0.252612 0.260600 0.264986 0.273515 0.275510 0.277805 0.282893 0.284728 0.286453 0.290730 0.296661 0.300946 0.305038 0.311964 0.318900 0.323328 0.326508 0.335937 0.339896 0.343592 0.346293 0.355912 0.361239 0.365059 0.370629 0.372429 0.379783 0.387321 0.389173 0.395287 0.399330 0.406353 0.406758 0.415434 0.417863 0.423195 0.430808 0.436959 0.443220 0.445447 0.452251 0.453600 0.457582 0.468161 0.476090 0.479494 0.484475 0.485079 0.495966 0.500897 0.507351 0.512435 0.522565 0.528417 0.554208 0.561415 0.579394 0.581913 0.591502 0.598438 0.612406 0.624248 0.631047 0.643206 0.650158 0.662576 0.691651 0.702646 0.720598 0.739982 0.752816 0.757792 0.769741 0.799147 0.821525 0.828341 0.838600 0.854543 0.863565 0.890949 0.901628 0.906776 0.910086 0.920468 0.921148 0.939759 0.949703 0.954727 0.969870 0.971826 0.977812 0.985515 0.989026 1.005125 1.008061 1.019365 1.038193 1.043884 1.044928 1.056293 1.063030 1.072128 1.084220 1.085203 1.098790 1.102964 1.104619 1.112335 1.114927 1.123923 1.129549 1.140703 1.155144 1.162209 1.174139 1.175988 1.203691 1.208015 1.228035 1.242056 1.251140 1.283849 1.300045 1.316915 1.325958 1.333457 1.362413 1.381597 1.392493 1.422734 1.465951 1.474785 1.516943 1.534500 1.576814 1.600935 1.682779 1.788765 22.328670 22.475706 22.518455 22.523458 22.556603 22.561226 22.567232 22.570404 22.598696 22.611489 22.637600 22.649236 22.652765 22.657287 22.669415 22.681656 22.695209 22.713326 22.746504 22.788300 31.560336 31.570845 41.480948 41.565793 29.115727 29.116601 22.049389 22.049439 15.956111 15.957420 15.954827 15.957482 15.959054 15.959088 15.958931 15.957734 15.958996 15.955323 15.955343 15.956241 15.954242 15.954118 15.955788 15.955994 15.956926 15.956949 15.957086 15.957068 2.503051 2.855842 1.702181 1.706480 1.465948 1.457677 1.450434 1.399531 1.401453 1.499397 1.568708 1.548422 1.478996 1.577738 1.608425 1.458490 1.386508 1.390160 1.478836 1.496192 1.515806 1.334286 1.350493 1.098747 1.190265 1.157037 1.356055 1.552301 1.154596 1.285265 1.686455 1.230840 1.245269 1.183010 1.126093 1.073464 1.233678 1.124649 1.153196 1.185301 1.452671 1.639731 1.387137 1.116906 1.253603 1.153274 1.237353 1.144887 1.133482 1.269726 1.318621 1.247169 1.196390 1.185189 1.190893 1.266265 1.341382 1.390589 1.353933 1.286949 1.353672 2.067976 1.524569 2.058563 1.153275 1.551361 1.694083 1.695523 2.080128 1.391504 1.694763 1.539755 1.049419 1.105007 1.231263 1.261702 1.319799 1.165866 1.254198 1.235486 1.159077 1.140335 1.314229 1.670714 1.156413 1.317506 1.333767 1.256972 1.229711 1.389992 1.227758 1.192891 1.317330 1.051697 1.213672 1.348083 1.203499 1.399705 1.212312 1.266820 1.554588 1.277290 1.072843 1.189568 1.130659 1.118941 1.162166 1.236488 1.231649 1.197976 1.250939 1.169935 1.262694 1.227510 1.188577 1.257305 1.293606 1.384520 1.329921 1.415452 1.423846 1.495895 1.513869 1.273032 1.508352 1.616455 1.570061 1.374014 1.319002 1.717949 1.754619 1.560688 1.551270 1.420402 1.395892 1.654313 1.306729 1.852564 1.701833 1.885407 