Gaussian 09 GINC-KIMIK2021 CBGUSER 000101409 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 348.22109999999975 0 1 AuxInfo=1/0/N:16,17,18,19,22,23,8,9,14,15,26,27,12,13,24,25,20,21,10,11,7,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)(26,27)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:51OOOOOOCCCCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s7;s7;s10s12;s11s13;s10;s10;s11;s11;s1s12;s2s13;s14;s15;s3s20;s4s21;s5s22s24;s6s23s25;s8;s8;s9;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30375.inp" -scrdir="/scratch/" chk=000101409.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 000101409 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 22 22 23 23 24 25 20 46 21 47 24 48 25 49 26 50 27 51 8 9 12 13 10 28 29 11 30 31 14 16 17 15 18 19 14 20 15 21 22 23 32 33 34 35 36 37 38 39 40 41 42 43 24 25 26 44 27 45 26 27 1.3607 0.9728 1.3609 0.9709 1.3648 0.9708 1.3647 0.9709 1.3635 0.9709 1.3636 0.9725 1.5517 1.5517 1.5083 1.5083 1.5552 1.0996 1.0954 1.5552 1.0996 1.0955 1.5089 1.5336 1.5341 1.5089 1.5335 1.5343 1.4018 1.391 1.4019 1.3909 1.39 1.3899 1.0958 1.0964 1.096 1.0957 1.0965 1.0946 1.0959 1.0959 1.0965 1.0956 1.0946 1.0965 1.3956 1.3955 1.3957 1.0856 1.3958 1.0857 1.4003 1.4005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 21 24 25 26 27 8 8 8 9 9 12 7 7 7 10 10 28 7 7 7 11 11 30 8 8 8 14 14 16 9 9 9 15 15 18 7 7 14 7 7 15 10 10 12 11 11 13 10 10 10 32 32 33 10 10 10 35 35 36 11 11 11 38 38 39 11 11 11 41 41 42 1 1 12 2 2 13 14 14 26 15 15 27 3 3 20 4 4 21 5 5 22 6 6 23 1 2 3 4 5 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 46 47 48 49 50 51 9 12 13 12 13 13 10 28 29 28 29 29 11 30 31 30 31 31 14 16 17 16 17 17 15 18 19 18 19 19 14 20 20 15 21 21 12 22 22 13 23 23 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 12 24 24 13 25 25 26 44 44 27 45 45 20 26 26 21 27 27 22 24 24 23 25 25 108.5132 109.6093 109.6077 109.6159 109.5564 109.0299 114.0704 101.4766 112.3099 112.3083 101.4866 115.7548 107.9959 109.7406 112.8034 109.0819 111.5915 105.5679 107.9969 109.7405 112.8028 109.0864 111.5858 105.5691 101.2564 110.4024 111.8923 112.891 110.5252 109.6803 101.2617 110.4139 111.8977 112.8829 110.5167 109.6756 111.6166 127.811 120.5595 111.6122 127.8198 120.5551 111.619 127.7206 120.6342 111.6188 127.7175 120.6379 110.8657 111.5214 111.5852 107.8407 107.6348 107.1954 110.9743 111.0934 112.2608 107.6593 107.8443 106.784 110.8558 111.6022 111.5203 107.6362 107.8348 107.1937 110.9688 112.2557 111.0941 107.851 107.6616 106.7856 121.2704 119.8256 118.9005 121.2609 119.8193 118.9166 118.888 120.797 120.3134 118.88 120.3932 120.725 119.8341 119.6661 120.499 119.8597 119.6541 120.4853 119.1679 120.3162 120.5148 119.1655 120.3123 120.5209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 47 47 48 48 49 49 50 50 51 51 9 9 9 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 8 8 9 9 13 13 8 8 9 9 12 12 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 16 16 17 17 8 8 8 14 14 14 17 17 17 8 8 8 14 14 14 16 16 16 9 9 18 18 19 19 9 9 9 15 15 15 19 19 19 9 9 9 15 15 15 18 18 18 7 7 20 20 7 7 14 14 7 7 21 21 7 7 15 15 10 10 12 12 11 11 13 13 1 1 12 12 2 2 13 13 14 14 44 44 15 15 45 45 3 3 20 20 4 4 21 21 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 20 20 21 21 24 24 25 25 26 26 27 27 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 14 14 14 14 20 20 20 20 15 15 15 15 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 12 24 13 25 20 26 21 27 22 24 23 25 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 14 20 14 20 14 20 15 21 15 21 15 21 14 16 17 14 16 17 14 16 17 15 18 19 15 18 19 15 18 19 12 22 12 22 12 22 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 13 23 13 23 13 23 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 10 22 10 22 1 24 1 24 11 23 11 23 2 25 2 25 26 44 26 44 27 45 27 45 3 26 3 26 4 27 4 27 5 24 5 24 6 25 6 25 5 22 5 22 6 23 6 23 -179.8045 -0.4954 154.6266 -26.0309 -156.0245 23.6564 -23.5511 156.1213 -156.7357 23.6542 -0.3447 -179.9218 97.55 -143.649 -26.2499 -23.4418 95.3591 -147.2418 -147.6756 -28.8746 88.5245 97.5771 -143.6161 -26.2159 -147.6623 -28.8554 88.5448 -23.4231 95.3838 -147.216 14.0868 -167.2306 -108.1318 70.5508 135.9596 -45.3578 -108.1444 70.5371 14.081 -167.2375 135.9588 -45.3597 23.8512 143.6649 -93.8758 -95.3683 24.4454 146.9047 148.3797 -91.8065 30.6528 23.8258 143.6381 -93.8966 -95.3967 24.4156 146.8809 148.3505 -91.8372 30.6281 -15.2953 166.5811 -133.3212 48.5551 103.4202 -74.7034 60.5873 -59.5956 -179.4479 173.1141 52.9312 -66.9212 -63.16 176.6571 56.8048 -61.0064 179.2522 59.7589 -173.0353 67.2233 -52.27 61.8638 -57.8776 -177.3709 -15.2738 166.5866 -133.3127 48.5477 103.4471 -74.6925 60.5554 -179.4735 -59.6124 173.091 -66.9379 52.9232 -63.2033 56.7678 176.6289 -61.0274 59.7391 179.2314 -173.0608 -52.2944 67.198 61.8579 -177.3757 -57.8833 0.8284 179.1035 -177.963 0.3121 0.069 -179.2463 178.6467 -0.6686 0.8182 179.1078 -177.9723 0.3173 0.0833 -179.265 178.6598 -0.6885 178.2403 -1.2953 0.2676 -179.2679 178.2566 -1.2651 0.2668 -179.2548 0.8061 -178.8721 -179.8685 0.4534 0.7954 -178.8742 -179.8466 0.4837 179.9085 -0.4822 -0.5536 179.0556 179.9528 -0.4709 -0.5271 179.0491 0.0489 -179.5559 179.7275 0.1227 -0.0026 -179.5739 179.6678 0.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 22155 NPrTT= 113214 LenC2= 19481 LenP2D= 60935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.56D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00310 0.00314 0.00322 0.00324 0.00364 0.00373 0.00849 0.01030 0.01061 0.01124 0.01259 0.01348 0.01380 0.01614 0.01638 0.01924 0.02048 0.02122 0.02159 0.02166 0.02173 0.02180 0.02189 0.02194 0.02226 0.02280 0.02483 0.02676 0.03128 0.03305 0.03322 0.03863 0.03941 0.04352 0.04360 0.05052 0.05119 0.05462 0.05470 0.05478 0.05479 0.05547 0.05558 0.05564 0.05567 0.05714 0.05826 0.07385 0.07447 0.07468 0.07519 0.07819 0.08494 0.10675 0.10793 0.12263 0.12447 0.15063 0.15346 0.15980 0.15993 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16013 0.16028 0.16075 0.16293 0.16507 0.17373 0.17614 0.18012 0.18310 0.20788 0.21707 0.22964 0.23642 0.23787 0.24107 0.24500 0.24833 0.24969 0.25084 0.25289 0.25743 0.26204 0.26403 0.26572 0.26690 0.28011 0.28935 0.29042 0.29094 0.29250 0.29484 0.29690 0.31223 0.32327 0.33716 0.33738 0.34071 0.34075 0.34082 0.34095 0.34134 0.34138 0.34147 0.34157 0.34164 0.34169 0.34199 0.34275 0.34288 0.34984 0.35324 0.35829 0.39253 0.40161 0.41392 0.42418 0.43016 0.43092 0.44888 0.45962 0.46517 0.46827 0.46881 0.47355 0.48974 0.51366 0.51958 0.52272 0.52759 0.52913 0.53004 0.53039 0.53193 0.53646 0.54649 0.55259 RFO step: Lambda=-4.69947714D-07. 