Gaussian 09 GINC-KIMIK2032 CBGUSER 000054526 EM64L-G09RevD.01 20-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 328.2362999999998 0 1 AuxInfo=1/0/N:22,18,15,10,11,25,26,8,9,14,23,24,6,7,12,17,13,21,19,20,16,5,4,3,2,1/E:(4,5)(8,9)(13,14)/CRV:6.3,7.3,11.3,12.3,19.3,20.3,21.3,24.1/rA:60OOO1NNCCCCCCCCCCC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8;s9s10;s4;s1s12;;s14;s1s3s5;s2s14;s15;;s5s19;s2s19;s18;s19;s20;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s21;s21;s5;s22;s22;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24633.inp" -scrdir="/scratch/" chk=000054526.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000054526 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R59 R60 R61 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 14 15 15 15 17 17 18 18 18 19 19 19 20 21 21 22 22 22 23 23 24 24 25 25 26 13 16 17 21 16 6 7 12 16 20 53 8 27 28 9 29 30 10 31 32 11 33 34 11 35 36 37 38 13 39 40 41 42 15 17 43 44 18 45 46 47 48 22 49 50 20 21 23 24 51 52 54 55 56 25 57 26 58 26 59 60 1.4215 1.3743 1.4212 1.4213 1.225 1.4679 1.4693 1.4674 1.3814 1.4135 1.0158 1.5318 1.0982 1.0984 1.5284 1.0949 1.0976 1.5232 1.0965 1.0978 1.5248 1.0981 1.0971 1.523 1.0974 1.0972 1.0976 1.0977 1.5204 1.0982 1.0973 1.0943 1.097 1.527 1.5222 1.0973 1.0959 1.5284 1.0966 1.0969 1.0962 1.096 1.5205 1.0946 1.0962 1.395 1.4943 1.3949 1.3949 1.0969 1.0967 1.0945 1.0947 1.0946 1.3949 1.0868 1.3948 1.0805 1.3948 1.086 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A108 A109 A110 A111 A112 A113 13 17 6 6 7 16 16 20 4 4 4 8 8 27 4 4 4 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 11 11 35 9 9 9 10 10 37 4 4 4 13 13 39 1 1 1 12 12 41 15 15 15 17 17 43 14 14 14 18 18 45 1 1 3 2 2 2 14 14 47 15 15 15 22 22 49 20 20 21 5 5 19 2 2 2 19 19 51 18 18 18 54 54 55 19 19 25 20 20 26 23 23 26 24 24 25 1 2 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 16 21 7 12 12 20 53 53 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 11 35 36 35 36 36 10 37 38 37 38 38 13 39 40 39 40 40 12 41 42 41 42 42 17 43 44 43 44 44 18 45 46 45 46 46 3 5 5 14 47 48 47 48 48 22 49 50 49 50 50 21 23 23 19 24 24 19 51 52 51 52 52 54 55 56 55 56 56 25 57 57 26 58 58 26 59 59 25 60 60 116.4403 111.5365 114.0793 109.3547 109.9458 128.0042 115.4684 116.5268 115.5642 108.2137 110.6082 105.9008 109.5998 106.4545 112.0255 110.3391 111.7248 105.3277 111.3403 105.6984 113.0957 111.0142 107.2263 111.1921 107.7292 106.2054 115.6584 108.7662 109.4876 107.5912 109.7323 105.0561 114.725 108.8915 109.782 107.771 109.5837 105.6779 116.9219 108.9785 107.8837 107.9282 109.0286 105.5208 110.6776 109.7917 111.6872 106.5974 110.9043 106.9829 108.7386 110.1 108.6956 112.8222 108.5744 107.8208 111.6752 108.791 110.152 108.999 109.5088 107.6167 111.3346 110.1664 109.627 108.8858 109.6557 107.0722 123.1493 109.1088 127.742 108.8527 109.8641 109.6905 110.1703 109.4528 108.7991 111.4973 109.9505 109.8099 109.1513 109.1911 107.1353 121.1614 119.9925 118.8461 120.8592 119.1459 119.9948 109.2888 110.1937 108.8302 109.206 110.7972 108.5161 110.2285 110.9953 111.0052 108.0604 108.1101 108.3364 120.0056 120.9387 119.0556 120.0068 124.5605 115.4327 119.9983 120.0097 119.992 120.002 120.0826 119.9154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 13 13 21 21 21 17 17 17 7 7 7 12 12 12 6 6 6 12 12 12 6 6 6 7 7 7 20 20 53 53 16 16 53 53 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 4 4 4 39 39 39 40 40 40 17 17 17 43 43 43 44 44 44 15 15 15 43 43 43 44 44 44 14 14 14 45 45 45 46 46 46 15 15 15 49 49 49 50 50 50 21 21 23 23 20 20 20 23 23 23 20 20 21 21 5 5 19 19 19 19 57 57 20 20 58 58 23 23 59 59 1 1 1 1 1 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 13 13 13 16 16 17 17 17 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 16 16 16 16 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 12 41 42 3 5 14 47 48 19 51 52 8 27 28 8 27 28 9 29 30 9 29 30 13 39 40 13 39 40 1 3 1 3 19 24 19 24 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 11 35 36 11 35 36 11 35 36 10 37 38 10 37 38 10 37 38 9 37 38 9 37 38 9 37 38 1 41 42 1 41 42 1 41 42 18 45 46 18 45 46 18 45 46 2 47 48 2 47 48 2 47 48 22 49 50 22 49 50 22 49 50 54 55 56 54 55 56 54 55 56 5 24 5 24 2 51 52 2 51 52 25 57 25 57 26 58 26 58 26 59 26 59 25 60 25 60 24 60 24 60 179.9971 55.9214 -61.9752 0.0018 179.961 179.1615 -60.1233 59.4285 179.9991 -59.9956 58.8814 60.6428 179.1406 -64.6077 -175.7839 -57.2861 58.9656 -77.1526 165.8422 48.5629 159.594 42.5889 -74.6905 155.7957 38.3893 -80.1122 -78.2238 164.3698 45.8682 -179.9987 -0.0419 -0.2805 179.6764 179.9852 0.001 0.2695 -179.7147 -73.8196 51.9702 167.5719 166.4093 -67.8008 47.8008 51.9482 177.738 -66.6603 87.3649 -151.482 -37.1982 -152.6583 -31.5052 82.7786 -38.5608 82.5923 -163.1239 83.6825 -155.4717 -40.2193 -42.0119 78.8338 -165.9138 -158.0011 -37.1554 78.097 -36.8151 85.8499 -160.0515 -158.5986 -35.9336 78.165 87.6212 -149.7138 -35.6152 -37.8177 -161.0237 84.829 -159.2775 77.5164 -36.6309 86.1895 -37.0165 -151.1638 -60.7409 61.703 -178.8452 58.6093 -178.9469 -59.495 174.72 -62.8362 56.6157 -178.2837 -57.3772 60.2044 -57.9338 62.9726 -179.4457 59.8022 -179.2914 -61.7097 59.3704 -61.1563 179.251 -60.8574 178.6158 59.0232 -178.3456 61.1276 -58.4651 178.6153 57.4125 -60.2272 56.9614 -64.2414 178.1189 -59.8895 178.9077 61.268 179.8607 -60.4492 60.102 -58.4722 61.2179 -178.2308 58.3433 178.0334 -61.4154 0.0184 -179.9975 -179.9971 -0.013 44.9868 -75.6235 164.902 -134.9979 104.3918 -15.0826 0.0025 179.8947 179.9873 -0.1204 179.9977 -0.0162 0.0134 179.9995 0.0078 179.9703 -179.8865 0.076 -0.0032 