1.742216 1.617128 1.515939 1.568801 1.787009 1.682725 1.893712 1.815160 1.824897 1.996871 2.152435 2.190198 2.055273 2.134279 1.870460 2.155506 2.142653 1.961586 1.892975 2.072314 2.151244 2.136008 2.146078 2.279430 1.933296 1.888327 2.471016 2.344786 1.922669 2.184579 2.004787 2.045663 1.982552 2.133803 2.209102 2.184865 2.053830 1.980000 2.179301 2.154638 2.042608 2.135921 2.418172 3.041867 2.182415 2.125885 2.220837 1.957728 2.234681 2.407129 2.503106 2.337089 2.571507 2.366515 2.257785 2.621854 2.537983 2.605459 2.937452 2.664722 2.593392 2.990775 2.896048 2.955201 2.870127 2.920391 3.023347 2.856980 2.907029 2.826407 2.792991 2.912930 2.897465 2.854624 2.866853 2.857407 2.724463 2.836564 2.738128 2.637710 2.881194 2.968538 2.733275 2.627930 2.632794 2.655872 2.626730 2.699195 2.670416 2.617406 2.816155 2.573689 2.625647 2.680798 2.656745 2.780867 2.684447 2.825610 2.649187 2.718348 2.674433 2.814914 2.724610 2.902670 2.835779 2.838129 2.957035 2.824872 2.749392 2.842563 2.867489 2.867401 2.933530 3.312864 3.293976 3.713195 3.477186 3.595584 4.795513 5.185898 57.406315 57.399732 57.402967 57.402020 57.410487 57.409020 57.410030 57.409189 57.410517 57.407918 57.378981 57.384467 57.382638 57.394155 57.383974 57.394869 57.393322 57.388280 57.397072 57.383449 80.071418 80.070970 105.851478 105.838950 1.035604654858D+03 PT13927.200S 2017-12-21T05:20:17.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13229 0.85942 0.94848 0.87837 1.16208 1.14546 1.16198 0.38444 0.37436 0.37033 1.13243 0.85921 0.97082 0.83905 1.14981 1.15393 1.11180 0.37234 0.39693 0.22010 1.15955 0.83070 0.83780 0.80560 0.99975 0.93434 1.03330 0.17734 0.11724 0.21910 1.15955 0.83070 0.83820 0.80635 0.92512 0.88929 1.15231 0.09667 0.04526 0.37093 1.17428 0.81374 0.71916 0.60203 0.88968 0.87720 0.84796 -0.03418 -0.04141 -0.05997 1.17428 0.81404 0.72050 0.67822 0.90861 0.86471 0.89041 0.21366 0.11078 0.12374 1.17426 0.81407 0.71883 0.68783 0.85623 0.92051 0.89201 0.11005 0.15550 0.15701 1.17432 0.81411 0.72632 0.66967 0.91858 0.81734 0.89464 0.19511 0.04793 0.12543 1.17432 0.81407 0.72430 0.68979 0.83586 0.92600 0.86861 0.08019 0.15858 0.15221 1.17437 0.81377 0.75194 0.41799 0.86280 0.82257 0.91123 -0.04510 0.06636 -0.19832 1.17461 0.81368 0.80598 0.26354 0.76032 0.76392 0.92799 0.14363 0.14828 0.13518 1.17433 0.81397 0.75024 0.55084 0.89051 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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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13237 0.85934 0.95317 0.89255 1.16346 1.12736 1.15313 0.40155 0.36504 0.36845 1.13253 0.85914 0.97489 0.85903 1.12547 1.15978 1.09233 0.38614 0.40716 0.23417 1.15941 0.83087 0.82768 0.77749 0.93466 0.92834 1.14071 0.08642 0.08916 0.32944 1.15941 0.83087 0.82743 0.77824 0.91070 0.90377 1.18971 0.06572 0.04714 0.39318 1.17434 0.81378 0.71933 0.61212 0.87773 0.86695 0.84463 -0.00734 -0.01723 -0.07246 1.17429 0.81406 0.72240 0.66898 0.91291 0.85569 0.89130 0.20760 0.10503 0.13002 