Gaussian 09 GINC-KIMIK2023 CBGUSER 000052852 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 358.2249219999998 0 1 AuxInfo=1/0/N:21,22,16,17,18,11,14,15,10,12,13,19,20,9,8,5,6,7,4,3,1,2/E:(1,2)(4,5)(7,8)(10,11)(12,13)(16,17)(21,22)/CRV:15.1,20.4/rA:52SSP4POOOO1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s4;s3;s3s7;s9;s10;s5;s6;s12;s13;s11;s14;s15;s1;s2s19;s17;s18;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27130.inp" -scrdir="/scratch/" chk=000052852.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 000052852 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 32 32 31 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 5 6 7 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 22 4 19 4 20 5 6 8 9 7 12 13 9 10 23 11 24 25 16 26 27 14 28 29 15 30 31 17 32 33 18 34 35 36 37 38 21 39 40 22 41 42 20 43 44 45 46 47 48 49 50 51 52 2.1103 1.8194 2.109 1.8183 1.6191 1.6201 1.5026 1.8037 1.6183 1.417 1.4165 1.432 1.5353 1.0964 1.5281 1.094 1.0971 1.5204 1.0968 1.0949 1.5221 1.0954 1.0928 1.5221 1.0945 1.0922 1.526 1.0964 1.0975 1.5262 1.0972 1.0972 1.0945 1.0946 1.094 1.5202 1.0962 1.0963 1.5202 1.0962 1.0963 1.5211 1.0958 1.0943 1.0959 1.0941 1.0947 1.0946 1.0948 1.0947 1.0944 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 4 4 5 5 5 6 6 8 1 1 2 3 3 4 3 3 3 7 7 10 9 9 9 11 11 24 10 10 10 16 16 26 5 5 5 14 14 28 6 6 6 15 15 30 12 12 12 17 17 32 13 13 13 18 18 34 11 11 11 36 36 37 14 14 14 21 21 39 15 15 15 22 22 41 1 1 1 20 20 43 2 2 2 19 19 45 17 17 17 47 47 48 18 18 18 50 50 51 1 2 3 3 3 3 3 3 4 4 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 6 8 9 8 9 9 2 7 7 12 13 9 7 10 23 10 23 23 11 24 25 24 25 25 16 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 17 32 33 32 33 33 18 34 35 34 35 35 36 37 38 37 38 38 21 39 40 39 40 40 22 41 42 41 42 42 20 43 44 43 44 44 19 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 102.8696 101.9981 104.0917 114.5161 104.3561 113.6586 105.7175 113.4782 94.6059 97.8633 97.9616 118.5671 121.1662 117.8561 102.4574 113.9405 108.413 108.6664 110.6356 112.2986 115.5998 110.2345 109.7593 107.9036 108.03 104.7305 113.6233 108.3047 110.3352 108.2934 109.6476 106.3489 108.8541 108.6146 109.8671 109.9211 111.5004 108.0379 108.8502 110.138 109.9795 109.7086 109.5456 108.6084 111.6723 109.7956 109.0499 110.4817 110.0808 105.5718 111.6691 109.4272 109.211 110.2802 110.2181 105.8628 111.0444 110.1088 111.3887 108.0525 108.4381 107.6828 111.496 109.8257 109.8952 109.2358 109.0621 107.224 111.4973 109.8447 109.88 109.2536 109.0544 107.2082 109.3558 108.926 109.1744 111.0536 110.5792 107.7063 108.6503 109.142 109.3726 111.1532 110.6777 107.8176 111.0171 110.266 110.963 108.0916 108.3131 108.0848 111.0045 110.2616 110.9881 108.0784 108.312 108.