179.9976 -179.9905 0.0103 -0.0074 179.9918 -179.9699 0.0293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 341 360 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 60 60 60 1.00e+00 60 T 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= 25200 NPrTT= 125898 LenC2= 21265 LenP2D= 63152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.02D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 341 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00341 0.00382 0.00414 0.00434 0.00486 0.00498 0.00693 0.00711 0.00804 0.01032 0.01151 0.01352 0.01450 0.01652 0.01767 0.01819 0.01986 0.02038 0.02149 0.02155 0.02157 0.02158 0.02171 0.02186 0.02191 0.02225 0.02779 0.03264 0.03384 0.03541 0.03582 0.03786 0.04123 0.04391 0.04617 0.04741 0.04792 0.04856 0.04875 0.04901 0.04907 0.05151 0.05334 0.05430 0.05536 0.05544 0.05583 0.05626 0.05675 0.05760 0.05794 0.06037 0.06161 0.07366 0.07388 0.07604 0.08098 0.08390 0.08410 0.08497 0.08654 0.08805 0.08815 0.08846 0.08958 0.09497 0.09581 0.09813 0.09974 0.11271 0.11393 0.11638 0.12255 0.12264 0.12386 0.12565 0.12676 0.12876 0.13251 0.13712 0.14207 0.14416 0.14797 0.14992 0.15979 0.15995 0.15997 0.16001 0.16016 0.16030 0.16069 0.16298 0.19178 0.20763 0.21623 0.21671 0.21924 0.22063 0.22118 0.22235 0.22586 0.23400 0.23780 0.24009 0.24162 0.24595 0.25111 0.25476 0.27706 0.28302 0.28955 0.29307 0.29401 0.29629 0.29959 0.30081 0.30453 0.30688 0.31622 0.31947 0.32804 0.33240 0.33801 0.33882 0.33889 0.33902 0.33922 0.33932 0.33948 0.33952 0.33979 0.33986 0.34008 0.34015 0.34033 0.34051 0.34065 0.34082 0.34087 0.34097 0.34134 0.34158 0.34213 0.34256 0.34278 0.34287 0.34298 0.34433 0.34565 0.34857 0.35038 0.35171 0.35234 0.35344 0.35892 0.36320 0.36660 0.39818 0.41794 0.42181 0.42421 0.42689 0.44292 0.45294 0.46207 0.46476 0.46870 0.48015 0.49421 0.52001 0.81255 0.91059 1.92904 RFO step: Lambda=-1.80569771D-08. 1 2 0.00105434 0.00000081 0.00000014 0.00000001 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 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 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 2.79758 2.66982 2.79199 2.80193 2.37877 2.80219 2.81248 2.80428 2.60610 2.67619 1.96043 2.92086 2.09260 2.12506 2.92306 2.08920 2.11849 2.92733 2.09246 2.09532 2.93585 2.09450 2.09064 2.93306 2.09372 2.09745 2.09491 2.09505 2.89222 2.08869 2.11785 2.09003 2.08980 2.91981 2.89590 2.09564 2.09745 2.92072 2.09137 2.09921 2.10121 2.10280 2.91725 2.09654 2.09790 2.70674 2.86716 2.66899 2.68152 2.10732 2.09462 2.08946 2.09036 2.09106 2.67055 2.07336 2.66601 2.06440 2.67064 2.06911 2.07076 2.02464 1.97535 2.00162 1.95287 1.96370 2.23921 2.04473 1.99032 2.01024 1.86411 1.94696 1.89522 1.87743 1.86418 1.97176 1.86933 1.94597 1.88614 1.92968 1.85511 1.99525 1.91000 1.86025 1.93364 1.89459 1.86411 2.02831 1.90184 1.85446 1.88726 1.92516 1.85986 2.00906 1.91346 1.88451 1.88952 1.91439 1.84612 2.01638 1.91191 1.88301 1.88916 1.90542 1.85104 1.98822 1.89470 1.95703 1.87770 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0.00010 0.00008 0.00007 0.00008 0.00006 0.00005 0.00013 0.00012 0.00010 -0.00018 -0.00017 -0.00020 -0.00022 -0.00021 -0.00024 -0.00020 -0.00019 -0.00022 -0.00032 -0.00034 -0.00036 -0.00031 -0.00033 -0.00035 -0.00028 -0.00031 -0.00033 0.00035 0.00038 0.00039 0.00035 0.00038 0.00039 0.00037 0.00040 0.00040 -0.00007 0.00000 -0.00002 -0.00009 -0.00001 -0.00004 -0.00008 0.00000 -0.00003 0.00009 0.00007 0.00008 0.00009 0.00007 0.00009 0.00007 0.00005 0.00007 -0.00012 -0.00012 -0.00011 -0.00012 -0.00012 -0.00012 -0.00011 -0.00011 -0.00011 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00013 0.00013 0.00014 0.00013 0.00013 0.00013 0.00013 0.00013 0.00013 0.00000 0.00010 -0.00007 0.00004 0.00024 0.00027 0.00022 0.00031 0.00033 0.00029 0.00002 -0.00003 -0.00004 -0.00009 0.00004 0.00005 -0.00007 -0.00006 -0.00005 -0.00005 0.00000 0.00000 0.00004 0.00001 0.00004 0.00001 0.00002 0.00005 0.00001 0.00004 2.79759 2.66979 2.79198 2.80197 2.37878 2.80224 2.81253 2.80432 2.60612 2.67620 1.96043 2.92086 2.09260 2.12506 2.92305 2.08920 2.11850 2.92733 2.09246 2.09533 2.93583 2.09451 2.09064 2.93308 2.09372 2.09746 2.09492 2.09505 2.89219 2.08871 2.11784 2.09003 2.08981 2.91982 2.89591 2.09565 2.09745 2.92072 2.09138 2.09922 2.10121 2.10281 2.91725 2.09654 2.09791 2.70674 2.86716 2.66898 2.68151 2.10733 2.09462 2.08946 2.09036 2.09107 2.67056 2.07336 2.66602 2.06440 2.67065 2.06912 2.07076 2.02456 1.97533 2.00157 1.95275 1.96362 2.23917 2.04478 1.99034 2.01025 1.86409 1.94695 1.89522 1.87745 1.86418 1.97175 1.86931 1.94595 1.88615 1.92968 1.85515 1.99527 1.91001 1.86023 1.93367 1.89457 1.86409 2.02829 1.90185 1.85448 1.88725 1.92518 1.85983 2.00911 1.91344 1.88450 1.88951 1.91438 1.84612 2.01641 1.91188 1.88301 1.88915 1.90544 1.85104 1.98824 1.89469 1.95701 1.87768 1.87976 1.86074 1.87709 1.89244 1.90326 1.96131 1.93869 1.88991 1.97747 1.92058 1.91391 1.90037 1.88417 1.86356 1.96959 1.90307 1.90800 1.91421 1.90624 1.85948 2.16820 1.86739 2.24759 1.88227 1.90182 1.90493 1.93999 1.94050 1.89381 1.96814 1.90258 1.90879 1.91221 1.91293 1.85579 2.11999 2.07398 2.08629 2.03956 2.14786 2.09559 1.92651 1.88366 1.91252 1.92519 1.92695 1.88810 1.94707 1.93520 1.93734 1.88190 1.88167 1.87793 2.11746 2.07595 2.08971 2.09021 2.07763 2.11534 2.08050 2.09840 2.10429 2.10794 2.08004 2.09515 -2.81898 1.33928 -0.71503 0.09153 -3.05451 3.07842 -1.09703 0.96827 -2.99925 -0.89413 1.15816 1.02508 3.13096 -1.12129 -2.99463 -0.88876 1.14219 -1.33748 2.87094 0.84829 2.68761 0.61284 -1.40980 2.64459 0.55310 -1.49804 -1.35555 2.83615 0.78501 3.12172 -0.02458 