1 2 0.00132041 0.00000089 0.00000060 0.00000017 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 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 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 2.65277 1.87971 2.64749 1.87849 2.72611 1.87671 2.66776 1.87250 2.65320 1.87892 2.68232 1.86380 2.98334 2.98167 2.88596 2.88647 2.96517 2.08753 2.08776 2.96598 2.08828 2.08794 2.89812 2.92610 2.94275 2.89818 2.92728 2.94229 2.67334 2.66118 2.67005 2.66338 2.66462 2.66839 2.09084 2.08752 2.09064 2.09122 2.08991 2.08819 2.09100 2.09179 2.08776 2.09142 2.08763 2.09060 2.67277 2.67037 2.66486 2.06628 2.66578 2.07265 2.67423 2.66483 1.88657 1.89430 1.91374 1.90384 1.88820 1.94417 2.01005 1.76889 1.94896 1.95358 1.76858 2.02487 1.89128 1.89094 1.94813 1.89554 1.95249 1.88392 1.89103 1.89100 1.94861 1.89496 1.95307 1.88359 1.78169 1.94146 1.94685 1.96617 1.91383 1.91135 1.77876 1.93927 1.94639 1.96750 1.91979 1.90973 1.96769 2.23699 2.07847 1.96451 2.23089 2.08723 1.93537 2.21382 2.13382 1.93950 2.21784 2.12500 1.92730 1.93242 1.94542 1.89055 1.87787 1.88836 1.92626 1.93451 1.94232 1.88649 1.89097 1.88149 1.92772 1.94644 1.93256 1.87580 1.89060 1.88872 1.92824 1.94144 1.93529 1.89119 1.88515 1.88064 2.11355 2.09032 2.07908 2.11815 2.08504 2.07998 2.06430 2.13795 2.08052 2.06042 2.11553 2.10720 2.08124 2.08170 2.11470 2.04006 2.13712 2.10599 2.09656 2.09370 2.09272 2.19222 1.98347 2.10747 2.92216 -0.24310 3.10823 -0.03770 -1.63004 1.62321 3.13062 -0.00668 -2.94856 0.21470 -0.03944 3.10873 1.76465 -2.46498 -0.39299 -0.34742 1.70613 -2.50506 -2.51399 -0.46043 1.61157 1.74770 -2.48272 -0.41081 -2.52728 -0.47451 1.59740 -0.35853 1.69423 -2.51704 0.19367 -2.95791 -1.95758 1.17402 2.30783 -0.84375 -1.93874 1.16632 0.21001 -2.96812 2.32965 -0.84848 0.36982 2.47089 -1.67260 -1.68079 0.42027 2.55997 2.52483 -1.65728 0.48241 0.37190 2.47183 -1.67563 -1.67833 0.42159 2.55733 2.52773 -1.65554 0.48020 -0.25207 2.90982 -2.33581 0.82608 1.81399 -1.30731 1.06136 -1.03244 -3.13547 3.04974 0.95593 -1.14709 -1.09866 3.09072 0.98769 -1.14120 3.05259 0.95891 -3.10179 1.09200 -1.00168 1.01566 -1.07374 3.11577 -0.24412 2.94145 -2.32417 0.86140 1.82249 -1.27513 1.06212 -3.13637 -1.03211 3.04630 -1.15219 0.95207 -1.09471 0.98998 3.09425 -1.13630 0.96483 3.05738 -3.09653 -0.99540 1.09714 1.01633 3.11746 -1.07318 0.03725 -3.12355 -3.09536 0.02702 0.00157 -3.11651 3.13262 0.01454 0.02141 3.12174 -3.08700 0.01333 0.01297 -3.12430 3.11576 -0.02150 3.10972 -0.06327 -0.00945 3.10074 3.10004 -0.05071 0.00669 3.13912 0.06306 3.09082 -3.10172 -0.07397 0.01848 -3.12732 -3.12735 0.01003 3.11382 -0.04942 0.00257 3.12251 3.13020 -0.01841 -0.00228 3.13230 -0.04323 3.11998 -3.07095 0.09226 -0.00039 -3.13576 -3.13753 0.01028 -0.00005 0.00001 0.00016 -0.00004 -0.00008 -0.00002 -0.00009 0.00002 0.00005 0.00004 0.00009 0.00001 -0.00003 0.00003 0.00004 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00004 0.00000 0.00003 0.00002 -0.00002 0.00005 0.00004 -0.00005 0.00009 -0.00005 -0.00004 -0.00004 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00010 0.00000 0.00004 0.00001 0.00005 0.00002 -0.00001 -0.00001 0.00000 0.00005 0.00012 -0.00005 0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 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0.00008 0.00001 -0.00011 0.00004 -0.00001 0.00008 -0.00001 0.00004 0.00002 -0.00005 0.00004 0.00026 -0.00017 0.00027 -0.00021 -0.00014 -0.00009 0.00000 0.00003 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00003 0.00003 0.00000 0.00003 0.00001 0.00030 0.00001 0.00017 -0.00002 0.00012 -0.00002 -0.00018 0.00000 -0.00002 0.00009 0.00033 -0.00029 -0.00012 -0.00005 -0.00006 -0.00004 0.00005 -0.00018 0.00001 0.00023 -0.00001 -0.00015 0.00008 -0.00002 0.00023 -0.00014 -0.00006 0.00003 -0.00004 0.00012 0.00004 -0.00009 -0.00002 0.00008 0.00011 0.00007 0.00000 -0.00021 0.00003 0.00012 -0.00012 0.00010 -0.00004 -0.00008 -0.00010 0.00008 0.00002 -0.00001 0.00001 0.00001 -0.00010 0.00008 0.00002 -0.00011 0.00011 0.00000 0.00006 0.00011 0.00000 -0.00001 -0.00002 -0.00015 -0.00004 -0.00005 0.00018 0.00003 -0.00005 -0.00008 0.00009 -0.00002 0.00008 -0.00004 0.00003 -0.00015 0.00001 0.00007 0.00002 -0.00004 0.00004 -0.00009 0.00024 -0.00017 -0.00007 0.00008 -0.00018 0.00010 -0.00002 0.00010 -0.00008 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0.00031 0.00002 -0.00001 -0.00008 0.00004 -0.00002 0.00012 -0.00005 -0.00003 -0.00007 -0.00005 0.00012 -0.00002 0.00000 0.00001 -0.00007 0.00013 -0.00023 0.00010 -0.00029 0.00012 0.00017 0.00003 0.00013 -0.00017 -0.00014 0.00007 0.00007 -0.00020 0.00033 -0.00013 0.00080 -0.00052 -0.00027 -0.00037 0.00034 0.00004 -0.00009 -0.00020 0.00029 0.00123 0.00138 0.00062 0.00067 -0.00051 -0.00043 -0.00061 -0.00104 0.00011 0.00011 0.00329 0.00265 -0.00148 -0.00183 -0.00207 -0.00103 -0.00138 -0.00162 -0.00143 -0.00178 -0.00202 -0.00009 -0.00013 -0.00025 -0.00048 -0.00052 -0.00064 -0.00030 -0.00034 -0.00045 0.00066 0.00051 0.00087 0.00072 0.00098 0.00082 -0.00015 0.00028 -0.00007 0.00036 -0.00032 0.00012 0.00100 0.00117 0.00098 0.00152 0.00168 0.00150 0.00148 0.00165 0.00146 0.00052 0.00084 0.00069 0.00073 0.00105 0.00090 0.00064 0.00096 0.00081 -0.00053 -0.00061 -0.00065 -0.00073 -0.00025 -0.00032 -0.00013 -0.00013 -0.00016 -0.00009 -0.00009 -0.00012 -0.00032 -0.00033 -0.00035 0.00051 0.00065 0.00065 