Gaussian 09 GINC-KIMIK2035 CBGUSER 000242697 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 348.22109999999975 0 1 AuxInfo=1/0/N:14,27,26,25,22,19,24,17,11,9,21,13,18,23,12,16,10,20,15,7,8,5,3,1,6,4,2/CRV:5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:51OOO1OO1OCCCC3CC3CCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s8;s9;s10s11;s8;s7;s2s3s7;s12;s10;s16;s17s18;s4s5s13;s16;s18;s6s21;s22s23;s2;s4;s6;s9;s9;s11;s11;s13;s13;s14;s14;s14;s17;s1;s19;s21;s22;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21136.inp" -scrdir="/scratch/" chk=000242697.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242697 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 1 1 2 2 3 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 14 16 16 17 17 18 18 19 21 21 22 22 23 24 25 25 25 26 26 26 27 27 27 8 38 15 25 15 20 26 20 23 27 8 9 14 15 10 13 11 28 29 12 17 12 30 31 16 20 32 33 34 35 36 18 21 19 37 19 22 39 23 40 24 41 24 42 43 44 45 46 47 48 49 50 51 1.4268 0.9906 1.3843 1.4526 1.2054 1.3799 1.452 1.2063 1.3801 1.4468 1.5722 1.5417 1.5317 1.5329 1.5204 1.5522 1.531 1.1102 1.1105 1.3779 1.4312 1.5043 1.1128 1.1141 1.4478 1.5014 1.1144 1.1157 1.0996 1.101 1.095 1.4213 1.4227 1.3664 1.0959 1.4321 1.4291 1.0889 1.3847 1.0873 1.3733 1.0911 1.4242 1.0851 1.0962 1.0948 1.0944 1.0953 1.0946 1.0946 1.0984 1.0936 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 15 20 23 8 8 8 9 9 14 1 1 1 7 7 10 7 7 7 11 11 28 8 8 12 9 9 9 12 12 30 10 10 11 8 8 8 20 20 32 7 7 7 34 34 35 2 2 3 12 12 18 10 10 19 16 16 19 17 17 18 4 4 5 16 16 23 18 18 24 6 6 21 22 22 23 2 2 2 43 43 44 4 4 4 46 46 47 6 6 6 49 49 50 1 2 4 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 38 25 26 27 9 14 15 14 15 15 7 10 13 10 13 13 11 28 29 28 29 29 12 17 17 12 30 31 30 31 31 11 16 16 20 32 33 32 33 33 34 35 36 35 36 36 3 7 7 18 21 21 19 37 37 19 22 22 18 39 39 5 13 13 23 40 40 24 41 41 21 24 24 23 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 111.4079 117.577 117.035 118.1272 108.3057 109.9661 113.0539 112.3548 107.5678 105.6259 109.0143 105.2878 110.1514 110.9239 110.2782 111.0586 112.6001 109.6191 109.6775 109.7149 109.7217 105.2462 121.944 117.0669 120.9858 115.3162 108.5687 109.2913 109.575 108.0466 105.6058 122.3289 119.4152 118.2203 113.5952 109.7534 109.2558 107.9823 109.4703 106.5394 110.9953 111.0162 112.2799 105.9344 107.5718 108.778 120.8909 110.31 128.7939 119.0806 122.1801 118.7393 120.4941 117.8969 121.603 119.6746 119.7141 120.6109 120.3272 120.8654 118.8071 121.9409 107.7941 130.1798 119.7048 121.1161 119.1787 121.3251 118.4455 120.2294 113.3072 124.5154 122.1774 118.3394 120.9658 120.6948 110.6134 103.2079 107.9089 112.0511 110.7749 111.966 110.5942 102.9239 108.1839 112.0594 110.9202 111.8234 101.6708 110.4322 110.4327 110.8768 110.8783 112.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 25 25 15 15 15 26 26 20 20 20 27 27 23 23 23 9 9 9 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 8 8 8 9 9 9 15 15 15 8 8 9 9 14 14 1 1 7 7 13 13 1 1 1 7 7 7 10 10 10 7 7 7 28 28 28 29 29 29 8 8 17 17 8 8 12 12 9 9 30 30 31 31 10 10 11 11 8 8 32 32 33 33 12 12 21 21 12 12 18 18 10 10 37 37 16 16 22 22 16 16 19 19 16 16 40 40 18 18 41 41 6 6 21 21 1 1 1 2 2 2 2 2 4 4 4 4 4 6 6 6 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 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 8 8 8 15 15 25 25 25 20 20 26 26 26 23 23 27 27 27 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 17 17 17 17 12 12 12 12 12 12 16 16 16 16 20 20 20 20 20 20 18 18 18 18 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 7 10 13 3 7 43 44 45 5 13 46 47 48 21 24 49 50 51 1 10 13 1 10 13 1 10 13 11 28 29 11 28 29 11 28 29 34 35 36 34 35 36 34 35 36 2 3 2 3 2 3 12 17 12 17 12 17 20 32 33 20 32 33 20 32 33 12 30 31 12 30 31 12 30 31 11 16 11 16 19 37 19 37 10 16 10 16 10 16 18 21 18 21 4 5 4 5 4 5 19 22 19 22 23 40 23 40 18 39 18 39 17 39 17 39 24 41 24 41 6 24 6 24 23 42 23 42 22 42 22 42 -68.9749 171.9608 52.1524 3.5573 -175.6844 -37.7477 -157.7669 83.5719 4.8917 -178.1446 -42.6524 -162.5109 79.0105 -179.8582 0.1586 179.94 62.2128 -62.3307 -169.3691 -53.8805 69.5809 -46.2471 69.2415 -167.2971 71.5323 -172.9791 -49.5176 58.9187 -63.5134 -178.5983 -62.7458 174.822 59.7371 -178.5752 58.9927 -56.0922 -61.6724 55.8732 177.8836 59.0404 176.586 -61.4036 176.0351 -66.4192 55.5911 -32.0927 148.7421 -151.6167 29.2181 88.1972 -90.9679 146.0939 -34.5636 28.3118 -152.3457 -94.7004 84.6421 65.8918 -55.0925 -171.5698 -173.7393 65.2764 -51.2009 -50.3562 -171.3405 72.1822 -36.0857 -159.4458 85.8297 86.2925 -37.0676 -151.7921 -158.5438 78.0962 -36.6284 -4.6667 177.545 176.0163 -1.772 -178.2573 2.6245 1.0919 -178.0263 7.9953 -174.1912 130.8215 -51.365 -114.5867 63.2268 1.1541 -178.9466 -176.7249 3.1743 109.2529 -74.1198 -128.7742 47.8531 -13.1671 163.4602 0.1362 179.894 -179.7665 -0.0087 -179.9081 0.3153 -0.0086 -179.7851 0.241 -179.5797 179.3259 -0.4947 -0.8295 178.9949 179.4149 -0.7607 0.0058 -179.9603 179.7613 -0.2048 -179.9542 0.0295 -0.1733 179.8104 0.014 -179.9781 179.9794 -0.0127 179.9497 -0.0582 -0.0322 179.