1.17427 0.81408 0.71934 0.69046 0.86043 0.91870 0.88914 0.10180 0.15431 0.16853 1.17432 0.81413 0.72702 0.66601 0.88949 0.85106 0.89048 0.16006 0.07738 0.14870 1.17432 0.81409 0.72559 0.68456 0.81895 0.92820 0.88252 0.05220 0.17108 0.16916 1.17442 0.81382 0.75054 0.44432 0.85806 0.81841 0.89316 -0.06661 0.05680 -0.16079 1.17471 0.81371 0.80593 0.29657 0.74131 0.75506 0.91142 0.14753 0.15315 0.11767 1.17437 0.81399 0.75013 0.57287 0.89579 0.82411 0.89839 0.16985 0.15933 0.14543 1.17436 0.81401 0.75054 0.55788 0.87157 0.82799 0.92088 0.07774 0.17141 0.21984 1.17436 0.81424 0.73397 0.61373 0.90793 0.84393 0.86962 0.12218 0.09695 0.14971 1.17435 0.81423 0.73327 0.62290 0.79966 0.90951 0.91247 0.05586 0.15196 0.15286 1.17435 0.81423 0.73275 0.62587 0.88227 0.85107 0.88998 0.10363 0.12062 0.14344 1.17435 0.81424 0.73398 0.61408 0.89392 0.81261 0.91541 0.15726 0.04672 0.16470 1.17441 0.81409 0.75333 0.53792 0.87164 0.81989 0.91305 0.03376 0.17091 0.15911 1.17441 0.81410 0.75383 0.53770 0.88697 0.81977 0.89868 0.17189 0.15421 0.04415 1.17426 0.81431 0.72699 0.68141 0.87783 0.89950 0.92502 0.14996 0.19614 0.23107 1.17426 0.81433 0.72702 0.67631 0.90762 0.89686 0.89930 0.20043 0.18390 0.19848 1.17426 0.81433 0.72705 0.67606 0.90160 0.90986 0.89193 0.19062 0.21603 0.17572 1.17426 0.81431 0.72689 0.68174 0.90603 0.89459 0.90251 0.20232 0.17552 0.19883 1.17442 0.81415 0.75491 0.54061 0.88144 0.82864 0.89335 0.12429 0.20335 0.02822 0.51375 0.24570 0.51458 0.25709 0.51293 0.25255 0.51492 0.25716 0.51959 0.26757 0.51285 0.26663 0.51410 0.27483 0.51895 0.26313 0.51905 0.22529 0.51465 0.22940 0.51289 0.30059 0.51801 0.27855 0.51264 0.29964 0.51823 0.26703 0.51273 0.30101 0.51696 0.25496 0.51292 0.29870 0.51794 0.27890 0.51625 0.25863 0.51620 0.25715 0.47300 0.14988 0.50950 0.28420 0.51367 0.28003 0.50896 0.26149 0.50900 0.26101 0.51252 0.28167 0.50961 0.28552 0.50924 0.26465 0.51247 0.28103 0.50956 0.28478 0.50901 0.26314 0.51356 0.27749 0.50945 0.28262 0.51590 0.25494 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 55 56 57 58 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.416413 -0.230644 -0.104185 -0.106169 0.188148 -0.482282 -0.491040 -0.398664 -0.420667 0.417871 0.082949 -0.404258 -0.386209 -0.326621 -0.327078 -0.338224 -0.327268 -0.248097 -0.255721 -0.676508 -0.678520 -0.677459 -0.677013 -0.243380 0.240557 0.228334 0.234520 0.227928 0.212840 0.220517 0.211069 0.217918 0.255659 0.255953 0.186516 0.203445 0.187716 0.214738 0.186258 0.228082 0.188379 0.203158 0.225122 0.226653 0.377122 0.206299 0.206296 0.229548 0.229993 0.205801 0.204867 0.226109 0.206500 0.205657 0.227857 0.208956 0.207931 0.229158 0.00000 1.97564813e-01 -1.56617334e-01 -5.48949423e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5022 -0.3981 -1.3953 1.5354 -137.2110 -143.1926 -152.8546 1.7241 5.3960 -2.7880 7.2084 1.2268 -8.4352 1.7241 5.3960 -2.7880 -17.1254 -45.9333 -16.1691 -15.6825 -28.5480 22.0133 0.6390 -37.7794 -1.9965 -11.0322 -6769.3992 -4996.3213 -1528.3981 116.0147 240.8743 44.5415 40.5086 318.1767 102.3999 -1850.9091 -1404.1026 -988.6965 -9.0982 166.9683 -4.7630 0 -1041.0498527 8.564E-9 1.612E-5 5.3593022,0.9120792,-6.2713814,1.281836,4.0118174,-2.0727784 C01 [X(C20H34N2O2)] 0.1975648 -0.1566173 -0.5489494 @ 0.000028562 -0.000027018 -0.000024292 -0.000027410 0.000007526 0.000050061 -0.000030214 -0.000023342 0.000007140 -0.000010426 -0.000017939 0.000043472 -0.000067233 -0.000033743 -0.000000111 0.000012199 0.000043422 -0.000035997 0.000030210 -0.000008741 0.000019568 0.000004060 0.000011538 0.000015387 0.000013015 0.000002998 -0.000050314 0.000046296 0.000027067 -0.000013173 0.000053844 0.000007469 -0.000008622 0.000010521 0.000007283 -0.000003425 -0.000013001 0.000007307 0.000022703 -0.000001020 0.000006342 0.000014034 0.000050333 -0.000002862 -0.000011166 -0.000021586 -0.000006172 -0.000028476 0.000007102 -0.000006078 -0.000020813 -0.000001501 -0.000004926 -0.000016553 -0.000015898 0.000001250 0.000014447 -0.000000350 -0.000001241 0.000017482 -0.000001157 0.000015959 0.000016557 -0.000006171 0.000001116 0.000002884 0.000003486 -0.000008458 -0.000000422 -0.000000617 -0.000001244 -0.000003424 0.000006360 0.000000113 0.000011369 0.000009327 -0.000002746 -0.000003675 0.000006125 0.000000648 -0.000000250 -0.000014232 -0.000002722 -0.000023685 -0.000005643 -0.000001049 0.000009213 -0.000025325 -0.000001043 0.000000008 0.000010293 -0.000005881 0.000004950 -0.000016047 0.000018121 0.000017189 0.000007632 0.000007240 -0.000002770 -0.000002374 -0.000000842 -0.000001570 0.000000811 -0.000014326 0.000007455 0.000019585 -0.000004590 0.000004688 -0.000002198 0.000003106 -0.000010987 0.000002336 0.000014377 0.000004401 0.000003475 0.000007629 0.000006672 -0.000005725 0.000005911 -0.000008453 -0.000008563 -0.000005689 0.000003677 -0.000012069 0.000002855 -0.000004919 -0.000005665 -0.000000816 -0.000010245 -0.000006693 -0.000006368 0.000001050 -0.000006372 0.000002411 -0.000004458 -0.000008469 0.000006004 -0.000010949 0.000015763 -0.000004164 -0.000011716 -0.000006415 0.000001786 0.000018913 0.000013817 -0.000015179 0.000017179 -0.000014040 0.000004776 0.000001752 -0.000008972 -0.000007876 0.000003047 -0.000014892 0.000001293 -0.000014130 0.000013197 0.000008872 -0.000006529 0.000006595 -0.000011808 -0.000001041 0.000002010 -0.000007297 -0.000013390 -0.000016135 0.000004936 0.000010188 0.000008750 0.000011859 0.000006551 -0.000009291 -0.000007056 -0.000006486 300.2261999999998 AuxInfo=1/0/N:20,21,22,23,14,15,16,17,24,18,19,12,13,6,7,8,9,10,11,5,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15)(16,17)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,18.3,19.3,24.1/rA:58OO1NNCCCCCC3C3C3C3CCCCC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s4s7;s5;s1s2s5;s10;s10;s3;s3;s4;s4;s12;s13;s14;s15;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s1;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000231691 