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 4 4 4 20 20 4 4 4 6 8 9 5 8 9 5 5 5 6 6 6 8 8 8 1 2 3 3 3 3 3 3 4 4 4 3 3 3 7 7 7 23 23 23 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 13 13 13 34 34 34 35 35 35 14 14 14 39 39 39 40 40 40 15 15 15 41 41 41 42 42 42 1 1 1 43 43 43 44 44 44 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 4 4 19 19 19 4 4 20 20 20 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 7 7 12 12 12 13 13 13 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 2 7 20 43 44 1 7 19 45 46 12 12 12 13 13 13 7 10 23 7 10 23 7 10 23 9 9 14 28 29 15 30 31 3 10 23 11 24 25 11 24 25 11 24 25 16 26 27 16 26 27 16 26 27 36 37 38 36 37 38 36 37 38 17 32 33 17 32 33 17 32 33 18 34 35 18 34 35 18 34 35 21 39 40 21 39 40 21 39 40 22 41 42 22 41 42 22 41 42 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 2 45 46 2 45 46 2 45 46 7.9763 106.6845 -36.4883 85.0437 -157.5926 16.1649 -82.4537 -42.5039 78.8488 -163.4162 -169.3526 -44.6568 80.004 -49.6425 -174.8863 60.004 37.5048 154.6798 -79.4919 -71.953 45.2221 171.0504 162.8256 -79.9993 45.829 104.1925 -160.0011 179.9947 60.3291 -57.6484 159.9982 39.6838 -79.9833 -159.1114 80.0063 -43.7168 63.5207 -59.1566 -174.0142 177.0436 54.3662 -60.4913 -60.2319 177.0907 62.2332 63.5336 -176.0992 -60.0721 -172.5618 -52.1946 63.8324 -59.8456 60.5216 176.5486 55.4048 175.0386 -65.5689 -64.9688 54.6651 174.0575 179.3843 -60.9819 58.4105 -179.3565 57.7414 -57.4802 -60.5062 176.5918 61.3701 59.2789 -63.6232 -178.8448 -179.3561 58.2581 -57.1983 -58.7769 178.8373 63.3809 60.3571 -62.0287 -177.4851 178.2324 -60.5438 57.1805 -59.2573 61.9665 179.6908 56.9523 178.1761 -64.0996 178.233 -60.507 57.2003 -59.8715 61.3885 179.0959 56.6557 177.9157 -64.377 -60.3321 179.9002 60.1759 178.1012 58.3335 -61.3908 61.2045 -58.5632 -178.2875 -60.3425 179.9173 60.1725 178.0541 58.3139 -61.4309 61.1706 -58.5696 -178.3144 52.2814 -67.8301 172.3864 -67.9566 171.9319 52.1484 172.5295 52.4179 -67.3655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 312 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 52 52 52 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= 21736 NPrTT= 102926 LenC2= 18401 LenP2D= 52213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 2.82D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00206 0.00214 0.00378 0.00389 0.00418 0.00444 0.00467 0.00495 0.00500 0.00537 0.00597 0.00697 0.00786 0.01358 0.01727 0.02150 0.03427 0.03498 0.03563 0.03654 0.03682 0.03723 0.03759 0.04512 0.04788 0.04871 0.04880 0.04900 0.04907 0.04921 0.05008 0.05236 0.05353 0.05461 0.05550 0.05566 0.05569 0.05600 0.05624 0.05630 0.05642 0.05695 0.05759 0.06126 0.06323 0.07663 0.08226 0.08246 0.08277 0.08342 0.08353 0.08638 0.08786 0.09880 0.10136 0.11219 0.11426 0.11632 0.12144 0.12170 0.12242 0.12318 0.12400 0.12532 0.12550 0.12948 0.13812 0.13943 0.14308 0.15129 0.15770 0.15976 0.15992 0.16000 0.16009 0.16020 0.16034 0.16051 0.16077 0.16924 0.17617 0.18220 0.19200 0.19737 0.20686 0.21217 0.21500 0.21860 0.21964 0.22075 0.22444 0.22730 0.23459 0.24214 0.24346 0.24808 0.24858 0.25962 0.27077 0.27561 0.28123 0.29601 0.29819 0.30018 0.30225 0.30363 0.30467 0.30845 0.30931 0.31529 0.32191 0.33719 0.34000 0.34013 0.34049 0.34060 0.34073 0.34090 0.34108 0.34120 0.34139 0.34166 0.34185 0.34223 0.34242 0.34268 0.34277 0.34280 0.34293 0.34294 0.34305 0.34312 0.34315 0.34349 0.34378 0.34415 0.34472 0.34532 0.34633 0.34936 0.35803 0.37148 0.40054 0.43323 0.45089 0.45947 0.46766 0.50099 0.71383 RFO step: Lambda=-1.90022514D-07. 