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 306 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= 18777 LenP2D= 58116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.36D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00158 0.00265 0.00350 0.00496 0.00678 0.00992 0.01046 0.01073 0.01118 0.01281 0.01557 0.01680 0.01690 0.01743 0.01770 0.01924 0.01932 0.01936 0.01956 0.01964 0.02026 0.02028 0.02048 0.02065 0.02120 0.02209 0.02224 0.03109 0.03310 0.04038 0.04125 0.04247 0.04622 0.04803 0.05150 0.05357 0.05493 0.05544 0.05692 0.05813 0.06240 0.07948 0.08106 0.08363 0.08852 0.09554 0.09805 0.09893 0.10182 0.10216 0.10594 0.10609 0.10660 0.11073 0.12754 0.12965 0.14477 0.15185 0.15789 0.15895 0.15970 0.15993 0.15999 0.15999 0.16000 0.16000 0.16001 0.16007 0.16016 0.16027 0.16038 0.16076 0.16149 0.16156 0.16565 0.16726 0.19417 0.21172 0.22361 0.22641 0.22920 0.23376 0.23685 0.24185 0.24541 0.24674 0.24803 0.25002 0.25026 0.25075 0.25569 0.26345 0.27021 0.27033 0.27940 0.28515 0.28584 0.29011 0.30556 0.31271 0.32134 0.32166 0.32236 0.32297 0.32429 0.32530 0.32672 0.33583 0.33758 0.33867 0.34099 0.34131 0.34171 0.34231 0.34263 0.34271 0.34290 0.34312 0.34368 0.34405 0.34684 0.34931 0.35120 0.35418 0.36793 0.37095 0.37431 0.37994 0.38342 0.39319 0.39428 0.39857 0.40683 0.41531 0.42080 0.43128 0.45756 0.46575 0.47303 0.48576 0.49306 0.49458 0.49873 0.50338 0.87324 1.02247 RFO step: Lambda=-7.13333880D-08. 1 2 0.00042593 0.00000014 0.00000011 0.00000007 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 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 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 2.76895 1.88283 2.67061 2.80820 2.35972 2.64559 2.79834 2.36461 2.65823 2.76682 3.00058 2.93040 2.94654 2.90504 2.90430 2.98824 2.91486 2.08705 2.08730 2.65139 2.71501 2.87837 2.09229 2.09760 2.74197 2.86512 2.08851 2.08005 2.08343 2.08019 2.08859 2.73995 2.70104 2.62517 2.06584 2.70779 2.70114 2.07233 2.64920 2.06521 2.63950 2.07231 2.70479 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1.91673 1.87380 1.89140 1.90954 1.92004 1.94111 1.92163 1.87794 1.89685 1.90524 2.11692 1.94996 2.21600 2.08693 2.13135 2.06488 2.10958 2.05925 2.11388 2.07982 2.07923 2.12403 2.10265 2.10161 2.07882 2.14743 1.92427 2.21139 2.11430 2.11905 2.04983 2.12490 2.06993 2.08835 2.01685 2.16018 2.10616 2.07687 2.09418 2.11213 1.92438 1.82983 1.91577 1.94200 1.90855 1.94223 1.92896 1.83122 1.91196 1.94631 1.90948 1.93474 1.83273 1.94636 1.94617 1.91221 1.91214 1.91255 -0.95536 -3.04800 1.15059 0.01182 -3.10485 -1.05587 3.13545 1.04773 0.08092 -3.07451 -0.88688 -2.98707 1.21835 3.14101 -0.00052 -3.14127 1.07239 -1.07192 -2.96189 -0.91742 1.21975 -0.83409 1.21038 -2.93563 1.23735 -3.00136 -0.86419 1.03669 -1.10835 -3.11475 -1.08229 3.05586 1.04945 -3.12982 1.00833 -0.99808 -1.00936 1.06956 -3.09946 1.10181 -3.10245 -0.98828 -3.12350 -1.04458 1.06959 -0.89511 2.27314 -2.99005 0.17820 1.20532 -1.90962 2.56692 -0.59329 0.46981 -2.69040 -1.65287 1.47011 1.05900 -1.01972 -3.10271 -3.10354 1.10093 -0.98207 -0.97080 -3.04952 1.15067 -0.65617 -2.81035 1.47412 1.48282 -0.67136 -2.67007 -2.77938 1.34963 -0.64909 -0.09068 3.10965 3.07020 -0.01266 -3.10506 0.06925 0.01828 -3.09059 0.17209 -3.02789 2.31040 -0.88958 -1.97291 1.11030 -0.00485 3.12963 -3.08965 0.04483 1.75378 -1.40229 -2.44260 0.68451 -0.38176 2.74536 0.01708 -3.14025 -3.11767 0.00818 3.14062 -0.00151 -0.00800 3.13306 -0.00561 -3.13170 3.10223 -0.02386 -0.01188 3.11441 -3.13731 -0.01103 -0.00289 -3.14076 3.12255 -0.01531 -3.13915 0.00238 0.00295 -3.13870 -0.00282 -3.14127 3.13501 -0.00344 -3.13852 -0.00010 0.00315 3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000012 0.001963 0.000426 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.333549e-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 1 1 2 2 3 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 14 16 16 17 17 18 18 19 21 21 22 22 23 24 25 25 25 26 