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C20H34N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:20,21,22,23,14,15,16,17,24,18,19,12,13,6,7,8,9,10,11,5,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15)(16,17)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,18.3,19.3,24.1/rA:58OO1NNCCCCCC3C3C3C3CCCCC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s4s7;s5;s1s2s5;s10;s10;s3;s3;s4;s4;s12;s13;s14;s15;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s1;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31194.inp" -scrdir="/scratch/" chk=000231691-Freq.chk nprocshared=4 mem=3GB #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 000231691 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000332 0.000082 0.087107 0.022744 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.818233e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2201.1212837065 308 712 308 92 92 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 58 58 58 1.00e+00 60 F C20H34N2O2 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 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:20,21,22,23,14,15,16,17,24,18,19,12,13,6,7,8,9,10,11,5,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15)(16,17)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,18.3,19.3,24.1/rA:58OO1NNCCCCCC3C3C3C3CCCCC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s4s7;s5;s1s2s5;s10;s10;s3;s3;s4;s4;s12;s13;s14;s15;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s1;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2236968 0.1711426 0.1187463 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= 22578 NPrTT= 112234 LenC2= 19627 LenP2D= 59352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 8.13D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1040.49670995848 -1040.69342863143 -0.196718672947 -1040.87837536961 -0.184946738186 -1039.16555754104 1.712817828567 -1040.84374078900 -1.678183247951 -1041.04889068631 -0.205149897313 -1041.04855370119 0.000336985122 -1041.04953390375 -0.000980202560 -1041.04958193927 -0.000048035522 -1041.04976915328 -0.000187214013 -1041.04977031085 -0.000001157572 -1041.04976744600 0.000002864855 -1041.04977497966 -0.000007533665 -1041.04977541615 -0.000000436488 -1041.04977542566 -0.000000009510 -1041.04977542593 -0.000000000264 -1041.04977542604 -0.000000000114 -1041.04977542605 -0.000000000011 -1041.04977543 18 1.035605184229e+03 -6.824346473842e+03 2.546570230481e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307474 IEndB= 307474 NGot= 402653184 MDV= 402457523 LenX= 402457523 LenY= 402362218 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 402652292 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= 750000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 3.01D+02 5.51D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 9.06D+01 1.86D+00. 174 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 1.96D-01 5.23D-02. 174 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 4.42D-05 5.44D-04. 81 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 6.17D-09 5.15D-06. 