0.13265 -3.01365 3.01317 -0.14832 -0.27699 2.84471 -1.26811 0.91228 2.92199 2.92629 -1.17650 0.83320 0.91485 3.09524 -1.17824 1.52420 -2.62250 -0.62469 -2.69402 -0.55752 1.44028 -0.67035 1.46614 -2.81924 1.47249 -2.67584 -0.67253 -0.69532 1.43953 -2.84034 -2.73692 -0.60207 1.40124 -0.62773 1.51068 -2.76498 -2.77187 -0.63346 1.37406 1.48385 -2.66092 -0.65340 -0.66555 -2.81600 1.45973 -2.81320 1.31954 -0.68792 1.46344 -0.68701 -2.69447 -1.21065 0.87078 2.99108 0.89041 2.97184 -1.19103 2.89021 -1.31154 0.80877 -3.13201 -1.00035 1.02617 -1.00002 1.13165 -3.12502 1.04487 -3.10665 -1.08013 1.13406 -0.94960 -3.06136 -1.00916 -3.09282 1.07861 -3.02607 1.17345 -0.93831 -3.12782 1.02759 -0.99468 1.02998 -1.09780 -3.12007 -1.00182 -3.12960 1.13132 -3.13599 -1.03816 1.04821 -1.01365 1.08418 -3.11264 1.01639 3.11422 -1.08260 -0.14110 3.01975 3.08294 -0.03939 0.84659 -1.23350 2.96381 -2.37802 1.82508 -0.26080 0.03148 -3.12269 -3.02929 0.09972 -3.10212 0.04350 0.01897 -3.11859 -0.00287 3.13700 -3.13179 0.00809 0.01026 3.14077 -3.13545 -0.00495 -0.01843 3.13435 3.12489 -0.00552 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.004065 0.001054 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.835884e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 14 15 15 15 17 17 18 18 18 19 19 19 20 21 21 22 22 22 23 23 24 24 25 25 26 13 16 17 21 16 6 7 12 16 20 53 8 27 28 9 29 30 10 31 32 11 33 34 11 35 36 37 38 13 39 40 41 42 15 17 43 44 18 45 46 47 48 22 49 50 20 21 23 24 51 52 54 55 56 25 57 26 58 26 59 60 1.4804 1.4128 1.4775 1.4827 1.2588 1.4829 1.4883 1.484 1.3791 1.4162 1.0374 1.5457 1.1074 1.1245 1.5468 1.1056 1.1211 1.5491 1.1073 1.1088 1.5536 1.1084 1.1063 1.5521 1.1079 1.1099 1.1086 1.1087 1.5305 1.1053 1.1207 1.106 1.1059 1.5451 1.5324 1.109 1.1099 1.5456 1.1067 1.1109 1.1119 1.1128 1.5437 1.1094 1.1102 1.4323 1.5172 1.4124 1.419 1.1151 1.1084 1.1057 1.1062 1.1065 1.4132 1.0972 1.4108 1.0924 1.4132 1.0949 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A108 A109 A110 A111 A112 A113 13 17 6 6 7 16 16 20 4 4 4 8 8 27 4 4 4 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 11 11 35 9 9 9 10 10 37 4 4 4 13 13 39 1 1 1 12 12 41 15 15 15 17 17 43 14 14 14 18 18 45 1 1 3 2 2 2 14 14 47 15 15 15 22 22 49 20 20 21 5 5 19 2 2 2 19 19 51 18 18 18 54 54 55 19 19 25 20 20 26 23 23 26 24 24 25 1 2 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 16 21 7 12 12 20 53 53 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 11 35 36 35 36 36 10 37 38 37 38 38 13 39 40 39 40 40 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109.5789 110.3039 110.406 108.1787 111.5596 110.8782 111.0011 107.8248 107.8117 107.5977 121.3219 118.9431 119.7312 119.7608 119.0382 121.2005 119.2037 120.2294 120.5668 120.7758 119.1775 120.0436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 13 13 21 21 21 17 17 17 7 7 7 12 12 12 6 6 6 12 12 12 6 6 6 7 7 7 20 20 53 53 16 16 53 53 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 4 4 4 39 39 39 40 40 40 17 17 17 43 43 43 44 44 44 15 15 15 43 43 43 44 44 44 14 14 14 45 45 45 46 46 46 15 15 15 49 49 49 50 50 50 21 21 23 23 20 20 20 23 23 23 20 20 21 21 5 5 19 19 19 19 57 57 20 20 58 58 23 23 59 1 1 1 1 1 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 13 13 13 16 16 17 17 17 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 16 16 16 16 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 12 41 42 3 5 14 47 48 19 51 52 8 27 28 8 27 28 9 29 30 9 29 30 13 39 40 13 39 40 1 3 1 3 19 24 19 24 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 11 35 36 11 35 36 11 35 36 10 37 38 10 37 38 10 37 38 9 37 38 9 37 38 9 37 38 1 41 42 1 41 42 1 41 42 18 45 46 18 45 46 18 45 46 2 47 48 2 47 48 2 47 48 22 49 50 22 49 50 22 49 50 54 55 56 54 55 56 54 55 56 5 24 5 24 2 51 52 2 51 52 25 57 25 57 26 58 26 58 26 59 26 59 25 60 25 60 24 60 24 -161.4265 76.8289 -40.8743 5.2104 -175.0383 176.3988 -62.8374 55.4947 -171.8218 -51.2069 66.3792 58.7289 179.3874 -64.2473 -171.5681 -50.9096 65.4557 -76.6345 164.4901 48.6025 153.9692 35.0938 -80.7938 151.5046 31.6693 -85.8516 -77.6719 162.4928 44.9719 178.8289 -1.4348 7.5799 -172.6838 172.6535 -8.4798 -15.8707 162.9961 -72.6516 52.2723 167.4218 167.6682 -67.4079 47.7416 52.4217 177.3455 -67.5049 87.3244 -150.2628 -35.7961 -154.3602 -31.9474 82.5193 -38.4159 83.9969 -161.5364 84.3777 -153.3051 -38.5217 -39.8261 82.4911 -162.7256 -156.8025 -34.4853 80.298 -35.9481 86.5751 -158.4011 -158.7989 -36.2757 78.7481 85.0349 -152.4419 -37.4181 -38.1531 -161.3667 83.6141 -161.2045 75.5819 -39.4373 83.8277 -39.3859 -154.4051 -69.361 49.8915 171.378 51.0223 170.2748 -68.2387 165.6015 -75.1459 46.3405 -179.4561 -57.3196 58.7904 -57.302 64.8345 -179.0555 59.8625 -178.0009 -61.891 64.9834 -54.4017 -175.3967 -57.8136 -177.1987 61.8063 -173.3749 67.24 -53.755 -179.2109 58.8763 -56.9916 59.0122 -62.9006 -178.7684 -57.4014 -179.3142 64.818 -179.6865 -59.4897 60.0498 -58.0851 62.1116 -178.3488 58.2276 178.4243 -62.0361 -8.0845 173.013 176.6434 -2.2592 48.4924 -70.6893 169.8013 -136.2681 104.5502 -14.9591 1.8025 -178.9157 -173.5631 5.7187 -177.741 2.4896 1.0907 -178.6786 -0.1618 179.7395 -179.438 0.4633 0.5854 179.9521 -179.6504 -0.2837 -1.0567 179.5821 179.0423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 328.2362999999998 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-0.14230 -0.24247 0.27052 0.05310 -0.17996 -0.09780 -0.17736 0.19864 -0.17665 -0.19941 0.05222 -0.18185 -0.14280 0.01530 -0.12485 -0.06325 -0.28319 -0.35997 -0.43917 -0.87224 1.25303 0.67939 -0.72711 -0.00008 0.99172 -0.97176 1.42731 0.39913 1.11074 0.23051 -1.18617 -0.37114 0.56492 0.46637 0.03969 0.22936 0.41973 0.24626 0.05902 -0.11595 -0.05300 -0.25107 0.21708 -0.46932 0.25957 0.02212 0.09588 0.29520 -0.25470 0.18283 -0.06651 -0.16184 0.00547 0.40690 -0.17374 0.39899 -0.46418 0.34043 -1.93660 -1.71778 -1.18998 -1.21378 1.09983 -1.56338 0.24181 -0.66152 0.84807 0.51655 0.29731 -0.29398 -0.24024 -0.16675 -0.49946 0.09705 0.31870 -0.26273 -0.26165 -0.14494 -0.24848 -0.04799 0.25734 -0.21655 0.23017 -0.07865 0.13448 0.32421 0.61302 0.16578 -0.32513 -0.10593 0.12665 -0.23727 -0.64964 -0.19262 0.19043 -0.41674 0.21913 0.13661 0.32469 -1.99718 0.01534 0.44232 0.00597 0.38229 0.19314 0.10847 0.39085 0.31249 -0.30830 -0.11785 0.00675 0.64715 -0.16548 0.28364 -1.70633 0.17582 -0.62817 0.75468 -0.43347 -0.57581 -0.82575 0.68964 -1.31334 2.43491 -0.48643 0.73540 0.44800 -0.03424 0.20314 0.21702 0.31753 0.10649 0.40309 2.22131 -0.26168 1.28993 -0.31830 -0.02649 0.76484 -0.24947 0.13354 -0.05171 0.00687 0.00055 0.01997 -0.00932 0.09447 -0.06427 0.02169 0.06232 0.01357 -0.03867 -0.04143 -0.01440 -0.00077 -0.00440 -0.00130 0.00771 -0.00234 0.05143 -0.00600 -0.02848 -0.03040 -0.00150 0.01368 0.00999 0.02139 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 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 59 H 1S 2S 60 H 1S 2S 1 -2.1225 1.9467 -2.8769 4.0708 -147.8275 -154.7646 -154.6541 12.1124 -2.7101 -3.2128 4.5879 -2.3492 -2.2387 12.1124 -2.7101 -3.2128 98.2105 -15.8596 -17.3345 5.2550 -1.5445 5.3756 22.9857 -11.9798 -27.1907 -12.9697 -10484.8004 -4270.7210 -1373.9653 132.5929 171.3975 123.9706 -23.2328 22.7689 -52.6782 -2470.0368 -2019.2621 -950.4150 -105.6650 -0.0521 5.9630 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:22,18,15,10,11,25,26,8,9,14,23,24,6,7,12,17,13,21,19,20,16,5,4,3,2,1/E:(4,5)(8,9)(13,14)/CRV:6.3,7.3,11.3,12.3,19.3,20.3,21.3,24.1/rA:60OOO1NNCCCCCCCCCCC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8;s9s10;s4;s1s12;;s14;s1s3s5;s2s14;s15;;s5s19;s2s19;s18;s19;s20;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s21;s21;s5;s22;s22;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2648090 0.1076222 0.0866284 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= 314 314 314 314 314 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 25200 NPrTT= 125898 LenC2= 21021 LenP2D= 62239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.41D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 314 314 314 314 314 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1153.64966433074 -1153.71697505084 -0.067310720094 -1154.10726913417 -0.390294083337 -1153.99259793156 0.114671202616 -1154.23438368218 -0.241785750623 -1154.24735675588 -0.012973073697 -1154.24812540634 -0.000768650465 -1154.24822547333 -0.000100066986 -1154.24823345956 -0.000007986231 -1154.24833908870 -0.000105629138 -1154.24835814226 -0.000019053567 -1154.24835467577 0.000003466497 -1154.24835868549 -0.000004009726 -1154.24835883003 -0.000000144543 -1154.24835883255 -0.000000002516 -1154.24835883281 -0.000000000263 -1154.24835883279 0.000000000025 -1154.24835883 17 1.150218564246e+03 -7.613601129294e+03 2.847358727764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345358 IEndB= 345358 NGot= 939524096 MDV= 939303291 LenX= 939303291 LenY= 939195266 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. -8.35075235e-01 7.65895092e-01 -1.13187608e+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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001486610 0.027565676 -0.020243377 -0.013643338 -0.009123140 0.017763271 0.013720581 -0.037991564 0.032178521 0.001029760 -0.002139131 -0.004035344 -0.001049415 -0.001174994 -0.010515270 0.007722604 0.014346910 -0.004269558 0.006646292 0.011529275 0.008426246 -0.004741580 -0.004799299 -0.003179948 -0.000682502 0.001287725 0.005512270 -0.005075549 0.005851981 -0.000032318 -0.006285825 0.005428461 0.009041259 0.015485143 0.010171249 -0.001942538 -0.013438547 -0.025322235 0.002016241 0.006716737 -0.002570676 0.004069447 -0.006619621 -0.002384647 -0.000702672 0.006983468 0.027030757 -0.016043539 -0.020404996 0.009892038 -0.009297954 0.004018312 0.003814817 0.001428457 0.000900644 0.018756305 -0.008296160 -0.021354721 -0.022169613 0.006574854 0.017036118 -0.003252197 -0.001251108 -0.004960698 0.001109017 0.004038033 0.005348897 0.000098995 0.001781017 0.016612774 -0.012950887 0.015960614 0.016484606 0.003552415 0.003099043 0.003888990 -0.000333522 0.001778945 0.006450540 -0.003467463 -0.004079096 -0.013629826 -0.007534771 -0.002746866 0.007072319 -0.006331660 -0.001799677 -0.013803539 -0.005999291 -0.000912678 0.006192909 0.002719068 0.002245584 -0.001508290 0.001246514 -0.007335845 -0.000076156 -0.001415294 0.007079435 0.006510554 -0.001008913 -0.004610203 -0.005880934 0.004599433 -0.000693072 -0.002707439 -0.006669828 -0.003380872 -0.005767748 -0.001757712 0.004680302 0.000849316 0.007132390 0.001939642 -0.001046104 0.002006992 -0.005426683 -0.004856109 -0.012926957 0.002940185 -0.000735092 -0.000840468 0.006972040 0.002938312 -0.008628021 0.001087438 -0.003677491 -0.006565183 -0.001309004 -0.003482720 0.004333490 -0.005430194 0.004713688 -0.003673966 0.001685879 0.003848960 0.007606954 0.000539028 0.005347787 0.010170667 -0.002277735 0.001088184 -0.002753776 -0.012454658 -0.003627873 -0.008360339 -0.001715073 -0.005203708 0.003837378 -0.005874591 -0.001973342 -0.002248201 -0.013900142 0.007682970 0.005769627 -0.002806435 -0.005984018 0.009342233 0.002278607 -0.006099090 0.001835517 0.005465211 0.004008832 -0.003467857 0.004808920 0.003415937 0.006496960 0.001172258 0.000089166 0.006147537 -0.003032849 -0.011613204 -0.003559847 -0.002444549 0.006355389 0.001924199 0.001518599 0.002256298 -0.004183127 0.003958665 0.037991564 0.008883195 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1154.27746959483 -1154.27748384370 -0.000014248874 -1154.27748381790 0.000000025799 -1154.27748390115 -0.000000083245 -1154.27748390798 -0.000000006831 -1154.27748391031 -0.000000002329 -1154.27748391054 -0.000000000236 -1154.27748391057 -0.000000000029 -1154.27748391 8 1.148371622453e+03 -7.530713943010e+03 2.807064904049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345358 IEndB= 345358 NGot= 939524096 MDV= 939303291 LenX= 939303291 LenY= 939195266 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V -18.786657 -18.777512 -18.739124 -14.021359 -13.983081 -10.035557 -9.957463 -9.949736 -9.949127 -9.945706 -9.922886 -9.914719 -9.914641 -9.913633 -9.904706 -9.900866 -9.897750 -9.894036 -9.893325 -9.888296 -9.887634 -9.886667 -9.886611 -9.883977 -9.883804 -9.877259 -0.995637 -0.942932 -0.915974 -0.857092 -0.833607 -0.769710 -0.725585 -0.721384 -0.700739 -0.690174 -0.687164 -0.672358 -0.663329 -0.622451 -0.610585 -0.595182 -0.591649 -0.578607 -0.549794 -0.535919 -0.532173 -0.512568 -0.509112 -0.501736 -0.489110 -0.481195 -0.463038 -0.447224 -0.445547 -0.433993 -0.426583 -0.417954 -0.409187 -0.407385 -0.402586 -0.400091 -0.395005 -0.389060 -0.382001 -0.378474 -0.374753 -0.372503 -0.361162 -0.359763 -0.356278 -0.353058 -0.350384 -0.346485 -0.340701 -0.327743 -0.322509 -0.319345 -0.311153 -0.309259 -0.305205 -0.303523 -0.300180 -0.297982 -0.286284 -0.284911 -0.280158 -0.274547 -0.271951 -0.269550 -0.266409 -0.264209 -0.262618 -0.238979 -0.227818 -0.218182 -0.214645 -0.185605 -0.157131 -0.040958 -0.034356 0.016454 0.047369 0.058530 0.060027 0.071930 0.081057 0.088761 0.090198 0.095849 0.099008 0.102726 0.107680 0.109639 0.112031 0.113204 0.116084 0.121009 0.123860 0.129098 0.136700 0.138308 0.140745 0.144799 0.144999 0.150275 0.153031 0.154125 0.155583 0.157806 0.164005 0.165117 0.167044 0.170267 0.180121 0.182772 0.184825 0.187805 0.189252 0.192122 0.193460 0.195437 0.202095 0.205963 0.210607 0.215736 0.218260 0.222914 0.228092 0.232442 0.235662 0.236567 0.242240 0.248624 0.252493 0.256217 0.257887 0.264765 0.270973 0.272472 0.276673 0.281827 0.282960 0.287328 0.293633 0.297784 0.298883 0.303020 0.305672 0.313451 0.315783 0.318632 0.322582 0.324269 0.329006 0.336336 0.341894 0.345873 0.352607 0.353711 0.355797 0.361346 0.363783 0.365478 0.373407 0.378707 0.385209 0.386342 0.389752 0.395428 0.401001 0.403791 0.408842 0.411344 0.418114 0.421886 0.427275 0.430962 0.435837 0.447183 0.448934 0.451293 0.456381 0.459942 0.473173 0.477632 0.484000 0.493625 0.497017 0.505815 0.506977 0.514001 0.522339 0.533967 0.536685 0.541522 0.565204 0.570535 0.579523 0.599864 0.612683 0.623986 0.629053 0.633656 0.656483 0.669514 0.682653 0.690523 0.705014 0.720135 0.734896 0.754850 0.785991 0.795285 0.820885 0.836273 0.845074 0.856518 0.871225 0.877967 0.883489 0.893423 0.897393 0.912371 0.916276 0.925613 0.935156 0.936466 0.948035 0.958373 0.969479 0.983700 0.988939 0.993839 1.003830 1.004183 1.006469 1.016669 1.022674 1.027499 1.035930 1.040126 1.048478 1.068037 1.080831 1.086574 1.088562 1.093813 1.103384 1.113397 1.134788 1.136899 1.145504 1.151097 1.156254 1.168346 1.178093 1.189186 1.194568 1.205432 1.221366 1.241249 1.243305 1.261031 1.264901 1.280110 1.295763 1.321626 1.333180 1.351521 1.358688 1.373303 1.394578 1.427114 1.447777 1.480918 1.500046 1.539123 1.613305 1.685037 1.755465 1.764400 22.329477 22.403805 22.469188 22.487941 22.525107 22.539050 22.561757 22.571038 22.588071 22.598038 22.611135 22.630913 22.641946 22.658876 22.668729 22.676918 22.679074 22.692281 22.696728 22.714102 22.787817 31.527141 31.551398 41.522303 41.525888 41.556621 29.116040 29.117972 29.117602 22.043454 22.049210 15.958638 15.958093 15.959302 15.955720 15.958454 15.957551 15.954245 15.958711 15.958495 15.954910 15.955816 15.955935 15.956983 15.954131 15.957535 15.958496 15.958694 15.958637 15.957534 15.958287 15.957647 2.409302 2.457905 2.760370 2.030861 1.725296 1.569975 1.395996 1.369088 1.524910 1.497630 1.520059 1.509315 1.678257 1.607249 1.545145 1.529789 1.435371 1.602217 1.478398 1.470734 1.544478 1.279978 1.495861 1.326948 1.410715 1.484562 1.457878 1.325635 1.058355 1.259740 1.317541 1.107696 1.148904 1.064626 1.177529 1.222338 1.247754 1.341046 1.586990 1.221900 1.246752 1.530335 1.097425 1.363061 1.282003 1.255442 1.390934 1.153945 1.209252 1.120157 1.231610 1.286809 1.479576 1.234599 1.429120 1.603535 1.246657 1.364217 1.516989 1.523159 1.426736 1.257172 1.376314 1.462520 1.329593 1.463252 1.172210 2.277314 1.968232 1.596198 2.235464 1.606846 1.701947 1.685773 1.503947 2.189365 1.736014 1.370016 1.691990 1.246478 1.240070 1.340339 1.296995 1.210991 1.267870 1.333786 1.212336 1.357554 1.275320 1.286820 1.179006 1.167460 1.312214 1.274745 1.274198 1.183387 1.237239 1.278261 1.472470 1.658340 1.275253 1.155334 1.293965 1.369607 1.343893 1.304426 1.452393 1.283592 1.166166 1.119999 1.551951 1.300210 1.347690 1.379704 1.387531 1.503463 1.204106 1.397439 1.752527 1.512451 1.359126 1.340823 1.508625 1.355620 1.453182 1.207533 1.378105 1.501835 1.356911 1.417836 1.411540 1.254448 1.491905 1.778356 1.578629 1.567145 1.407794 1.415385 1.576226 1.401035 1.396467 1.572786 1.433284 1.521877 1.581108 1.345295 1.663562 1.546708 1.715961 1.768211 1.709636 1.516002 1.906100 1.832002 1.923513 1.715259 1.794227 1.617480 1.882320 1.702525 2.103757 1.654627 1.762642 1.761470 1.909096 1.847520 2.029981 1.612565 