26 26 27 27 27 8 38 15 25 15 20 26 20 23 27 8 9 14 15 10 13 11 28 29 12 17 12 30 31 16 20 32 33 34 35 36 18 21 19 37 19 22 39 23 40 24 41 24 42 43 44 45 46 47 48 49 50 51 1.4653 0.9963 1.4132 1.486 1.2487 1.4 1.4808 1.2513 1.4067 1.4641 1.5878 1.5507 1.5592 1.5373 1.5369 1.5813 1.5425 1.1044 1.1046 1.4031 1.4367 1.5232 1.1072 1.11 1.451 1.5162 1.1052 1.1007 1.1025 1.1008 1.1052 1.4499 1.4293 1.3892 1.0932 1.4329 1.4294 1.0966 1.4019 1.0929 1.3968 1.0966 1.4313 1.0939 1.1026 1.0988 1.1021 1.103 1.0989 1.1034 1.1 1.1076 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 15 20 23 8 8 8 9 9 14 1 1 1 7 7 10 7 7 7 11 11 28 8 8 12 9 9 9 12 12 30 10 10 11 8 8 8 20 20 32 7 7 7 34 34 35 2 2 3 12 12 18 10 10 19 16 16 19 17 17 18 4 4 5 16 16 23 18 18 24 6 6 21 22 22 23 2 2 2 43 43 44 4 4 4 46 46 47 6 6 6 49 49 50 1 2 4 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 38 25 26 27 9 14 15 14 15 15 7 10 13 10 13 13 11 28 29 28 29 29 12 17 17 12 30 31 30 31 31 11 16 16 20 32 33 32 33 33 34 35 36 35 36 36 3 7 7 18 21 21 19 37 37 19 22 22 18 39 39 5 13 13 23 40 40 24 41 41 21 24 24 23 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 107.2543 116.0271 115.7598 117.9022 109.256 110.0212 111.258 110.8581 108.196 107.2291 110.8809 105.924 109.0826 110.4904 109.5023 110.9105 112.6321 109.5036 108.9756 110.127 109.8287 105.5215 122.4511 116.914 120.6263 115.02 108.2644 109.6618 109.9649 108.0962 105.4061 121.9627 119.2815 118.6729 113.6197 108.1837 109.8211 107.358 108.3652 109.4087 110.0149 111.214 110.1055 107.5956 108.6772 109.1629 121.2845 111.7235 126.9743 119.5714 122.1188 118.3086 120.8708 117.9851 121.1169 119.1659 119.1297 121.6981 120.4721 120.4138 119.1083 123.0375 110.2488 126.7085 121.1425 121.4117 117.4457 121.7493 118.5977 119.6527 115.5545 123.7738 120.6716 118.9964 119.9853 121.0181 110.2651 104.8388 109.7657 111.2668 109.3495 111.2815 110.523 104.9203 109.5507 111.5146 109.4041 110.8505 105.0108 111.5179 111.5086 109.5596 109.5559 109.5805 -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 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 38 38 38 25 25 15 15 15 26 26 20 20 20 27 27 23 23 23 9 9 9 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 8 8 8 9 9 9 15 15 15 8 8 9 9 14 14 1 1 7 7 13 13 1 1 1 7 7 7 10 10 10 7 7 7 28 28 28 29 29 29 8 8 17 17 8 8 12 12 9 9 30 30 31 31 10 10 11 11 8 8 32 32 33 33 12 12 21 21 12 12 18 18 10 10 37 37 16 16 22 22 16 16 19 19 16 16 40 40 18 18 41 41 6 6 21 1 1 1 2 2 2 2 2 4 4 4 4 4 6 6 6 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 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 8 8 8 15 15 25 25 25 20 20 26 26 26 23 23 27 27 27 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 17 17 17 17 12 12 12 12 12 12 16 16 16 16 20 20 20 20 20 20 18 18 18 18 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 7 10 13 3 7 43 44 45 5 13 46 47 48 21 24 49 50 51 1 10 13 1 10 13 1 10 13 11 28 29 11 28 29 11 28 29 34 35 36 34 35 36 34 35 36 2 3 2 3 2 3 12 17 12 17 12 17 20 32 33 20 32 33 20 32 33 12 30 31 12 30 31 12 30 31 11 16 11 16 19 37 19 37 10 16 10 16 10 16 18 21 18 21 4 5 4 5 4 5 19 22 19 22 23 40 23 40 18 39 18 39 17 39 17 39 24 41 24 41 6 24 6 24 23 42 23 42 22 42 22 -54.7631 -174.6605 65.9046 0.6826 -177.8897 -60.5345 179.6107 59.9949 4.6294 -176.1601 -50.809 -171.1406 69.8136 179.9687 -0.0279 -179.9833 61.4418 -61.4176 -169.6947 -52.5629 69.8866 -47.7766 69.3552 -168.1953 70.9103 -171.9579 -49.5085 59.4012 -63.4986 -178.459 -62.0111 175.089 60.1286 -179.3269 57.7732 -57.1872 -57.8313 61.2799 -177.5854 63.13 -177.7589 -56.6241 -178.9637 -59.8526 61.2822 -51.2277 130.2995 -171.2524 10.2748 69.1214 -109.3514 147.0602 -34.0076 26.9077 -154.16 -94.7134 84.2189 60.6851 -58.4176 -177.7707 -177.8064 63.091 -56.2621 -55.6078 -174.7105 65.9364 -37.5989 -161.0228 84.4583 84.9514 -38.4725 -152.9914 -159.2559 77.3202 -37.1987 -5.1821 178.1758 175.9243 -0.7178 -177.9138 3.9651 1.0392 -177.0819 9.8535 -173.4846 132.3688 -50.9693 -113.0449 63.617 -0.2799 179.314 -177.0331 2.5608 100.4905 -80.335 -139.936 39.2385 -21.8619 157.3126 0.9755 -179.9221 -178.6338 0.4685 179.9438 -0.0861 -0.4574 179.5127 -0.3186 -179.4339 177.7433 -1.372 -0.6782 178.4486 -179.7566 -0.6299 -0.1663 -179.954 178.9124 -0.8752 -179.8614 0.1354 0.1674 -179.8359 -0.1608 -179.9821 179.6247 -0.1966 -179.8234 -0.004 0.1801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 