0.00048 0.00061 0.00061 0.00058 0.00071 0.00071 -0.00055 -0.00072 -0.00086 -0.00104 -0.00061 -0.00079 -0.00037 -0.00042 -0.00044 -0.00014 -0.00018 -0.00020 -0.00035 -0.00039 -0.00041 0.00008 0.00013 0.00010 0.00016 0.00021 0.00019 0.00016 0.00021 0.00019 -0.00010 -0.00003 0.00003 0.00011 0.00040 0.00025 0.00024 0.00009 0.00039 0.00056 0.00000 0.00017 -0.00030 -0.00035 0.00016 0.00011 -0.00004 -0.00033 -0.00013 -0.00041 -0.00020 0.00000 -0.00039 -0.00019 -0.00037 -0.00042 -0.00021 -0.00027 -0.00063 -0.00020 -0.00058 -0.00016 -0.00006 -0.00006 0.00021 0.00021 -0.00035 0.00033 -0.00055 0.00014 0.00016 0.00016 0.00024 0.00025 0.00099 0.00038 0.00054 -0.00007 2.65270 1.87974 2.64788 1.87844 2.72564 1.87661 2.66747 1.87259 2.65340 1.87906 2.68256 1.86379 2.98319 2.98183 2.88607 2.88637 2.96483 2.08762 2.08778 2.96579 2.08834 2.08792 2.89822 2.92605 2.94286 2.89818 2.92714 2.94244 2.67362 2.66089 2.67033 2.66316 2.66437 2.66827 2.09086 2.08754 2.09067 2.09124 2.08992 2.08818 2.09100 2.09184 2.08779 2.09144 2.08763 2.09063 2.67315 2.67033 2.66503 2.06630 2.66586 2.07265 2.67403 2.66478 1.88644 1.89445 1.91454 1.90331 1.88837 1.94423 2.01007 1.76873 1.94917 1.95329 1.76849 2.02520 1.89133 1.89054 1.94831 1.89540 1.95283 1.88385 1.89103 1.89079 1.94865 1.89503 1.95318 1.88358 1.78160 1.94154 1.94716 1.96632 1.91377 1.91098 1.77876 1.93946 1.94639 1.96770 1.91965 1.90951 1.96759 2.23716 2.07840 1.96454 2.23084 2.08725 1.93522 2.21395 2.13383 1.93936 2.21805 2.12494 1.92730 1.93259 1.94540 1.89047 1.87786 1.88830 1.92617 1.93435 1.94263 1.88651 1.89096 1.88141 1.92776 1.94642 1.93268 1.87576 1.89056 1.88865 1.92819 1.94156 1.93527 1.89118 1.88516 1.88057 2.11368 2.09009 2.07918 2.11786 2.08516 2.08015 2.06433 2.13808 2.08036 2.06028 2.11560 2.10727 2.08103 2.08203 2.11457 2.04086 2.13660 2.10572 2.09619 2.09404 2.09276 2.19213 1.98328 2.10776 2.92338 -0.24172 3.10885 -0.03703 -1.63055 1.62278 3.13002 -0.00772 -2.94844 0.21481 -0.03615 3.11138 1.76316 -2.46681 -0.39505 -0.34846 1.70475 -2.50667 -2.51542 -0.46221 1.60955 1.74761 -2.48285 -0.41106 -2.52776 -0.47503 1.59676 -0.35883 1.69390 -2.51750 0.19433 -2.95740 -1.95671 1.17474 2.30880 -0.84293 -1.93889 1.16660 0.20994 -2.96775 2.32933 -0.84836 0.37082 2.47206 -1.67162 -1.67928 0.42196 2.56147 2.52632 -1.65563 0.48388 0.37242 2.47266 -1.67494 -1.67760 0.42264 2.55823 2.52836 -1.65458 0.48100 -0.25260 2.90921 -2.33647 0.82534 1.81375 -1.30763 1.06124 -1.03257 -3.13562 3.04965 0.95584 -1.14721 -1.09899 3.09039 0.98734 -1.14069 3.05324 0.95956 -3.10131 1.09261 -1.00107 1.01624 -1.07303 3.11648 -0.24467 2.94073 -2.32503 0.86036 1.82187 -1.27592 1.06174 -3.13679 -1.03255 3.04616 -1.15237 0.95187 -1.09506 0.98960 3.09384 -1.13622 0.96495 3.05748 -3.09637 -0.99520 1.09733 1.01649 3.11766 -1.07300 0.03714 -3.12358 -3.09533 0.02714 0.00197 -3.11626 3.13286 0.01463 0.02179 3.12230 -3.08701 0.01350 0.01267 -3.12465 3.11592 -0.02139 3.10968 -0.06360 -0.00958 3.10033 3.09984 -0.05072 0.00630 3.13893 0.06269 3.09040 -3.10194 -0.07423 0.01786 -3.12753 -3.12793 0.00987 3.11376 -0.04948 0.00278 3.12272 3.12985 -0.01807 -0.00282 3.13244 -0.04307 3.12014 -3.07071 0.09250 0.00060 -3.13537 -3.13699 0.01022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000027 0.005380 0.001320 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.033985e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 22 22 23 23 24 25 20 46 21 47 24 48 25 49 26 50 27 51 8 9 12 13 10 28 29 11 30 31 14 16 17 15 18 19 14 20 15 21 22 23 32 33 34 35 36 37 38 39 40 41 42 43 24 25 26 44 27 45 26 27 1.4038 0.9947 1.401 0.9941 1.4426 0.9931 1.4117 0.9909 1.404 0.9943 1.4194 0.9863 1.5787 1.5778 1.5272 1.5275 1.5691 1.1047 1.1048 1.5695 1.1051 1.1049 1.5336 1.5484 1.5572 1.5336 1.549 1.557 1.4147 1.4082 1.4129 1.4094 1.4101 1.4121 1.1064 1.1047 1.1063 1.1066 1.1059 1.105 1.1065 1.1069 1.1048 1.1067 1.1047 1.1063 1.4144 1.4131 1.4102 1.0934 1.4107 1.0968 1.4151 1.4102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 21 24 25 26 27 8 8 8 9 9 12 7 7 7 10 10 28 7 7 7 11 11 30 8 8 8 14 14 16 9 9 9 15 15 18 7 7 14 7 7 15 10 10 12 11 11 13 10 10 10 32 32 33 10 10 10 35 35 36 11 11 11 38 38 39 11 11 11 41 41 42 1 1 12 2 2 13 14 14 26 15 15 27 3 3 20 4 4 21 5 5 22 6 6 23 1 2 3 4 5 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 46 47 48 49 50 51 9 12 13 12 13 13 10 28 29 28 29 29 11 30 31 30 31 31 14 16 17 16 17 17 15 18 19 18 19 19 14 20 20 15 21 21 12 22 22 13 23 23 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 12 24 24 13 25 25 26 44 44 27 45 45 20 26 26 21 27 27 22 24 24 23 25 25 108.0925 108.5353 109.6495 109.0818 108.186 111.3926 115.1671 101.3499 111.6674 111.932 101.3321 116.0167 108.3626 108.3426 111.6199 108.6063 111.8693 107.9406 108.3481 108.3463 111.647 108.5733 111.9027 107.9216 102.0831 111.2372 111.546 112.6531 109.6545 109.5121 101.9156 111.1122 111.5201 112.7295 109.9958 109.4194 112.7403 128.1701 119.0873 112.558 127.8205 119.5895 110.8884 126.8424 122.2587 111.125 127.0728 121.7537 110.426 110.7197 111.4644 108.3207 107.594 108.1951 110.3663 110.839 111.2869 108.0879 108.3447 107.8017 110.4503 111.5227 110.7273 107.4755 108.3233 108.2159 110.48 111.2365 110.8837 108.357 108.0109 107.753 121.0976 119.7663 119.1225 121.361 119.4642 119.1744 118.2755 122.4953 119.2051 118.0535 121.2109 120.7335 119.246 119.2727 121.1634 116.887 122.4482 120.6643 120.1239 119.9604 119.904 125.6049 113.6447 120.7493 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 46 46 47 47 48 48 49 49 50 50 51 51 9 9 9 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 8 8 9 9 13 13 8 8 9 9 12 12 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 16 16 17 17 8 8 8 14 14 14 17 17 17 8 8 8 14 14 14 16 16 16 9 9 18 18 19 19 9 9 9 15 15 15 19 19 19 9 9 9 15 15 15 18 18 18 7 7 20 20 7 7 14 14 7 7 21 21 7 7 15 15 10 10 12 12 11 11 13 13 1 1 12 12 2 2 13 13 14 14 44 44 15 15 45 45 3 3 20 20 4 4 21 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 20 20 21 21 24 24 25 25 26 26 27 