1.844191 1.712747 2.335881 2.276887 2.093664 1.887996 2.273202 2.184171 2.198565 2.111313 1.980955 2.098865 2.111712 2.230599 2.376186 2.083848 2.078387 2.109568 2.267233 2.045400 2.439208 2.370026 1.718027 2.204601 1.868092 1.993008 2.022218 2.276530 2.759892 2.064957 2.200632 2.574048 2.052914 1.892867 2.938649 2.288018 2.283104 2.337998 2.477538 2.425282 2.548658 2.535280 2.685841 2.899778 2.849494 2.904544 2.695241 2.876714 2.885067 2.820221 2.907806 2.907916 2.890955 2.883981 2.935035 2.979364 3.019059 2.943630 2.892231 2.868382 2.965916 2.884410 2.853273 2.932409 2.910393 2.917017 2.811899 2.866639 2.923501 2.741401 2.625130 2.619908 2.672087 2.709932 2.674418 2.641746 2.699996 2.633500 2.740373 2.709486 2.742190 2.747588 2.719017 2.671206 2.687757 2.793180 2.777045 2.861097 2.838026 2.757713 2.726350 2.871793 2.794057 2.728224 2.958011 2.948393 3.006055 3.076184 2.965360 3.095651 3.120600 2.941236 3.438984 3.186188 3.782868 4.964351 5.216679 5.203367 57.408480 57.394900 57.412314 57.409329 57.411109 57.407331 57.406349 57.405554 57.404863 57.397714 57.400036 57.399291 57.392354 57.386661 57.387031 57.387397 57.394495 57.375769 57.394978 57.375392 57.382592 80.072830 80.072425 105.847733 105.848285 105.841912 1.148371622453D+03 PT20992.200S 2017-05-20T10:53:39.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|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|59 H 1S|2S|60 H 1S|2S 1.13224 0.85943 0.94268 0.86756 1.02991 1.19144 1.25156 0.18511 0.36059 0.43614 1.13228 0.85945 0.93571 0.91344 1.02650 1.23096 1.19998 0.19823 0.39497 0.38617 1.13243 0.85927 0.96859 0.84075 1.25704 1.09744 1.06337 0.41435 0.29751 0.33206 1.15940 0.83081 0.83610 0.75119 1.07791 1.03580 0.90723 0.22564 0.19411 0.01844 1.15904 0.83118 0.81934 0.73563 1.00097 1.04527 1.10775 0.16756 0.22160 0.37103 1.17431 0.81417 0.73514 0.60158 0.89149 0.89632 0.85971 0.15954 0.08705 0.15612 1.17428 0.81417 0.73311 0.61757 0.91872 0.91147 0.82817 0.16027 0.13745 0.06982 1.17425 0.81414 0.72447 0.62405 0.89966 0.87812 0.90348 0.10751 0.14037 0.12802 1.17425 0.81415 0.72556 0.61969 0.89868 0.87220 0.91015 0.13982 0.11053 0.15923 1.17426 0.81422 0.72628 0.59901 0.88882 0.92343 0.86669 0.15432 0.19882 0.07171 1.17426 0.81422 0.72676 0.58806 0.88640 0.91072 0.87967 0.11858 0.19730 0.11948 1.17427 0.81410 0.73328 0.62711 0.88695 0.84745 0.92831 0.09672 0.10966 0.16655 1.17431 0.81414 0.74705 0.59189 0.83811 0.82296 0.96388 0.05215 0.09394 0.17657 1.17424 0.81415 0.72540 0.61940 0.87137 0.92829 0.88626 0.10582 0.18669 0.10167 1.17426 0.81425 0.72647 0.59202 0.88504 0.91639 0.87730 0.09821 0.17557 0.08529 1.17439 0.81427 0.79783 0.12027 0.82685 0.86372 0.82604 0.10447 0.11572 0.13111 1.17434 0.81414 0.74572 0.58964 0.87850 0.87204 0.86738 0.06922 0.13709 0.12714 1.17425 0.81421 0.72531 0.59857 0.88196 0.91750 0.87728 0.13114 0.17132 0.06690 1.17424 0.81389 0.75014 0.36422 0.92296 0.87701 0.84517 -0.06381 -0.09005 0.08322 1.17431 0.81385 0.76366 0.31931 0.81988 0.91582 0.87053 -0.03393 -0.01071 0.08897 1.17429 0.81404 0.74257 0.64183 0.76507 0.95267 0.92674 0.06373 0.19512 0.14708 1.17422 0.81432 0.72638 0.67060 0.92243 0.91712 0.88358 0.22665 0.22046 0.14672 1.17435 0.81402 0.75221 0.53505 0.90896 0.89649 0.83059 0.09529 0.22966 0.20809 1.17428 0.81401 0.75118 0.53322 0.91405 0.91433 0.82925 0.03624 0.20057 0.17867 1.17435 0.81413 0.75279 0.50770 0.92336 0.88061 0.82968 0.16858 0.05299 0.14909 1.17438 0.81407 0.75464 0.53075 0.91287 0.88293 0.82713 0.05613 0.09922 0.20701 0.52183 0.26301 0.52147 0.30631 0.52372 0.27414 0.52043 0.29139 0.51610 0.27121 0.51885 0.29011 0.51921 0.28435 0.51657 0.25447 0.52022 0.27239 0.52002 0.28138 0.52085 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 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 59 H 1S 2S 60 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|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|59 H 1S|2S|60 H 1S|2S 1.13238 0.85933 0.94816 0.89695 0.98544 1.17384 1.26179 0.18577 0.38554 0.46742 1.13239 0.85940 0.93895 0.93209 0.98861 1.26093 1.15978 0.21463 0.44631 0.39112 1.13251 0.85920 0.97219 0.85529 1.25383 1.06705 1.06435 0.42531 0.26851 0.38624 1.15940 0.83089 0.83063 0.74953 1.04510 1.04411 0.92155 0.20902 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0.30460 0.51475 0.26872 0.50950 0.26096 0.50837 0.25834 0.51105 0.30160 0.51145 0.26466 0.51338 0.31423 0.51463 0.29422 0.51505 0.28453 0.51445 0.28453 0.51391 0.30234 0.51053 0.27885 0.51554 0.26674 0.46488 0.14225 0.51140 0.27492 0.51053 0.27485 0.51094 0.28171 0.51679 0.25533 0.50702 0.19651 0.51604 0.25706 0.51584 0.25765 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 59 60 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.296615 -0.324221 -0.284485 -0.071019 -0.467701 -0.360218 -0.352258 -0.382551 -0.400960 -0.402578 -0.402060 -0.354576 -0.252412 -0.403427 -0.335072 0.233184 -0.258148 -0.344298 0.299959 0.267008 -0.394467 -0.696992 -0.416305 -0.346386 -0.256675 -0.227600 0.206887 0.164726 0.193598 0.182851 0.213705 0.186715 0.192299 0.220418 0.201810 0.191474 0.198579 0.203104 0.215600 0.185152 0.216530 0.229542 0.233295 0.187351 0.223884 0.172386 0.191152 0.200421 0.201014 0.183750 0.210621 0.217722 0.392875 0.213673 0.214628 0.207358 0.227884 0.296467 0.226898 0.226505 0.00000 -9.25188250e-01 1.02122140e+00 -9.75176512e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3516 2.5957 -2.4787 4.2908 -147.6707 -158.3777 -154.7740 12.6328 -2.6655 -5.0374 5.9368 -4.7702 -1.1665 12.6328 -2.6655 -5.0374 97.0051 0.4757 -15.6349 -5.7306 4.1006 6.7666 11.7185 -8.2387 -20.9762 -15.2894 -11289.1684 -4344.3803 -1286.2472 275.3845 217.7149 323.6730 -76.5934 72.0326 -82.7675 -2644.9433 -2204.7251 -927.3714 -131.9725 18.3160 69.8761 0 -1154.2774839 6.589E-9 6.042E-6 4.4138447,-3.5465639,-0.8672808,9.3922144,-1.9817147,-3.7451521 C01 [X(C21H34N2O3)] -0.9251883 1.0212214 -0.9751765 @ 0.000002002 -0.000015000 -0.000025494 -0.000014547 -0.000002054 -0.000007021 0.000003729 -0.000014445 0.000000755 -0.000002152 0.000002479 -0.000001842 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0.000002209 0.000000226 0.000003595 -0.000000181 0.000000875 0.000004627 0.000005766 0.000004065 0.000005551 0.000003149 -0.000001663 0.000007757 0.000000101 -0.000003199 0.000003760 0.000002325 -0.000003620 0.000004153 0.000003996 0.000000165 0.000006067 0.000003361 0.000003731 -0.000000972 -0.000003366 -0.000005325 0.000003156 0.000002605 -0.000001089 -0.000001770 0.000007818 -0.000006556 -0.000003608 0.000000573 0.000000731 -0.000005459 -0.000002968 -0.000003024 -0.000001464 -0.000000567 0.000003718 -0.000001163 0.000001509 0.000003755 0.000002333 0.000000706 0.000005370 -0.000000646 -0.000004477 -0.000000933 -0.000004037 -0.000006036 -0.000000130 -0.000002374 -0.000000445 0.000002524 0.000003623 -0.000006868 -0.000001965 -0.000009187 -0.000003941 0.000002004 -0.000005550 -0.000004065 -0.000001442 0.000003039 0.000002048 0.000003131 0.000002891 -0.000001216 0.000006399 0.000002522 0.000000710 0.000006570 0.000003598 -0.000003895 0.000001974 -0.000007167 -0.000004526 -0.000002910 -0.000005657 0.000000538 0.000002687 -0.000008101 -0.000003706 -0.000000416 -0.000004873 0.000000259 328.2362999999998 AuxInfo=1/0/N:22,18,15,10,11,25,26,8,9,14,23,24,6,7,12,17,13,21,19,20,16,5,4,3,2,1/E:(4,5)(8,9)(13,14)/CRV:6.3,7.3,11.3,12.3,19.3,20.3,21.3,24.1/rA:60OOO1NNCCCCCCCCCCC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8;s9s10;s4;s1s12;;s14;s1s3s5;s2s14;s15;;s5s19;s2s19;s18;s19;s20;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s21;s21;s5;s22;s22;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000054526 EM64L-G09RevD.01 20-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C21H34N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2362999999998 0 1 AuxInfo=1/0/N:22,18,15,10,11,25,26,8,9,14,23,24,6,7,12,17,13,21,19,20,16,5,4,3,2,1/E:(4,5)(8,9)(13,14)/CRV:6.3,7.3,11.3,12.3,19.3,20.3,21.3,24.1/rA:60OOO1NNCCCCCCCCCCC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8;s9s10;s4;s1s12;;s14;s1s3s5;s2s14;s15;;s5s19;s2s19;s18;s19;s20;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s21;s21;s5;s22;s22;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26119.inp" -scrdir="/scratch/" chk=000054526-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 000054526 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000147 0.000034 0.096066 0.022397 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.762892e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2420.9999688667 328 760 328 99 99 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 60 60 60 1.00e+00 60 T C21H34N2O3 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 0 0 328.2362999999998 AuxInfo=1/0/N:22,18,15,10,11,25,26,8,9,14,23,24,6,7,12,17,13,21,19,20,16,5,4,3,2,1/E:(4,5)(8,9)(13,14)/CRV:6.3,7.3,11.3,12.3,19.3,20.3,21.3,24.1/rA:60OOO1NNCCCCCCCCCCC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8;s9s10;s4;s1s12;;s14;s1s3s5;s2s14;s15;;s5s19;s2s19;s18;s19;s20;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s21;s21;s5;s22;s22;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2648090 0.1076222 0.0866284 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= 25200 NPrTT= 125898 LenC2= 21021 LenP2D= 62239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.41D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 314 314 314 314 314 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1153.72448542760 -1153.73985941709 -0.015373989485 -1154.10169191553 -0.361832498441 -1153.94867929953 0.153012615996 -1154.24577110523 -0.297091805694 -1154.27527027365 -0.029499168429 -1154.27685622510 -0.001585951445 -1154.27704610869 -0.000189883590 -1154.27706389079 -0.000017782103 -1154.27731145651 -0.000247565714 -1154.27732931785 -0.000017861344 -1154.27732360850 0.000005709347 -1154.27733082684 -0.000007218332 -1154.27733110331 -0.000000276472 -1154.27733111188 -0.000000008567 -1154.27733111267 -0.000000000799 -1154.27733111274 -0.000000000065 -1154.27733111281 -0.000000000069 -1154.27733111 18 1.148372428901e+03 -7.530715385270e+03 2.807065656389e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345910 IEndB= 345910 NGot= 939524096 MDV= 939302739 LenX= 939302739 LenY= 939194714 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 939523164 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 980000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 4.16D+02 9.49D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 1.07D+02 2.88D+00. 180 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 4.02D-01 5.49D-02. 180 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 1.83D-04 9.00D-04. 92 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 1.84D-08 1.32D-05. 