4 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 3.22D-13 3.33D-08. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 8.18D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 784 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.749 18.449 242.375 -5.774 10.905 211.228 407.958 37.122 365.620 -32.918 33.414 410.340 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13291S 2017-12-21T06:16:01.000+01:00 -18.80992 -18.76635 -13.98158 -13.97802 -10.03487 -9.93721 -9.92167 -9.91515 -9.91435 -9.91203 -9.91192 -9.91071 -9.91023 -9.90768 -9.90743 -9.90695 -9.90542 -9.90390 -9.89281 -9.88937 -9.88010 -9.87833 -9.87805 -9.87527 -1.01652 -0.93494 -0.83008 -0.82653 -0.78569 -0.74762 -0.68310 -0.68137 -0.67922 -0.67730 -0.67444 -0.65290 -0.62925 -0.61776 -0.56972 -0.56688 -0.55471 -0.55216 -0.54547 -0.53829 -0.50597 -0.50187 -0.49014 -0.46637 -0.44317 -0.42997 -0.42554 -0.42117 -0.41523 -0.41113 -0.40830 -0.39739 -0.39546 -0.39086 -0.38981 -0.38461 -0.37776 -0.37437 -0.37307 -0.36700 -0.35623 -0.34505 -0.33913 -0.33704 -0.33017 -0.32790 -0.32413 -0.32332 -0.31802 -0.31219 -0.31076 -0.30924 -0.30606 -0.30357 -0.30143 -0.29870 -0.29192 -0.28903 -0.28285 -0.27941 -0.27677 -0.27428 -0.27336 -0.23492 -0.22703 -0.21906 -0.15623 -0.15211 -0.05870 -0.04070 -0.03027 0.03400 0.05468 0.07867 0.08263 0.08684 0.09047 0.09254 0.09875 0.10021 0.10283 0.10811 0.11661 0.11864 0.12070 0.12274 0.12571 0.12930 0.13639 0.13798 0.14033 0.14224 0.14869 0.15279 0.15505 0.15851 0.16203 0.16446 0.16504 0.17039 0.17465 0.18027 0.18164 0.18296 0.18435 0.18594 0.18893 0.19010 0.19033 0.19362 0.19758 0.20148 0.20332 0.20989 0.21353 0.21753 0.22432 0.22723 0.22972 0.23020 0.23848 0.25023 0.25264 0.26061 0.26499 0.27352 0.27551 0.27782 0.28290 0.28476 0.28646 0.29074 0.29667 0.30095 0.30507 0.31197 0.31892 0.32333 0.32654 0.33593 0.33990 0.34359 0.34631 0.35593 0.36124 0.36506 0.37064 0.37245 0.37982 0.38733 0.38918 0.39529 0.39933 0.40635 0.40691 0.41544 0.41787 0.42319 0.43085 0.43696 0.44323 0.44545 0.45226 0.45361 0.45759 0.46817 0.47611 0.47950 0.48447 0.48510 0.49597 0.50090 0.50735 0.51243 0.52256 0.52843 0.55422 0.56142 0.57942 0.58193 0.59152 0.59847 0.61242 0.62425 0.63107 0.64319 0.65018 0.66254 0.69167 0.70264 0.72061 0.73999 0.75281 0.75778 0.76973 0.79914 0.82156 0.82836 0.83859 0.85456 0.86358 0.89095 0.90163 0.90677 0.91010 0.92047 0.92115 0.93978 0.94970 0.95472 0.96988 0.97184 0.97781 0.98551 0.98903 1.00513 1.00807 1.01936 1.03819 1.04389 1.04495 1.05629 1.06304 1.07213 1.08421 1.08519 1.09879 1.10296 1.10463 1.11234 1.11494 1.12393 1.12955 1.14070 1.15515 1.16222 1.17414 1.17601 1.20370 1.20802 1.22804 1.24206 1.25114 1.28386 1.30004 1.31692 1.32598 1.33346 1.36242 1.38161 1.39250 1.42274 1.46595 1.47479 1.51694 1.53449 1.57680 1.60093 1.68276 1.78877 22.32869 22.47571 22.51846 22.52346 22.55661 22.56123 22.56724 22.57041 22.59871 22.61149 22.63760 22.64924 22.65277 22.65729 22.66941 22.68167 22.69522 22.71333 