AuxInfo=1/0/N:14,27,26,25,22,19,24,17,11,9,21,13,18,23,12,16,10,20,15,7,8,5,3,1,6,4,2/CRV:5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:51OOO1OO1OCCCC3CC3CCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s8;s9;s10s11;s8;s7;s2s3s7;s12;s10;s16;s17s18;s4s5s13;s16;s18;s6s21;s22s23;s2;s4;s6;s9;s9;s11;s11;s13;s13;s14;s14;s14;s17;s1;s19;s21;s22;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3276237 0.1188946 0.0997494 -18.74286 -10.03426 -10.01822 -9.97057 -9.95835 -9.95796 -9.94753 -9.93657 -9.93040 -9.90649 -9.90578 -9.90425 -9.90374 -9.90346 -9.90195 -9.90063 -9.89858 -9.89842 -9.89001 -9.88968 -9.88349 -9.88344 -1.04321 -1.02029 -0.97785 -0.96176 -0.93874 -0.93524 -0.80037 -0.77540 -0.74456 -0.71728 -0.71143 -0.68829 -0.68153 -0.66773 -0.65732 -0.64366 -0.62247 -0.60401 -0.58347 -0.56091 -0.55014 -0.53567 -0.52286 -0.50193 -0.49293 -0.48586 -0.46735 -0.45468 -0.45200 -0.44898 -0.44239 -0.43540 -0.42843 -0.42111 -0.41984 -0.41512 -0.40717 -0.40432 -0.39704 -0.39588 -0.38770 -0.38280 -0.38060 -0.37195 -0.36809 -0.36415 -0.35855 -0.35195 -0.34805 -0.34429 -0.33578 -0.33552 -0.33025 -0.32217 -0.32139 -0.30723 -0.30487 -0.29886 -0.29385 -0.28759 -0.28311 -0.27625 -0.27093 -0.26007 -0.25485 -0.24843 -0.24149 -0.23597 -0.22624 -0.21111 -0.20223 -0.17481 -0.06040 -0.04815 -0.03365 -0.02187 0.00055 0.03619 0.05212 0.05915 0.06525 0.07538 0.08212 0.08765 0.09206 0.10055 0.10313 0.10921 0.11669 0.12357 0.12397 0.12767 0.13518 0.14165 0.14382 0.14583 0.14879 0.15351 0.15616 0.16005 0.16425 0.17200 0.17526 0.17618 0.17673 0.17765 0.18347 0.18735 0.19026 0.19163 0.19885 0.20072 0.20804 0.21177 0.21543 0.22283 0.22552 0.22693 0.23612 0.23740 0.24344 0.24843 0.25340 0.25505 0.26312 0.26426 0.26707 0.27574 0.28425 0.28782 0.28998 0.29526 0.30073 0.30281 0.30822 0.31414 0.31845 0.32461 0.33183 0.33915 0.34264 0.34750 0.34979 0.36411 0.36729 0.37020 0.37431 0.38124 0.38601 0.39241 0.39287 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-0.00322 0.01127 -0.00370 -0.01083 0.00370 0.01686 -0.00824 0.00001 -0.02015 -0.02110 0.00097 0.00144 -0.00062 -0.00088 0.00210 0.00058 0.01278 0.04905 0.00200 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 1.3334 0.1979 -0.7940 1.5644 -116.5066 -159.9327 -161.5388 6.0797 -1.0880 -7.0665 29.4861 -13.9400 -15.5461 6.0797 -1.0880 -7.0665 89.9964 40.8208 -17.6813 51.7819 -4.3918 21.3806 6.2522 15.3916 -6.0098 37.0693 -7356.6002 -3096.9866 -1131.6035 -146.9378 -169.9673 -140.7444 -145.1711 24.1328 -9.6144 -2350.8897 -1857.2899 -664.8160 -66.0041 -3.8079 -43.1052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:14,27,26,25,22,19,24,17,11,9,21,13,18,23,12,16,10,20,15,7,8,5,3,1,6,4,2/CRV:5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:51OOO1OO1OCCCC3CC3CCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s8;s9;s10s11;s8;s7;s2s3s7;s12;s10;s16;s17s18;s4s5s13;s16;s18;s6s21;s22s23;s2;s4;s6;s9;s9;s11;s11;s13;s13;s14;s14;s14;s17;s1;s19;s21;s22;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3193833 0.1159382 0.0961730 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= 304 304 304 305 305 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 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= 18649 LenP2D= 57579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.55D-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= 303 303 303 303 304 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1263.86066979351 -1263.85377326691 0.006896526605 -1264.19206588748 -0.338292620574 -1264.16237162774 0.029694259741 -1264.34242874941 -0.180057121674 -1264.36396670790 -0.021537958487 -1264.36480709877 -0.000840390874 -1264.36520374953 -0.000396650760 -1264.36522406721 -0.000020317677 -1264.36544820223 -0.000224135025 -1264.36545790896 -0.000009706726 -1264.36545147964 0.000006429319 -1264.36545951305 -0.000008033409 -1264.36545980331 -0.000000290257 -1264.36545980955 -0.000000006240 -1264.36545980971 -0.000000000157 -1264.36545980987 -0.000000000166 -1264.36545980988 -0.000000000006 -1264.36545981 18 1.259744308588e+03 -8.185396914626e+03 3.045831692357e+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. 