27 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 14 14 14 14 20 20 20 20 15 15 15 15 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 12 24 13 25 20 26 21 27 22 24 23 25 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 14 20 14 20 14 20 15 21 15 21 15 21 14 16 17 14 16 17 14 16 17 15 18 19 15 18 19 15 18 19 12 22 12 22 12 22 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 13 23 13 23 13 23 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 10 22 10 22 1 24 1 24 11 23 11 23 2 25 2 25 26 44 26 44 27 45 27 45 3 26 3 26 4 27 4 27 5 24 5 24 6 25 6 25 5 22 5 22 6 23 6 167.4272 -13.9285 178.0883 -2.1601 -93.3944 93.0031 179.3714 -0.3827 -168.9399 12.3014 -2.2597 178.1173 101.1067 -141.2332 -22.5165 -19.9059 97.7541 -143.5292 -144.0408 -26.3807 92.336 100.1358 -142.2492 -23.5375 -144.8024 -27.1874 91.5243 -20.5425 97.0725 -144.2158 11.0963 -169.4757 -112.1613 67.2667 132.2288 -48.3432 -111.0816 66.8253 12.0325 -170.0606 133.479 -48.6141 21.1891 141.5714 -95.8331 -96.3024 24.08 146.6755 144.6623 -94.9554 27.6401 21.3085 141.6252 -96.0063 -96.1613 24.1555 146.5239 144.828 -94.8553 27.5132 -14.4424 166.7203 -133.8321 47.3306 103.934 -74.9033 60.8117 -59.1545 -179.6491 174.7371 54.7708 -65.7237 -62.9488 177.085 56.5905 -65.3858 174.9006 54.9416 -177.7195 62.5669 -57.3921 58.1931 -61.5205 178.5205 -13.987 168.5325 -133.1649 49.3546 104.4208 -73.0597 60.8548 -179.7007 -59.1355 174.54 -66.0155 54.5497 -62.7225 56.722 177.2872 -65.105 55.2806 175.1747 -177.4181 -57.0325 62.8616 58.2315 178.6171 -61.4888 2.1342 -178.9662 -177.3512 1.5484 0.0897 -178.5631 179.486 0.8332 1.2264 178.8624 -176.8722 0.7637 0.7431 -179.0092 178.5202 -1.2321 178.1738 -3.6251 -0.5416 177.6595 177.6191 -2.9056 0.3832 179.8585 3.6131 177.0909 -177.7158 -4.238 1.0589 -179.1823 -179.184 0.5748 178.409 -2.8316 0.1472 178.9066 179.3474 -1.0546 -0.1306 179.4675 -2.4766 178.7619 -175.9527 5.2859 -0.0224 -179.6657 -179.7674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.22109999999975 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AuxInfo=1/0/N:16,17,18,19,22,23,8,9,14,15,26,27,12,13,24,25,20,21,10,11,7,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)(26,27)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:51OOOOOOCCCCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s7;s7;s10s12;s11s13;s10;s10;s11;s11;s1s12;s2s13;s14;s15;s3s20;s4s21;s5s22s24;s6s23s25;s8;s8;s9;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2698066 0.1441377 0.1297509 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= 306 306 306 306 306 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 22155 NPrTT= 113214 LenC2= 19369 LenP2D= 60269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.92D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 306 306 306 306 306 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1263.74421080338 -1263.84222728967 -0.098016486294 -1264.24703015104 -0.404802861365 -1264.27946130380 -0.032431152762 -1264.33054556911 -0.051084265317 -1264.33468196805 -0.004136398938 -1264.33489146612 -0.000209498068 -1264.33496854202 -0.000077075899 -1264.33497064002 -0.000002098003 -1264.33497096045 -0.000000320431 -1264.33492762134 0.000043339111 -1264.33494899441 -0.000021373068 -1264.33494895572 0.000000038687 -1264.33494900640 -0.000000050678 -1264.33494900759 -0.000000001190 -1264.33494900779 -0.000000000201 -1264.33494900775 0.000000000040 -1264.33494900786 -0.000000000113 -1264.33494901 18 1.260355806605e+03 -8.350837611725e+03 3.128485069162e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 939524096 MDV= 939316339 LenX= 939316339 LenY= 939214774 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. 6.51199672e-01 1.75108141e-01 -5.31485126e-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 8 8 8 8 8 8 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 -0.027626198 0.000607948 -0.009855998 0.030473674 -0.001924583 0.019494720 -0.013824396 0.035513959 -0.022295727 -0.018239527 0.033357192 0.009110820 0.036934421 0.003093000 -0.000973908 -0.018452992 0.026652626 0.015285190 -0.000499958 0.001338096 -0.000355499 -0.001622287 -0.005642410 0.007385956 0.002018505 -0.005778960 -0.007777318 -0.005382858 0.000002196 0.006376424 0.005511901 0.000481909 -0.005780818 -0.003676275 -0.005631222 0.003982444 0.004015929 -0.007438811 -0.002318996 -0.000005772 0.004559853 -0.004025131 0.001311824 0.002139611 0.002402028 0.002457547 0.001310425 0.002566404 0.003496132 -0.004644126 -0.003003212 -0.001942146 0.001359281 -0.002654457 -0.003134162 -0.004683059 0.002783996 0.010675719 -0.007733368 0.009583707 -0.017024424 -0.020814157 -0.024612299 0.008922061 -0.006935876 0.004431501 0.005373981 -0.008061010 -0.003714650 0.004525608 -0.027858386 0.020869268 -0.008408776 -0.014780343 -0.010541384 -0.024495526 -0.020235896 0.012360028 0.008152227 -0.009349504 -0.006556191 -0.000029630 0.004883940 0.002399333 -0.002591160 -0.005872623 -0.002608414 -0.000022913 0.004920286 -0.002274367 0.002597535 -0.005909990 0.002666219 -0.002377287 -0.005756624 0.003108512 -0.002708052 0.004927832 0.001514596 0.007132245 -0.001286094 0.000339467 -0.002504832 -0.005462320 0.003877239 0.006637403 0.000109046 0.000861205 -0.002745114 0.000589326 -0.006026615 0.002244065 -0.005739128 -0.003160350 -0.007370596 -0.001448692 -0.000437500 0.002707619 0.004896625 -0.001421440 0.002472689 -0.005598561 -0.003868424 0.002727843 0.000620470 0.006030567 -0.006782525 0.000003733 -0.000848930 0.006073623 0.000794747 0.002543817 -0.007380411 -0.001565772 -0.004292196 0.001868800 0.015078078 -0.011679495 0.006322367 0.020365475 0.002379814 0.013343237 0.004101843 -0.014761949 0.005908388 0.002323142 0.019424639 0.006371634 0.020713893 0.001447454 -0.011429160 -0.004593017 -0.007380083 0.036934421 0.010521611 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1264.38667354159 -1264.38677449890 -0.000100957309 -1264.38676994526 0.000004553632 -1264.38678137530 -0.000011430032 -1264.38676453312 0.000016842181 -1264.38677492930 -0.000010396189 -1264.38676907438 0.000005854929 -1264.38677627626 -0.000007201883 -1264.38677646494 -0.000000188686 -1264.38677646533 -0.000000000389 -1264.38677646532 0.000000000016 -1264.38677646544 -0.000000000128 -1264.38677647 12 1.258361452460e+03 -8.263719207111e+03 3.086588073129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 939524096 MDV= 939316339 LenX= 939316339 LenY= 939214774 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. (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 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0.108098 0.114479 0.119726 0.122895 0.126390 0.130558 0.132001 0.140685 0.146020 0.147360 0.148780 0.156711 0.161630 0.164392 0.169070 0.170878 0.186096 0.187281 0.189425 0.191839 0.198997 0.199196 0.202999 0.205907 0.213238 0.214731 0.215971 0.221337 0.223833 0.233554 0.241706 0.248953 0.254418 0.265771 0.267335 0.271635 0.275434 0.278918 0.283820 0.293065 0.294684 0.306761 0.308644 0.314432 0.317269 0.324012 0.327025 0.338188 0.348399 0.350526 0.351164 0.355095 0.361528 0.366975 0.373709 0.379055 0.383602 0.384806 0.387122 0.394534 0.398835 0.402716 0.405259 0.406795 0.411521 0.418439 0.427661 0.429044 0.432916 0.440545 0.449246 0.459230 0.460835 0.465275 0.477013 0.478602 0.484504 0.497047 0.501821 0.510134 0.515333 0.524557 0.527942 0.541896 0.542283 0.548446 0.559166 0.570318 0.574157 0.583407 0.586444 0.600476 0.614969 0.617863 0.629885 0.637097 0.642341 0.655780 0.657722 0.668513 0.678523 0.681696 0.693037 0.714683 0.716389 0.726279 0.738248 0.752979 0.753704 0.760745 0.765035 0.780286 0.792237 0.802432 0.810116 0.815917 0.824685 0.843045 0.857276 0.859940 0.874874 0.882528 0.888114 0.905913 0.907762 0.919054 0.930792 0.947568 0.963011 0.968648 0.975264 0.977272 0.989101 0.995461 1.015115 1.020021 1.031563 1.035085 1.064788 1.074126 1.081684 1.095916 1.097410 1.100321 1.116533 1.119185 1.125186 1.136539 1.144324 1.151901 1.153256 1.164559 1.166657 1.181424 1.184024 1.193799 1.218352 1.240466 1.252793 1.270302 1.275703 1.288881 1.311748 1.315748 1.346302 1.352875 1.368007 1.398229 1.412341 1.535175 1.570925 1.694998 1.703859 1.749574 1.768132 1.790517 1.863275 22.287742 22.407746 22.562163 22.574490 22.594828 22.608130 22.618894 22.623799 22.646715 22.656900 22.669335 22.674901 22.720556 22.725192 22.729753 22.738637 22.751960 22.792081 22.803457 22.846350 22.851449 41.501191 41.506107 41.525473 41.527755 41.544051 41.573451 29.118409 29.117405 29.117463 29.116743 29.116967 29.116760 15.955401 15.955448 15.953790 15.953560 15.953862 15.954507 15.957167 15.959073 15.959008 15.953324 15.952533 15.952628 15.951364 15.951250 15.953153 15.955758 15.955734 15.956281 15.956259 15.956295 15.956220 2.449116 2.468286 2.590993 2.585566 2.730950 2.712479 1.446076 1.532950 1.571841 1.500932 1.500153 1.802526 1.752019 1.737141 1.740472 1.352209 1.357095 1.356191 1.626116 1.656238 1.675432 1.700562 1.695052 1.634177 1.628683 1.660742 1.710759 1.604535 1.671811 1.813393 1.580913 1.508627 1.492780 1.358818 1.060068 1.346552 1.251054 1.260562 1.310786 1.048454 1.182551 1.346397 1.314526 1.234482 1.295651 1.704806 1.595001 1.664664 1.771266 1.859981 1.752267 1.625726 1.783369 1.802890 1.775007 2.025905 1.492099 1.580840 1.903252 1.520539 1.769224 1.536707 1.388247 1.481178 1.798289 1.518467 1.594230 1.698219 1.640690 1.715865 1.723554 1.845366 1.644219 1.726805 1.727989 1.764630 1.710728 1.667780 1.621211 1.650214 1.744058 1.303124 1.193221 1.590993 1.848797 1.609865 1.602527 1.339556 1.613358 1.685726 1.195730 1.368415 1.298885 1.260096 1.452420 1.336513 1.112221 1.137600 1.188314 1.697721 1.822846 1.383141 1.807573 1.603613 1.341298 1.360348 2.181514 1.906783 1.822895 1.509929 1.209219 1.484250 1.580732 1.061706 1.500709 1.626243 1.276033 1.563232 1.414831 1.330162 1.418644 1.804097 1.440622 1.605197 1.468373 1.777200 1.382362 1.525683 1.765994 1.399930 1.621704 1.640723 1.557409 1.396404 2.065015 1.607530 1.670000 1.586933 1.535503 1.772691 1.891970 1.820402 2.208760 1.703702 2.335010 2.235011 2.439524 1.752751 2.502421 2.213040 2.286381 2.300524 2.037568 2.220407 2.100074 1.978508 1.777175 2.294993 2.370485 2.293884 2.186008 2.186144 1.773327 2.367940 2.205752 2.146525 2.057869 2.077416 2.074062 2.056988 2.019034 2.149282 2.072786 2.293799 2.353161 2.224872 2.343755 2.524741 2.739137 2.953428 2.203579 2.349590 2.632567 2.346722 2.184785 2.305979 2.304665 2.475940 2.200765 2.097214 2.274007 2.469969 2.294457 2.495203 2.563056 2.491482 2.570897 2.575453 2.403869 2.429638 2.382540 2.559616 2.515158 2.745011 2.840157 2.611456 2.862349 2.501034 2.954470 2.993212 2.896094 2.852575 2.823441 2.706649 2.758756 2.843302 2.983401 2.846872 2.798471 2.797221 2.969964 2.750457 2.868435 2.761189 2.789004 2.778570 2.835531 2.733542 2.701479 2.712996 2.713078 2.698029 2.770821 2.751389 2.737975 2.622392 2.712752 2.789493 2.908371 2.761918 2.955984 2.903353 2.940084 2.881878 3.020626 3.043838 2.881948 2.922526 2.899532 3.124106 2.757025 2.798095 2.801918 3.168731 3.137710 3.009767 3.578656 3.461139 5.015843 4.993262 5.079892 5.056718 5.061573 5.214103 57.409131 57.404891 57.408092 57.407576 57.407266 57.406929 57.408815 57.402683 57.399708 57.399665 57.406575 57.399480 57.401251 57.393201 57.403663 57.399978 57.402437 57.393194 57.396342 57.402351 57.396326 105.844892 105.845972 105.845415 105.844427 105.845029 105.841422 1.258361452460D+03 PT27676.900S 2017-07-28T01:52:53.