22.74652 22.78832 31.56034 31.57084 41.48094 41.56579 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 55 56 57 58 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.416426 -0.230643 -0.104249 -0.106157 0.188871 -0.482759 -0.491069 -0.398732 -0.420743 0.418217 0.082678 -0.404482 -0.386172 -0.326640 -0.327009 -0.338163 -0.327301 -0.248079 -0.255793 -0.676495 -0.678401 -0.677466 -0.677077 -0.243408 0.240693 0.228314 0.234494 0.227934 0.212882 0.220571 0.211087 0.217957 0.255679 0.255867 0.186533 0.203436 0.187706 0.214705 0.186244 0.228052 0.188357 0.203163 0.225113 0.226646 0.377129 0.206307 0.206308 0.229536 0.229972 0.205771 0.204838 0.226098 0.206509 0.205652 0.227864 0.208974 0.207949 0.229156 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 N N C C C C C C C C C C C C C C C C C C C C -0.039297 -0.230643 -0.104249 -0.106157 0.188871 -0.013752 -0.028641 0.034721 0.008302 0.418217 0.082678 -0.148802 -0.130305 0.063329 0.075401 0.076133 0.064218 -0.022966 -0.029147 -0.034344 -0.037820 -0.039206 -0.032290 -0.014252 0.00000 2.52587743e-01 -1.10822250e-01 -5.37208455e-01 2.64748833e+02 1.84490766e+01 2.42374549e+02 -5.77379801e+00 1.09051728e+01 2.11228410e+02 -10.8275 -8.3670 -0.0009 -0.0008 -0.0006 3.4077 15.5669 20.0812 27.2688 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0392 19.4629 27.1119 36.7553 40.6686 48.2641 57.7250 61.3009 72.3892 76.3403 84.3232 86.1450 110.2514 115.3661 124.8326 162.7521 180.5666 186.6213 196.9310 213.6038 226.6308 237.5917 262.2584 271.2866 284.3163 294.0476 315.5764 319.0615 324.6932 345.0735 359.2365 404.4470 405.2849 419.6833 434.3409 445.6145 471.6894 474.3511 490.3341 527.8003 578.3470 597.1283 616.1855 616.4781 697.1259 705.3282 717.3204 738.2821 743.6660 764.9348 778.0745 790.2499 794.9913 795.6610 797.0005 827.8867 854.6839 863.4362 905.1627 915.1473 924.1170 947.4852 979.6111 984.4932 988.5423 990.0714 995.7204 1012.5872 1028.8080 1042.5186 1054.4719 1061.4811 1073.2717 1074.6308 1078.5183 1081.3972 1083.9863 1084.0424 1084.4247 1090.4193 1102.4960 1126.3233 1137.0869 1155.7625 1173.9357 1187.4843 1196.3634 1202.6552 1204.2784 1205.2571 1245.5061 1254.9066 1274.9527 1280.4467 1284.1250 1288.7354 1289.7157 1297.7433 1306.2624 1317.6951 1320.9790 1328.7488 1359.5791 1364.6027 1368.1610 1369.6748 1376.5985 1382.7714 1384.9180 1385.8706 1386.3592 1386.5637 1387.4706 1433.6432 1459.3157 1460.0650 1461.2402 1462.4962 1469.6989 1470.5277 1471.7750 1475.1494 1477.9777 1480.5213 1481.0403 1485.3070 1485.4516 1488.4855 1489.2548 1491.6015 1494.0632 1589.0634 1608.7454 1636.2441 2848.5810 2849.2483 2850.9404 2857.4949 2865.2356 2879.2943 2978.3749 2980.9049 2981.9166 2982.1017 3016.0938 3021.7599 3025.2509 3028.5631 3030.0917 3030.8687 3033.3458 3035.8125 3068.1831 3071.7386 3073.4449 3074.3587 3075.2711 3078.5313 3089.9473 3090.6100 3090.7621 3091.2994 3119.4951 3127.6761 3140.2852 3155.8577 3167.8630 3511.2782 3.3244 3.2383 3.8679 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