5.24580517e-01 7.78722348e-02 -3.12398089e-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 -0.006905607 0.015261139 0.026867375 0.000409992 0.011568169 0.013715673 -0.016966208 -0.050939953 -0.041349877 0.008701828 -0.010607905 -0.013558416 -0.029020822 0.041949762 0.048522698 0.003577619 -0.008095313 -0.006438267 0.001068162 -0.001629101 -0.014048322 -0.007270064 -0.008733971 -0.003260748 -0.001870443 -0.007811558 -0.008075856 -0.006924038 0.004713737 0.004347998 0.005395691 -0.008635830 -0.005463696 0.013330252 -0.003843015 -0.005746075 -0.011092649 -0.008109511 -0.014618387 0.004932209 -0.003139980 0.013016495 0.026439585 0.040490650 0.029981173 -0.007128227 -0.009817676 -0.006725017 -0.018934286 0.002612041 0.000987963 0.005915412 0.015092086 0.010818254 0.015658838 0.002524492 0.000759108 0.017530592 -0.037652280 -0.040483990 -0.014346280 0.003946487 0.004157583 -0.013368988 0.008242580 0.007119495 0.000024437 -0.001855253 -0.001234966 0.009753929 -0.008087569 -0.006688848 -0.006602255 0.003775205 0.000718976 0.003186990 0.001951751 -0.005331946 -0.002076593 -0.010987018 -0.008191679 0.000366381 -0.001620445 0.002371515 0.000105890 0.003298793 0.001150879 -0.001678264 -0.001516822 0.002656351 -0.000009018 0.001649020 -0.001749666 0.006412482 0.000554003 0.003583851 -0.000742205 0.007423459 0.008024075 0.002795372 0.000891374 -0.000376109 -0.001279452 0.000316247 -0.000127715 -0.001950156 -0.005798877 -0.003427945 0.002114632 -0.001794177 -0.000175932 0.001353440 -0.003145209 -0.005201785 0.001204957 0.003903163 0.003021529 0.001782929 -0.002701772 -0.001629582 0.000708001 0.002792084 0.002130302 0.005566128 0.001802261 0.001031116 -0.002740805 -0.001463125 -0.002833496 -0.007285845 0.000499972 0.000504857 -0.006243724 -0.003420797 0.001952729 -0.002000804 0.005077783 0.001215521 0.003591199 0.005851513 -0.001741296 0.004453724 0.004854293 0.003162063 0.008036971 0.001875838 0.000974985 0.006221436 0.001056868 0.007048209 0.005797655 0.007432387 -0.001361157 0.050939953 0.012163785 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1264.38683685929 -1264.38681821777 0.000018641527 -1264.38682199706 -0.000003779297 -1264.38707575242 -0.000253755358 -1264.38708207267 -0.000006320249 -1264.38707805571 0.000004016959 -1264.38708243462 -0.000004378910 -1264.38708261349 -0.000000178874 -1264.38708261409 -0.000000000593 -1264.38708261441 -0.000000000318 -1264.38708261440 0.000000000009 -1264.38708261441 -0.000000000014 -1264.38708261 12 1.258338842460e+03 -8.115726165392e+03 3.011822257072e+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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0.788251 0.794537 0.803126 0.820181 0.833763 0.838518 0.856541 0.860700 0.864547 0.877636 0.885164 0.891785 0.893811 0.901345 0.921562 0.932563 0.950264 0.954391 0.973338 0.984858 0.997919 1.002703 1.014908 1.024455 1.028657 1.042616 1.043786 1.052508 1.060283 1.064641 1.077949 1.080503 1.086147 1.093786 1.102612 1.109866 1.120328 1.124423 1.149807 1.161219 1.163585 1.172408 1.178404 1.205561 1.214718 1.226723 1.240552 1.253718 1.257387 1.277244 1.309235 1.328817 1.356615 1.371160 1.396123 1.419800 1.459736 1.469002 1.502119 1.564752 1.687867 1.709980 1.732842 1.762476 1.786659 1.844984 22.298104 22.427867 22.494385 22.498327 22.509236 22.511890 22.518821 22.568812 22.579970 22.610615 22.648024 22.651680 22.667708 22.683632 22.719136 22.724069 22.733946 22.756850 22.788999 22.795256 22.851143 41.504466 41.520388 41.549962 41.554831 41.560152 41.600692 29.115981 29.115884 29.116553 29.116435 29.116739 29.116732 15.955250 15.956357 15.960032 15.958473 15.956169 15.958352 15.958339 15.956970 15.953626 15.953162 15.953072 15.954038 15.952439 15.952746 15.954384 15.956280 15.956185 15.953545 15.952669 15.955605 15.953115 2.484057 2.488157 2.537391 2.796488 2.497731 2.811417 1.492643 1.510646 1.546133 1.544522 1.568317 1.586687 1.654740 1.632827 1.617642 1.555997 1.648785 1.497636 1.503987 1.502217 1.606008 1.627513 1.647662 1.777595 1.563462 1.460622 1.540510 1.361813 1.250309 1.490569 1.328846 1.776509 1.329836 1.429048 1.169036 1.286314 1.799379 1.293599 1.512975 1.322344 1.478849 1.243494 1.333156 1.550305 1.389070 1.483609 1.305782 1.480847 1.476266 1.110859 1.315990 1.513021 1.432892 1.699549 1.483508 1.497271 1.448520 1.509878 2.081345 1.621832 1.685306 2.057421 2.231396 1.718547 1.740135 2.171360 2.389914 1.295415 2.332806 2.321990 1.455890 1.502097 1.633527 2.102805 2.132163 1.744645 1.446924 1.958274 1.912508 1.914440 1.779448 1.441550 1.292790 1.713785 1.178036 1.253201 1.334085 1.228664 1.334075 1.294295 1.450143 1.726601 1.377721 1.521122 1.299037 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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 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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 1.13232 0.85942 0.94034 0.93597 1.04975 1.30118 1.09654 0.25878 0.50084 0.37771 1.13239 0.85930 0.94424 0.90775 0.98800 1.22823 1.20107 0.19319 0.45764 0.41170 1.13253 0.85913 