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13223 0.85947 0.94551 0.88842 1.16699 1.14662 1.17311 0.39257 0.33129 0.37963 1.13224 0.85946 0.94608 0.89161 1.18789 1.06035 1.23619 0.41079 0.23571 0.45599 1.13218 0.85958 0.93834 0.88978 1.09280 1.17152 1.23286 0.29326 0.40197 0.43778 1.13224 0.85947 0.94784 0.88797 1.21445 1.16306 1.10461 0.39252 0.39660 0.28957 1.13225 0.85946 0.94806 0.88755 1.12139 1.05354 1.30722 0.35657 0.22985 0.51060 1.13223 0.85950 0.94668 0.88112 1.00815 1.23467 1.24308 0.22712 0.43229 0.43363 1.17425 0.81366 0.72108 0.59675 0.88625 0.86547 0.87413 -0.09274 -0.02658 -0.08390 1.17428 0.81396 0.71954 0.71149 0.86415 0.91469 0.89152 0.13360 0.25219 0.17221 1.17428 0.81396 0.71970 0.71152 0.86374 0.91447 0.89229 0.13367 0.25061 0.17191 1.17430 0.81384 0.72442 0.51547 0.86494 0.86638 0.87042 0.06240 -0.02338 -0.04704 1.17430 0.81384 0.72411 0.51612 0.86512 0.86691 0.86964 0.06572 -0.02184 -0.04577 1.17425 0.81362 0.74448 0.43211 0.90834 0.87490 0.86048 -0.03299 0.00342 0.10189 1.17424 0.81362 0.74418 0.42916 0.90624 0.88209 0.85557 -0.04093 0.00181 0.09905 1.17433 0.81364 0.75347 0.41109 0.92361 0.86266 0.83075 -0.27668 -0.05764 0.04416 1.17432 0.81364 0.75303 0.40556 0.92267 0.86407 0.83262 -0.26376 -0.07126 0.04385 1.17423 0.81421 0.72601 0.70797 0.91885 0.92904 0.87377 0.22745 0.25221 0.15675 1.17424 0.81420 0.72703 0.69808 0.91983 0.88118 0.91893 0.22746 0.16986 0.22361 1.17423 0.81421 0.72607 0.70738 0.91656 0.92967 0.87511 0.22572 0.25531 0.15759 1.17424 0.81419 0.72710 0.69700 0.91819 0.88192 0.91948 0.22580 0.17042 0.22542 1.17425 0.81370 0.76267 0.33545 0.83856 0.91028 0.85574 0.03443 0.10697 0.12697 1.17421 0.81373 0.75909 0.34586 0.83523 0.92552 0.85509 0.02571 0.13634 0.10686 1.17421 0.81399 0.73876 0.56014 0.94352 0.87938 0.85714 0.21578 0.27502 0.23869 1.17419 0.81398 0.73426 0.58177 0.93675 0.88300 0.86942 0.28385 0.25909 0.23910 1.17414 0.81395 0.75249 0.29455 0.96267 0.81299 0.86131 0.16365 0.09770 0.16197 1.17417 0.81394 0.75756 0.29014 0.94685 0.81389 0.86560 0.20375 0.09690 0.15766 1.17427 0.81389 0.76404 0.30133 0.78317 0.91289 0.90141 0.02437 0.11106 0.07780 1.17430 0.81387 0.76995 0.27771 0.79545 0.89005 0.90025 -0.02368 0.06536 0.07883 0.51731 0.24051 0.52094 0.26186 0.51711 0.24034 0.52095 0.26251 0.51533 0.26681 0.51385 0.25208 0.51670 0.27067 0.51569 0.26874 0.51528 0.26659 0.51705 0.24976 0.51528 0.26622 0.51723 0.27586 0.51365 0.24954 0.51575 0.26850 0.51697 0.24825 0.51566 0.27067 0.51647 0.21706 0.51953 0.24630 0.48623 0.13755 0.49632 0.17189 0.49214 0.16073 0.49845 0.17142 0.49943 0.16973 0.49395 0.15049 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 O O O O O O 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 -0.415844 -0.416305 -0.450064 -0.388333 -0.406488 -0.398467 0.271622 -0.647626 -0.646153 0.178249 0.171832 0.119490 0.134954 0.520608 0.525252 -0.780486 -0.754403 -0.781853 -0.753743 0.040991 0.022347 -0.696613 -0.775417 -0.095420 -0.120462 0.135769 0.257913 0.242176 0.217202 0.242554 0.216544 0.217858 0.234072 0.212630 0.215562 0.218128 0.233184 0.218501 0.206915 0.236816 0.215755 0.234774 0.213673 0.266466 0.234172 0.376218 0.331784 0.347134 0.330131 0.330843 0.355557 0.00000 -18.77965 -9.96495 -9.96167 -9.96059 -9.95529 -9.95486 -9.95304 -9.91157 -9.90979 -9.90718 -9.89880 -9.89831 -9.89680 -9.89303 -9.89296 -9.88935 -9.88018 -9.87829 -9.87778 -9.87699 -9.87562 -9.87220 -0.98468 -0.98431 -0.96650 -0.96382 -0.95144 -0.94831 -0.79708 -0.77814 -0.74070 -0.73013 -0.70135 -0.66821 -0.65837 -0.65591 -0.63907 -0.61167 -0.60887 -0.60573 -0.57847 -0.57135 -0.56068 -0.54820 -0.52553 -0.51509 -0.51217 -0.49053 -0.48551 -0.46845 -0.46507 -0.44866 -0.44166 -0.43144 -0.42208 -0.40578 -0.39756 -0.39130 -0.38260 -0.38117 -0.37814 -0.37133 -0.36663 -0.36445 -0.35475 -0.34031 -0.33711 -0.33592 -0.33371 -0.33161 -0.32824 -0.32600 -0.32232 -0.32030 -0.31963 -0.31026 -0.30404 -0.29743 -0.29516 -0.29230 -0.29149 -0.28754 -0.28088 -0.27789 -0.27565 -0.27394 -0.27132 -0.26138 -0.24626 -0.24272 -0.19405 -0.18259 -0.17826 -0.17416 -0.02265 -0.01702 -0.01573 -0.00743 -0.00230 0.00720 0.04730 0.06242 0.06921 0.08042 0.08526 0.09579 0.09799 0.10345 0.10534 0.10810 0.11448 0.11973 0.12289 0.12639 0.13056 0.13200 0.14069 0.14602 0.14736 0.14878 0.15671 0.16163 0.16439 0.16907 0.17088 0.18610 0.18728 0.18942 0.19184 0.19900 0.19920 0.20300 0.20591 0.21324 0.21473 0.21597 0.22134 0.22383 0.23355 0.24171 0.24895 0.25442 0.26577 0.26734 0.27163 0.27543 0.27892 0.28382 0.29306 0.29468 0.30676 0.30864 0.31443 0.31727 0.32401 0.32702 0.33819 0.34840 0.35053 0.35116 0.35509 0.36153 0.36697 0.37371 0.37905 0.38360 0.38481 0.38712 0.39453 0.39883 0.40272 0.40526 0.40679 0.41152 0.41844 0.42766 0.42904 0.43292 0.44054 0.44925 0.45923 0.46084 0.46528 0.47701 0.47860 0.48450 0.49705 0.50182 0.51013 0.51533 0.52456 0.52794 0.54190 0.54228 0.54845 0.55917 0.57032 0.57416 0.58341 0.58644 0.60048 0.61497 0.61786 0.62989 0.63710 0.64234 0.65578 0.65772 0.66851 0.67852 0.68170 0.69304 0.71468 0.71639 0.72628 0.73825 0.75298 0.75370 0.76074 0.76504 0.78029 0.79224 0.80243 0.81012 0.81592 0.82468 0.84305 0.85728 0.85994 0.87487 0.88253 0.88811 0.90591 0.90776 0.91905 0.93079 0.94757 0.96301 0.96865 0.97526 0.97727 0.98910 0.99546 1.01511 1.02002 1.03156 1.03509 1.06479 1.07413 1.08168 1.09592 1.09741 1.10032 1.11653 1.11918 1.12519 1.13654 1.14432 1.15190 1.15326 1.16456 1.16666 1.18142 1.18402 1.19380 1.21835 1.24047 1.25279 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85941 0.94813 0.90451 1.16164 1.09822 1.19206 0.40838 0.30249 0.42638 1.13230 0.85943 0.94696 0.90546 1.15149 1.14793 1.15554 0.40316 0.35445 0.38163 1.13232 0.85949 0.94191 0.91927 1.30550 1.11394 1.02540 0.49839 0.42117 0.26313 1.13225 0.85954 0.93948 0.90372 1.12469 1.13042 1.21076 0.34349 0.38045 0.45662 1.13231 0.85943 0.94900 0.89986 1.10397 1.08474 1.26384 0.36969 0.29443 0.47571 1.13226 0.85954 0.93978 0.90169 1.00268 1.22691 1.23527 0.25583 0.47172 0.46132 1.17433 0.81369 0.71892 0.62987 0.87270 0.85334 0.86388 -0.08688 -0.02103 -0.07183 1.17432 0.81400 0.71893 0.72235 0.85774 0.90770 0.88530 0.13453 0.23736 0.17660 1.17432 0.81400 0.71912 0.72188 0.85615 0.90994 0.88372 0.13390 0.24242 0.17456 1.17437 0.81387 0.72310 0.54309 0.85624 0.85310 0.86247 0.05274 -0.01169 -0.03499 1.17437 0.81387 0.72265 0.54336 0.85688 0.85361 0.86047 0.05687 -0.01218 -0.03315 1.17429 0.81368 0.74376 0.45372 0.89812 0.86781 0.85560 -0.05316 0.02957 0.08047 1.17430 0.81367 0.74421 0.45723 0.89818 0.86372 0.85624 -0.04875 0.02091 