9 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 1.72D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 8.54D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 826 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.395 8.061 249.310 14.307 -19.156 198.201 488.804 28.793 434.208 38.981 -62.332 334.184 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10251.300S 2017-05-20T11:36:41.000+02:00 -18.78665 -18.77750 -18.73911 -14.02136 -13.98303 -10.03555 -9.95746 -9.94973 -9.94912 -9.94570 -9.92288 -9.91471 -9.91463 -9.91362 -9.90470 -9.90086 -9.89775 -9.89403 -9.89332 -9.88829 -9.88763 -9.88666 -9.88661 -9.88397 -9.88380 -9.87725 -0.99563 -0.94293 -0.91597 -0.85709 -0.83359 -0.76971 -0.72558 -0.72138 -0.70074 -0.69017 -0.68716 -0.67236 -0.66333 -0.62245 -0.61058 -0.59518 -0.59165 -0.57860 -0.54979 -0.53592 -0.53217 -0.51257 -0.50911 -0.50173 -0.48911 -0.48119 -0.46303 -0.44722 -0.44554 -0.43399 -0.42658 -0.41795 -0.40918 -0.40738 -0.40258 -0.40009 -0.39500 -0.38905 -0.38200 -0.37847 -0.37475 -0.37250 -0.36116 -0.35976 -0.35627 -0.35305 -0.35038 -0.34649 -0.34070 -0.32774 -0.32251 -0.31934 -0.31115 -0.30926 -0.30520 -0.30352 -0.30018 -0.29798 -0.28628 -0.28491 -0.28016 -0.27455 -0.27195 -0.26955 -0.26641 -0.26421 -0.26262 -0.23897 -0.22781 -0.21818 -0.21464 -0.18560 -0.15711 -0.04095 -0.03435 0.01646 0.04738 0.05854 0.06004 0.07194 0.08107 0.08876 0.09020 0.09585 0.09901 0.10274 0.10769 0.10964 0.11203 0.11321 0.11609 0.12102 0.12387 0.12911 0.13670 0.13831 0.14075 0.14481 0.14500 0.15028 0.15304 0.15413 0.15559 0.15781 0.16401 0.16512 0.16704 0.17027 0.18012 0.18278 0.18483 0.18781 0.18926 0.19213 0.19347 0.19544 0.20210 0.20597 0.21062 0.21574 0.21828 0.22292 0.22811 0.23245 0.23568 0.23658 0.24229 0.24865 0.25251 0.25623 0.25790 0.26478 0.27100 0.27249 0.27671 0.28184 0.28297 0.28734 0.29365 0.29780 0.29891 0.30304 0.30569 0.31347 0.31579 0.31864 0.32259 0.32429 0.32902 0.33634 0.34191 0.34588 0.35264 0.35372 0.35580 0.36136 0.36379 0.36549 0.37343 0.37872 0.38523 0.38635 0.38977 0.39544 0.40102 0.40382 0.40887 0.41138 0.41813 0.42189 0.42729 0.43096 0.43587 0.44721 0.44894 0.45131 0.45639 0.45995 0.47318 0.47764 0.48401 0.49363 0.49704 0.50583 0.50699 0.51402 0.52235 0.53398 0.53670 0.54154 0.56523 0.57054 0.57954 0.59987 0.61270 0.62399 0.62906 0.63365 0.65648 0.66953 0.68267 0.69053 0.70502 0.72016 0.73491 0.75488 0.78603 0.79532 0.82090 0.83627 0.84508 0.85653 0.87123 0.87798 0.88350 0.89343 0.89741 0.91238 0.91628 0.92561 0.93516 0.93648 0.94804 0.95838 0.96949 0.98371 0.98895 0.99386 1.00383 1.00420 1.00647 1.01668 1.02269 1.02750 1.03594 1.04014 1.04849 1.06805 1.08084 1.08658 1.08857 1.09382 1.10339 1.11340 1.13480 1.13691 1.14551 1.15110 1.15627 1.16835 1.17810 1.18920 1.19457 1.20545 1.22138 1.24126 1.24331 1.26104 1.26490 1.28012 1.29577 1.32164 1.33319 1.35153 1.35870 1.37332 1.39458 1.42712 1.44779 1.48092 1.50006 1.53913 1.61333 1.68505 1.75548 1.76441 22.32948 22.40381 22.46919 22.48795 22.52512 22.53905 22.56176 22.57104 22.58807 22.59804 22.61114 22.63092 22.64196 22.65888 22.66873 22.67692 22.67908 22.69229 22.69673 22.71411 22.78782 31.52715 31.55144 41.52231 41.52589 41.55663 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 59 60 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.296658 -0.324299 -0.284549 -0.070978 -0.467766 -0.360054 -0.352142 -0.382704 -0.401013 -0.402358 -0.402170 -0.354597 -0.252302 -0.403474 -0.335017 0.233329 -0.258015 -0.344253 0.299903 0.267133 -0.394343 -0.697004 -0.416287 -0.346421 -0.256696 -0.227621 0.206849 0.164662 0.193574 0.182767 0.213726 0.186713 0.192304 0.220427 0.201791 0.191408 0.198587 0.203113 0.215581 0.185138 0.216505 0.229537 0.233286 0.187354 0.223867 0.172366 0.191120 0.200393 0.201005 0.183734 0.210616 0.217695 0.392852 0.213672 0.214627 0.207354 0.227876 0.296441 0.226908 0.226507 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C C C C C C C C C C C C C -0.296658 -0.324299 -0.284549 -0.070978 -0.074914 0.011457 0.024199 0.017735 0.011718 -0.009159 -0.000470 0.046122 0.193740 0.017166 0.061217 0.233329 0.133497 0.040486 0.299903 0.267133 0.033968 -0.061351 -0.188411 -0.049980 -0.029787 -0.001114 0.00000 -9.51592496e-01 9.50913590e-01 -1.01989073e+00 3.27395430e+02 8.06134658e+00 2.49310250e+02 1.43065722e+01 -1.91561969e+01 1.98201308e+02 -9.4042 -6.5029 0.0005 0.0006 0.0008 4.4160 9.9191 22.6665 28.6513 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.8171 22.6389 28.5312 31.8417 37.6058 46.9589 55.7259 61.9331 72.6452 78.7660 86.2558 104.3500 117.8130 129.2887 144.4341 165.6130 182.7201 186.8944 201.7939 208.0575 217.2332 228.0536 244.9081 279.1403 288.0464 294.3088 314.8659 328.1703 338.6528 355.7416 373.0185 393.0779 402.8472 408.5483 443.0724 481.0117 499.8218 518.4365 526.2466 545.9452 591.0434 609.4113 681.7722 691.9269 700.5714 724.4980 731.0300 750.1346 762.0420 771.1121 780.4454 794.0431 837.9820 847.7577 861.1987 862.3061 865.3461 883.0625 891.8012 907.8158 918.0002 926.3713 940.6630 947.1605 949.4792 961.3095 971.7766 987.1358 988.9955 990.9673 1002.1538 1020.8680 1025.9252 1027.1533 1045.3277 1050.0660 1062.5886 1082.7902 1088.7303 1107.2592 1109.5045 1119.5790 1121.5008 1143.3301 1151.3040 1160.5412 1173.4217 1179.1239 1188.6536 1191.8032 1202.8349 1208.1774 1209.6470 1223.2435 1225.0962 1231.1229 1257.2074 1270.4061 1272.2400 1276.8183 1286.0742 1293.0826 1295.7742 1308.5737 1314.1064 1330.6770 1335.9811 1339.4349 1341.1248 1346.5998 1354.4995 1359.9603 1361.9915 1364.5244 1375.6700 1384.6449 1389.6923 1392.2303 1394.7296 1448.8722 1451.9002 1452.4151 1457.0607 1463.0000 1463.2068 1463.9230 1467.4285 1470.0793 1474.1915 1475.8809 1476.3542 1477.6842 1478.8529 1482.1455 1486.4308 1488.2289 1543.1397 1603.4897 1621.2746 1659.0247 2808.4777 2843.8985 2856.2903 2909.4652 2926.2738 2957.7604 2959.1547 2963.4805 2967.9988 2968.3020 2972.6520 2976.5517 2984.6452 2985.0837 2998.7274 2999.8369 3004.4810 3005.4732 3011.0079 3021.8814 3024.7465 3032.6302 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