0.97768 0.85563 1.28478 1.02966 1.06265 0.39323 0.32440 0.28201 1.13243 0.85924 0.95450 0.89337 1.13777 1.06817 1.20216 0.32877 0.27046 0.41451 1.13253 0.85913 0.97728 0.85356 1.12532 1.19811 1.05230 0.36213 0.32613 0.33877 1.13233 0.85937 0.94486 0.90158 0.96862 1.19721 1.26338 0.14905 0.40468 0.44813 1.17435 0.81378 0.71843 0.58574 0.83121 0.86247 0.88886 -0.02512 -0.02470 -0.02958 1.17452 0.81366 0.73135 0.63077 0.87435 0.85102 0.75922 0.10667 0.01911 -0.00967 1.17426 0.81411 0.71640 0.67952 0.85640 0.93003 0.88321 0.07145 0.26545 0.14813 1.17434 0.81369 0.74728 0.47429 0.88714 0.88209 0.82969 -0.17507 0.00039 0.12534 1.17421 0.81413 0.71728 0.66895 0.88085 0.89023 0.91643 0.12670 0.15926 0.19433 1.17434 0.81366 0.74558 0.45813 0.91349 0.86299 0.81253 -0.10340 0.05771 0.17004 1.17423 0.81397 0.72402 0.69200 0.92978 0.85243 0.90955 0.21535 0.07259 0.16788 1.17422 0.81422 0.72128 0.73293 0.94160 0.89982 0.87113 0.24859 0.19151 0.15758 1.17469 0.81364 0.80187 0.30982 0.89480 0.74260 0.77718 0.06771 0.16615 0.08885 1.17433 0.81371 0.74771 0.49845 0.91874 0.87288 0.81753 -0.06821 -0.08040 0.07920 1.17434 0.81393 0.75014 0.56979 0.94935 0.86533 0.81126 0.06853 0.16574 0.20185 1.17432 0.81379 0.75292 0.45137 0.92231 0.87338 0.82155 -0.10192 -0.19108 0.03327 1.17435 0.81395 0.74704 0.58849 0.92861 0.87710 0.81564 0.15139 0.20213 0.22129 1.17466 0.81377 0.80607 0.26613 0.75901 0.91268 0.75228 0.09270 0.06186 0.12040 1.17427 0.81396 0.74161 0.58930 0.90347 0.90223 0.84107 0.09372 0.22990 0.25176 1.17438 0.81394 0.75019 0.57289 0.91783 0.88482 0.80973 0.07779 0.21451 0.23494 1.17446 0.81389 0.77315 0.33730 0.87339 0.83793 0.81658 -0.09359 0.01865 0.13017 1.17432 0.81406 0.74478 0.55344 0.94301 0.86755 0.82603 0.14450 0.10752 0.20800 1.17437 0.81430 0.75157 0.67651 0.66731 0.97880 0.97959 0.06422 0.19739 0.19359 1.17436 0.81431 0.75099 0.67366 0.95019 0.70275 0.97826 0.18298 0.06893 0.20570 1.17435 0.81432 0.74823 0.68604 0.70257 0.96587 0.96638 0.06743 0.21184 0.19950 0.51595 0.25269 0.51205 0.24386 0.51216 0.25692 0.51157 0.25114 0.50961 0.25102 0.50998 0.24011 0.51002 0.23402 0.50834 0.24430 0.51040 0.27553 0.51129 0.19202 0.47239 0.15842 0.51652 0.24437 0.51472 0.21764 0.51621 0.24492 0.51580 0.24226 0.50958 0.24487 0.51229 0.25140 0.50953 0.24170 0.50884 0.24906 0.51343 0.25504 0.51031 0.24757 0.51304 0.24185 0.51193 0.26785 0.51196 0.26809 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 -0.452857 -0.323509 -0.201691 -0.261388 -0.225264 -0.269201 0.204562 0.048996 -0.538955 0.240813 -0.542376 0.094925 -0.551816 -0.752883 0.162685 0.226047 -0.370271 0.450079 -0.519994 0.240441 -0.541297 -0.451007 0.318067 -0.383198 -0.497659 -0.502143 -0.536537 0.231360 0.244091 0.230918 0.237295 0.239367 0.249907 0.255957 0.247366 0.214078 0.296691 0.369188 0.239109 0.267642 0.238873 0.241938 0.245546 0.236309 0.248767 0.242097 0.231533 0.242127 0.245110 0.220218 0.219946 0.00000 6.91438608e-01 -1.56807606e-01 -1.10030076e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7575 -0.3986 -0.2797 1.8237 -117.5274 -156.1656 -163.7404 11.2101 -2.3773 -6.9763 28.2837 -10.3545 -17.9293 11.2101 -2.3773 -6.9763 104.3684 34.7178 -3.6833 47.8837 -33.6949 34.6737 9.5217 15.4996 -0.6774 39.3709 -7410.6787 -3138.1272 -1084.3688 4.9945 -214.8570 -5.5461 -115.8868 20.3536 1.0900 -2418.3826 -1936.0110 -695.1356 -79.0161 -1.3413 -48.4786 0 -1264.3870826 5.711E-9 2.055E-5 21.028255,-7.6982958,-13.3299593,8.3344611,-1.7674849,-5.1866912 C01 [X(C21H24O6)] 0.6914386 -0.1568076 -0.1100301 @ -0.000002623 0.000001648 -0.000021344 0.000039141 -0.000038098 -0.000033435 0.000027036 -0.000000504 0.000006759 -0.000038691 -0.000014605 0.000015910 -0.000042889 0.000034338 0.000027447 0.000006535 0.000000408 0.000001669 0.000052391 -0.000000487 0.000009045 -0.000020736 -0.000046721 0.000084745 0.000019754 -0.000002864 -0.000008020 0.000024678 -0.000031305 -0.000017518 -0.000005076 -0.000002955 -0.000001685 0.000001921 0.000009284 0.000001530 -0.000032770 0.000072658 -0.000054597 0.000010093 0.000011124 -0.000021198 -0.000098092 0.000025986 0.000017784 0.000006047 0.000010242 0.000005471 -0.000010625 0.000014840 0.000024673 0.000003418 -0.000007222 -0.000006655 -0.000000882 0.000000225 -0.000003779 0.000085560 -0.000035312 -0.000060474 -0.000002581 0.000002236 0.000001911 0.000001350 0.000006721 0.000006470 0.000007883 -0.000000814 0.000002145 -0.000002804 0.000000289 0.000001383 -0.000025750 -0.000013484 0.000002334 0.000003104 0.000000580 0.000006859 -0.000017155 