0.08293 1.17440 0.81367 0.75402 0.45265 0.91119 0.85032 0.82220 -0.23781 -0.04083 0.03810 1.17437 0.81370 0.75116 0.44577 0.90724 0.85218 0.83349 -0.24099 -0.04181 0.03014 1.17426 0.81424 0.72455 0.71783 0.91385 0.92482 0.86508 0.22569 0.24864 0.15483 1.17428 0.81422 0.72573 0.70958 0.91277 0.87231 0.91136 0.22727 0.17091 0.22142 1.17427 0.81424 0.72473 0.71653 0.91048 0.92396 0.86750 0.22507 0.25137 0.15811 1.17428 0.81422 0.72571 0.70842 0.91011 0.87242 0.91364 0.22434 0.16906 0.22559 1.17437 0.81371 0.76159 0.39601 0.82770 0.89637 0.82982 0.01917 0.11947 0.07142 1.17434 0.81373 0.76058 0.38976 0.82350 0.89778 0.84318 0.03571 0.12235 0.11759 1.17424 0.81403 0.73886 0.57046 0.93038 0.86654 0.86299 0.20650 0.26055 0.23379 1.17423 0.81406 0.73295 0.57311 0.92695 0.86883 0.86751 0.23633 0.23846 0.23160 1.17425 0.81401 0.74214 0.38868 0.93390 0.79180 0.85663 0.22725 0.10683 0.20706 1.17427 0.81395 0.75534 0.34285 0.94263 0.80576 0.83633 0.15032 0.10187 0.14130 1.17442 0.81388 0.76741 0.34491 0.77997 0.87751 0.88341 0.03325 0.07901 -0.01367 1.17437 0.81391 0.76230 0.32705 0.77226 0.87566 0.90445 0.00470 0.06437 0.09356 0.51408 0.24183 0.51631 0.27540 0.51443 0.24726 0.51616 0.27371 0.51108 0.27653 0.50987 0.25362 0.51231 0.27835 0.51139 0.27661 0.51143 0.27022 0.51279 0.26128 0.51106 0.27447 0.51269 0.28456 0.51009 0.25496 0.51141 0.27699 0.51259 0.25723 0.51186 0.27699 0.51191 0.22235 0.51344 0.25108 0.47585 0.15798 0.47306 0.14405 0.47805 0.14844 0.46950 0.13508 0.47676 0.15774 0.48026 0.14844 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 O O O O O O 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 -0.433533 -0.438350 -0.480523 -0.481413 -0.432992 -0.487004 0.253003 -0.628810 -0.630004 0.167699 0.163248 0.136142 0.137362 0.462092 0.474753 -0.763790 -0.739850 -0.766255 -0.737790 0.090360 0.021497 -0.658339 -0.664032 -0.242565 -0.064606 0.259909 0.207370 0.244082 0.208290 0.238313 0.210129 0.212384 0.236508 0.209336 0.211999 0.218359 0.225929 0.214470 0.202741 0.234952 0.211603 0.230176 0.211150 0.265745 0.235480 0.366174 0.382892 0.373508 0.395412 0.365493 0.371296 0.00000 -1.06476746e+00 6.13052445e-02 -1.15452182e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7064 0.1558 -2.9345 3.9950 -143.9758 -151.4028 -149.3987 -0.5736 -4.9082 -6.0670 4.2833 -3.1437 -1.1396 -0.5736 -4.9082 -6.0670 -207.5113 64.9914 -38.3874 0.1686 54.2331 -56.1084 27.2268 46.9885 -9.8161 -36.1527 -6507.2999 -3062.2491 -2009.2015 -121.2360 -59.1783 2.8071 -1.9878 -183.5353 -73.9420 -1575.8692 -1414.1211 -769.3492 -108.9006 -90.1259 55.5410 0 -1264.3867765 8.404E-9 5.289E-5 3.1845217,-2.3372651,-0.8472566,-0.426431,-3.6491406,-4.5106639 C01 [X(C21H24O6)] -1.0647675 0.0613052 -1.1545218 @ 0.000025351 -0.000004290 0.000049554 0.000111929 0.000072979 0.000077116 -0.000031259 -0.000154331 0.000002431 -0.000046698 -0.000068406 -0.000040891 0.000043137 -0.000040821 0.000037618 -0.000026711 0.000115115 -0.000036448 -0.000055712 0.000012598 0.000106205 0.000090633 -0.000006884 -0.000062027 -0.000041303 -0.000031888 -0.000008491 -0.000095001 0.000014397 0.000042183 0.000076741 0.000061028 -0.000071406 -0.000008414 0.000050303 -0.000085572 0.000079986 0.000035260 0.000092960 0.000100194 0.000027861 -0.000022205 -0.000138338 -0.000028272 -0.000022011 0.000008970 -0.000014505 -0.000026943 0.000015587 -0.000009409 -0.000016996 0.000005200 -0.000021693 0.000047133 -0.000013486 -0.000021682 0.000027947 -0.000123966 -0.000062924 0.000024808 -0.000194296 -0.000112292 -0.000166320 -0.000030330 -0.000057378 0.000014026 0.000062976 -0.000016243 -0.000069206 0.000142239 0.000118512 -0.000021193 0.000088382 0.000140050 0.000102694 -0.000078733 0.000040438 -0.000047201 0.000074742 -0.000070044 0.000064806 -0.000006255 0.000029191 0.000008442 -0.000018179 -0.000007421 0.000010129 0.000010112 0.000021627 -0.000005206 0.000002903 -0.000003972 -0.000000557 -0.000007113 -0.000008690 0.000007854 -0.000000788 0.000005312 0.000010521 0.000016625 -0.000004989 -0.000002244 -0.000007424 -0.000008427 0.000008479 0.000012868 0.000005922 0.000001107 0.000009587 -0.000010366 -0.000006952 0.000002158 -0.000005940 -0.000007340 -0.000021136 -0.000004364 -0.000000300 -0.000000956 0.000008574 -0.000008290 0.000003897 -0.000008368 -0.000009446 -0.000003693 -0.000001934 0.000006441 -0.000017591 0.000002055 0.000003373 0.000010767 0.000008713 0.000011378 -0.000022316 0.000002655 0.000002776 0.000010943 -0.000005401 -0.000022433 0.000037792 -0.000039621 -0.000000910 -0.000007209 0.000064806 -0.000003917 -0.000026012 -0.000010663 -0.000017287 0.000011405 0.000036189 -0.000016287 -0.000032203 -0.000032364 0.000038097 348.22109999999975 AuxInfo=1/0/N:16,17,18,19,22,23,8,9,14,15,26,27,12,13,24,25,20,21,10,11,7,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)(26,27)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:51OOOOOOCCCCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s7;s7;s10s12;s11s13;s10;s10;s11;s11;s1s12;s2s13;s14;s15;s3s20;s4s21;s5s22s24;s6s23s25;s8;s8;s9;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000101409 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H24O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 348.22109999999975 0 1 AuxInfo=1/0/N:16,17,18,19,22,23,8,9,14,15,26,27,12,13,24,25,20,21,10,11,7,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)(26,27)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:51OOOOOOCCCCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s7;s7;s10s12;s11s13;s10;s10;s11;s11;s1s12;s2s13;s14;s15;s3s20;s4s21;s5s22s24;s6s23s25;s8;s8;s9;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31851.inp" -scrdir="/scratch/" chk=000101409-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 000101409 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000191 0.000054 0.014899 0.004067 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.834027e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2654.3829435073 318 744 318 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 51 51 51 1.00e+00 60 F C21H24O6 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 0 348.22109999999975 AuxInfo=1/0/N:16,17,18,19,22,23,8,9,14,15,26,27,12,13,24,25,20,21,10,11,7,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)(26,27)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:51OOOOOOCCCCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s7;s7;s10s12;s11s13;s10;s10;s11;s11;s1s12;s2s13;s14;s15;s3s20;s4s21;s5s22s24;s6s23s25;s8;s8;s9;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2698066 0.1441377 0.1297509 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= 22155 NPrTT= 113214 LenC2= 19369 LenP2D= 60269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.92D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 306 306 306 306 306 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1263.84923117338 -1263.92229646746 -0.073065294072 -1264.29954214326 -0.377245675802 -1264.34178693348 -0.042244790220 -1264.38213442149 -0.040347488012 -1264.38649917303 -0.004364751543 -1264.38673544006 -0.000236267029 -1264.38679025612 -0.000054816060 -1264.38679520967 -0.000004953553 -1264.38675540832 0.000039801354 -1264.38677291469 -0.000017506374 -1264.38677175412 0.000001160574 -1264.38677316914 -0.000001415015 -1264.38677317651 -0.000000007374 -1264.38677317675 -0.000000000244 -1264.38677317682 -0.000000000063 -1264.38677317686 -0.000000000046 -1264.38677318 17 1.258361479706e+03 -8.263719307970e+03 3.086588111580e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326368 IEndB= 326368 NGot= 939524096 MDV= 939315811 LenX= 939315811 LenY= 939214246 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523264 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 5.16D+02 8.86D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 1.35D+02 1.50D+00. 153 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 4.37D-01 4.74D-02. 153 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 4.00D-04 1.06D-03. 98 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 3.69D-08 1.42D-05. 14 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 3.59D-12 1.61D-07. 3 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 5.21D-15 6.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 727 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.433 -0.631 237.788 -19.602 0.778 208.764 534.634 -2.226 427.911 -63.491 7.727 382.066 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12340.700S 2017-07-28T02:45:01.000+02:00 -18.80680 -18.80196 -18.79203 -18.78661 -18.78476 -18.77965 -9.96495 -9.96168 -9.96059 -9.95529 -9.95486 -9.95304 -9.91157 -9.90980 -9.90718 -9.89880 -9.89831 -9.89680 -9.89303 -9.89296 -9.88935 -9.88018 -9.87829 -9.87778 -9.87699 -9.87562 -9.87220 -0.98468 -0.98431 -0.96650 -0.96382 -0.95144 -0.94831 -0.79708 -0.77814 -0.74070 -0.73013 -0.70135 -0.66821 -0.65837 -0.65591 -0.63907 -0.61168 -0.60887 -0.60573 -0.57847 -0.57135 -0.56068 -0.54820 -0.52553 -0.51509 -0.51217 -0.49053 -0.48551 -0.46845 -0.46507 -0.44866 -0.44166 -0.43144 -0.42208 -0.40578 -0.39756 -0.39130 -0.38260 -0.38117 -0.37814 -0.37133 -0.36663 -0.36445 -0.35475 -0.34031 -0.33711 -0.33592 -0.33371 -0.33161 -0.32824 -0.32600 -0.32232 -0.32030 -0.31963 -0.31026 -0.30404 -0.29743 -0.29516 -0.29230 -0.29149 -0.28754 -0.28088 -0.27789 -0.27565 -0.27394 -0.27132 -0.26138 -0.24626 -0.24272 -0.19406 -0.18259 -0.17826 -0.17416 -0.02265 -0.01702 -0.01573 -0.00743 -0.00230 0.00720 0.04730 0.06242 0.06921 0.08042 0.08526 0.09579 0.09799 0.10345 0.10534 0.10810 0.11448 0.11973 0.12289 0.12639 0.13056 0.13200 0.14069 0.14602 0.14736 0.14878 0.15671 0.16163 0.16439 0.16907 0.17088 0.18610 0.18728 0.18943 0.19184 0.19900 0.19920 0.20300 0.20591 0.21324 0.21473 0.21597 0.22134 0.22383 0.23355 0.24171 0.24895 0.25442 0.26577 0.26734 0.27164 0.27543 0.27892 0.28382 0.29307 0.29468 0.30676 0.30864 0.31443 0.31727 0.32401 0.32702 0.33819 0.34840 0.35053 0.35117 0.35510 0.36153 0.36698 0.37371 0.37905 0.38360 0.38481 0.38712 0.39453 0.39884 0.40271 0.40526 0.40679 0.41152 0.41844 0.42766 0.42904 0.43292 0.44055 0.44925 0.45923 0.46083 0.46528 0.47701 0.47860 0.48450 0.49705 0.50182 0.51013 0.51533 0.52456 0.52795 0.54190 0.54228 0.54844 0.55916 0.57032 0.57417 0.58341 0.58644 0.60048 0.61497 0.61786 0.62988 0.63710 0.64234 0.65578 0.65772 0.66851 0.67852 0.68170 0.69304 0.71469 0.71639 0.72628 0.73825 0.75298 0.75370 0.76074 0.76503 0.78028 0.79224 0.80244 0.81011 0.81591 0.82469 0.84305 0.85728 0.85994 0.87488 0.88253 0.88811 0.90591 0.90776 0.91906 0.93079 0.94757 0.96301 0.96865 0.97527 0.97727 0.98910 0.99546 1.01511 1.02002 1.03156 1.03508 1.06479 1.07412 1.08168 1.09591 1.09741 1.10032 1.11653 1.11918 1.12518 1.13654 1.14432 1.15190 1.15325 1.16455 1.16666 1.18142 1.18402 1.19380 1.21835 1.24046 1.25280 1.27030 1.27570 1.28888 1.31175 1.31575 1.34630 1.35287 1.36801 1.39823 1.41234 1.53518 1.57092 1.69499 1.70386 1.74957 1.76814 1.79052 1.86328 22.28774 22.40775 22.56216 22.57449 22.59483 22.60813 22.61889 22.62380 22.64672 22.65690 22.66933 22.67490 22.72056 22.72519 22.72975 22.73864 22.75196 22.79208 22.80346 22.84635 22.85145 41.50119 41.50611 41.52547 41.52776 41.54405 41.57345 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 O O O O O O 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 -0.433538 -0.438359 -0.480523 -0.481412 -0.432987 -0.487006 0.253021 -0.628837 -0.629986 0.167727 0.163210 0.136124 0.137373 0.462109 0.474692 -0.763798 -0.739852 -0.766238 -0.737777 0.090346 0.021538 -0.658322 -0.664027 -0.242543 -0.064637 0.259891 0.207394 0.244078 0.208291 0.238316 0.210128 0.212382 0.236509 0.209335 0.211995 0.218355 0.225931 0.214471 0.202741 0.234951 0.211606 0.230173 0.211151 0.265736 0.235491 0.366176 0.382893 0.373508 0.395411 0.365492 0.371297 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 27 O O O O O O C C C C C C C C C C C C C C C C C C C C C -0.067361 -0.055465 -0.107015 -0.086001 -0.067495 -0.115709 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