0.000015240 0.000014463 0.000006335 0.000002216 -0.000008350 -0.000008123 0.000001762 0.000006360 0.000000620 -0.000001821 0.000002961 0.000005966 -0.000000718 0.000001162 0.000013941 -0.000011811 0.000005859 -0.000003445 -0.000003879 -0.000002748 -0.000001289 0.000005703 -0.000005190 -0.000007457 -0.000004146 0.000010973 -0.000005928 0.000001305 -0.000005386 0.000007135 -0.000005086 -0.000002650 0.000013049 -0.000004954 -0.000019076 -0.000001502 0.000001325 0.000005259 0.000000700 -0.000002451 0.000000664 -0.000003389 0.000002616 0.000004686 0.000010228 -0.000001464 0.000002204 0.000010128 0.000000919 -0.000006812 -0.000006170 -0.000001349 -0.000003682 -0.000002309 -0.000004224 -0.000003383 -0.000005633 0.000001115 -0.000003372 -0.000000018 0.000001759 -0.000002172 -0.000005267 -0.000003709 0.000002764 -0.000004063 -0.000000314 0.000002826 -0.000000392 0.000004600 0.000011979 -0.000001354 0.000011157 0.000003234 348.22109999999975 AuxInfo=1/0/N:14,27,26,25,22,19,24,17,11,9,21,13,18,23,12,16,10,20,15,7,8,5,3,1,6,4,2/CRV:5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:51OOO1OO1OCCCC3CC3CCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s8;s9;s10s11;s8;s7;s2s3s7;s12;s10;s16;s17s18;s4s5s13;s16;s18;s6s21;s22s23;s2;s4;s6;s9;s9;s11;s11;s13;s13;s14;s14;s14;s17;s1;s19;s21;s22;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000242697 EM64L-G09RevD.01 16-Jan-2018 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:14,27,26,25,22,19,24,17,11,9,21,13,18,23,12,16,10,20,15,7,8,5,3,1,6,4,2/CRV:5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:51OOO1OO1OCCCC3CC3CCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s8;s9;s10s11;s8;s7;s2s3s7;s12;s10;s16;s17s18;s4s5s13;s16;s18;s6s21;s22s23;s2;s4;s6;s9;s9;s11;s11;s13;s13;s14;s14;s14;s17;s1;s19;s21;s22;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30245.inp" -scrdir="/scratch/" chk=000242697-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 000242697 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| 0.000165 0.000031 0.034271 0.007457 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.375319e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2581.1778807454 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:14,27,26,25,22,19,24,17,11,9,21,13,18,23,12,16,10,20,15,7,8,5,3,1,6,4,2/CRV:5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:51OOO1OO1OCCCC3CC3CCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s8;s9;s10s11;s8;s7;s2s3s7;s12;s10;s16;s17s18;s4s5s13;s16;s18;s6s21;s22s23;s2;s4;s6;s9;s9;s11;s11;s13;s13;s14;s14;s14;s17;s1;s19;s21;s22;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3193833 0.1159382 0.0961730 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= 18649 LenP2D= 57579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.55D-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= 303 303 303 303 304 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1263.88737193908 -1263.79010395559 0.097267983491 -1264.17751820802 -0.387414252432 -1264.11696507896 0.060553129063 -1264.33383818374 -0.216873104788 -1264.38522000938 -0.051381825635 -1264.38614661327 -0.000926603888 -1264.38682366379 -0.000677050521 -1264.38688272172 -0.000059057930 -1264.38689084938 -0.000008127657 -1264.38707063268 -0.000179783302 -1264.38707955761 -0.000008924928 -1264.38707717313 0.000002384479 -1264.38708006666 -0.000002893538 -1264.38708012241 -0.000000055741 -1264.38708012435 -0.000000001944 -1264.38708012478 -0.000000000432 -1264.38708012476 0.000000000023 -1264.38708012478 -0.000000000024 -1264.38708012 19 1.258338817361e+03 -8.115725781979e+03 3.011822003748e+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= 730000000 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= 7.23D+02 1.23D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 2.06D+02 2.18D+00. 153 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 7.95D-01 7.29D-02. 153 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 2.86D-04 1.45D-03. 107 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 3.97D-08 1.73D-05. 10 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 4.91D-12 1.52D-07. 3 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 3.93D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 732 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.796 -5.978 229.284 -10.584 30.914 175.389 620.817 -34.748 428.812 -41.372 124.165 353.000 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11031.300S 2018-01-16T21:01:17.000+01:00 -18.82548 -18.79923 -18.79115 -18.77618 -18.75221 -18.74857 -10.03965 -10.02184 -9.97949 -9.96357 -9.96340 -9.95178 -9.94191 -9.94025 -9.91327 -9.91295 -9.91142 -9.90895 -9.90863 -9.90841 -9.90800 -9.90231 -9.90173 -9.89655 -9.89647 -9.89047 -9.89005 -1.02223 -0.99919 -0.96620 -0.94608 -0.92780 -0.92104 -0.79587 -0.77186 -0.74043 -0.71492 -0.70784 -0.68365 -0.67758 -0.66290 -0.65468 -0.64133 -0.62281 -0.60509 -0.58322 -0.56316 -0.55103 -0.53396 -0.52253 -0.50221 -0.48987 -0.48225 -0.46413 -0.45220 -0.44793 -0.44266 -0.43613 -0.43000 -0.42812 -0.41805 -0.41287 -0.41151 -0.40845 -0.39928 -0.39656 -0.39356 -0.38758 -0.38207 -0.37768 -0.37264 -0.36528 -0.36253 -0.35939 -0.35056 -0.34608 -0.34357 -0.33856 -0.33310 -0.33037 -0.32874 -0.31998 -0.31087 -0.30414 -0.29972 -0.29581 -0.28989 -0.28897 -0.27823 -0.27389 -0.26116 -0.25735 -0.24824 -0.24068 -0.23731 -0.22386 -0.21192 -0.20445 -0.17686 -0.06687 -0.06251 -0.04469 -0.02835 -0.00271 0.02062 0.04346 0.05097 0.05236 0.06996 0.07972 0.08113 0.08898 0.09531 0.09788 0.10831 0.11381 0.11999 0.12255 0.12824 0.13035 0.13585 0.13877 0.14280 0.14465 0.14658 0.15137 0.15460 0.15877 0.16510 0.16761 0.16932 0.17037 0.17281 0.17836 0.18113 0.18226 0.18532 0.18983 0.19454 0.19519 0.20877 0.21022 0.21881 0.22445 0.22901 0.23016 0.23229 0.23485 0.23748 0.24690 0.25239 0.25379 0.25852 0.26296 0.26955 0.27272 0.28287 0.28484 0.28720 0.29416 0.29594 0.30006 0.30635 0.31060 0.32028 0.32366 0.33447 0.33588 0.33873 0.34447 0.35562 0.36045 0.36757 0.37244 0.37463 0.37864 0.38368 0.38700 0.39253 0.39452 0.39704 0.40541 0.41265 0.41583 0.42158 0.42465 0.43706 0.43961 0.44278 0.45602 0.46054 0.46978 0.47700 0.48121 0.49377 0.49589 0.50549 0.51174 0.52332 0.52618 0.53208 0.53623 0.54689 0.54903 0.56750 0.57459 0.58092 0.58259 0.60096 0.61275 0.62333 0.63407 0.64568 0.65993 0.66394 0.67881 0.68749 0.69837 0.71226 0.72028 0.72996 0.74295 0.75968 0.77183 0.78117 0.78824 0.79454 0.80313 0.82018 0.83377 0.83851 0.85654 0.86070 0.86455 0.87764 0.88516 0.89178 0.89381 0.90134 0.92156 0.93255 0.95027 0.95439 0.97332 0.98486 0.99791 1.00269 1.01491 1.02445 1.02866 1.04261 1.04379 1.05251 1.06028 1.06464 1.07796 1.08050 1.08614 1.09378 1.10261 1.10987 1.12032 1.12442 1.14979 1.16121 1.16358 1.17240 1.17840 1.20555 1.21472 1.22671 1.24055 1.25370 1.25738 1.27724 1.30924 1.32881 1.35661 1.37115 1.39612 1.41980 1.45972 1.46900 1.50211 1.56474 1.68788 1.70998 1.73283 1.76250 1.78666 1.84497 22.29810 22.42787 22.49438 22.49833 22.50924 22.51189 22.51882 22.56881 22.57997 22.61061 22.64802 22.65168 22.66771 22.68363 22.71914 22.72407 22.73394 22.75685 22.78900 22.79525 22.85114 41.50447 41.52038 41.54997 41.55483 41.56015 41.60069 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 -0.452815 -0.323554 -0.201737 -0.261379 -0.225246 -0.269193 0.204470 0.048908 -0.538818 0.240816 -0.542423 0.094935 -0.551756 -0.752835 0.162821 0.226078 -0.370306 0.450046 -0.520003 0.240386 -0.541299 -0.450969 0.318060 -0.383178 -0.497645 -0.502161 -0.536534 0.231334 0.244071 0.230911 0.237296 0.239349 0.249899 0.255960 0.247352 0.214068 0.296700 0.369185 0.239120 0.267646 0.238862 0.241926 0.245538 0.236305 0.248768 0.242100 0.231539 0.242133 0.245112 0.220215 0.219944 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 -0.083630 -0.323554 -0.201737 -0.261379 -0.225246 -0.269193 0.204470 0.048908 -0.063413 0.240816 -0.074216 0.094935 -0.062508 -0.035455 0.162821 0.226078 -0.073605 0.450046 -0.280883 0.240386 -0.273653 -0.212108 0.318060 -0.141251 0.232966 0.213611 0.148736 0.00000 6.89580928e-01 -1.69684772e-01 -1.02070006e-01 3.65796446e+02 -5.97835663e+00 2.29284232e+02 -1.05844816e+01 3.09138379e+01 1.75389228e+02 -8.4629 -2.2679 -0.0007 -0.0006 0.0006 8.8743 22.7103 34.5267 45.1004 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6851 34.5231 45.0730 49.9589 52.3342 76.0787 84.1432 86.6002 95.3881 105.6585 112.9343 121.9059 149.6360 158.9591 162.5395 178.0210 201.9018 210.1271 222.8014 235.5875 238.8386 248.6699 265.1888 279.7320 295.3337 305.7491 315.1669 328.0715 345.0730 371.8091 395.1134 397.3950 404.1921 433.6357 452.8908 464.1560 486.7486 509.8823 525.7847 537.0499 553.8628 571.5206 599.7688 628.5562 655.4116 667.4256 681.2740 698.2689 715.1194 720.5881 745.2159 774.8432 780.1147 798.3105 802.3788 842.2459 844.8462 855.4096 872.0919 882.5529 902.6824 925.0953 948.6320 951.0636 964.0903 967.9618 983.6468 989.5096 1009.1800 1013.9027 1017.5694 1042.8104 1065.2104 1093.7834 1102.3783 1110.4177 1112.8265 1112.9124 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