1 2 3 0.00136741 0.00000112 0.00000000 0.00000045 0.00000006 0.00000006 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 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 4.41614 3.61653 4.32929 3.59818 3.31496 3.27230 3.01056 3.60501 3.40955 2.82592 2.82580 2.76539 2.90779 2.09579 2.93074 2.09147 2.09736 2.92060 2.09211 2.09024 2.89990 2.09224 2.08702 2.89021 2.09086 2.08724 2.92497 2.09412 2.09316 2.92542 2.09192 2.09254 2.09178 2.08782 2.08914 2.91774 2.09631 2.09489 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1.95018 1.90897 1.90633 1.91532 1.90886 1.87252 1.94981 1.90205 1.90647 1.91746 1.92100 1.86500 1.94226 1.92941 1.95620 1.88171 1.88225 1.86869 1.95989 1.91337 1.90737 1.91175 1.90935 1.85938 1.96080 1.90989 1.91192 1.91090 1.91186 1.85549 1.96125 1.86120 1.82575 1.95328 1.93028 1.92699 1.92483 1.88597 1.82885 1.96007 1.93399 1.92506 1.93509 1.94283 1.93865 1.88202 1.88042 1.88229 1.93759 1.94381 1.93631 1.88255 1.87847 1.88251 -0.14932 1.54368 -0.45000 1.69629 -2.54486 0.55463 -1.21591 -0.99819 1.15029 -3.08025 -1.64877 0.47870 2.68285 -0.68657 -2.84688 1.18692 1.02462 -3.14042 -1.00246 -0.91590 1.20224 -2.94299 -3.09718 -0.97904 1.15892 0.73622 2.40555 1.41693 -0.73120 -2.76274 2.71779 0.60318 -1.45766 -2.59985 1.56355 -0.63300 1.22735 -0.93563 -2.94265 -3.01714 1.10306 -0.90396 -0.84038 -3.00337 1.27279 1.15007 -3.02373 -1.00514 -2.98198 -0.87260 1.14599 -0.93804 1.17134 -3.09325 0.97891 3.06942 -1.13050 -1.11509 0.97543 3.05869 3.13298 -1.05969 1.02357 3.09005 0.96577 -1.07880 -1.06721 3.09170 1.04713 1.06913 -1.05514 -3.09972 3.09914 0.97714 -1.05456 -1.09456 3.06663 1.03492 1.03512 -1.08689 -3.11859 3.13286 -1.02103 1.01082 -1.02972 1.09958 3.13143 1.01999 -3.13390 -1.10205 -3.14152 -1.01515 1.01263 -1.02845 1.09792 3.12571 1.02057 -3.13625 -1.10847 -1.04949 3.13862 1.04080 3.10349 1.00841 -1.08941 1.07143 -1.02365 -3.12147 -1.04686 3.13824 1.04108 3.11053 1.01245 -1.08472 1.08221 -1.01588 -3.11304 1.02313 -1.08148 3.04012 -1.07051 3.10807 0.94648 3.05625 0.95164 -1.20994 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000018 0.005441 0.001368 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.016301e-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 1 1 2 2 3 3 3 3 4 5 6 7 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 22 4 19 4 20 5 6 8 9 7 12 13 9 10 23 11 24 25 16 26 27 14 28 29 15 30 31 17 32 33 18 34 35 36 37 38 21 39 40 22 41 42 20 43 44 45 46 47 48 49 50 51 52 2.3369 1.9138 2.291 1.9041 1.7542 1.7316 1.5931 1.9077 1.8043 1.4954 1.4953 1.4634 1.5387 1.109 1.5509 1.1068 1.1099 1.5455 1.1071 1.1061 1.5346 1.1072 1.1044 1.5294 1.1064 1.1045 1.5478 1.1082 1.1077 1.5481 1.107 1.1073 1.1069 1.1048 1.1055 1.544 1.1093 1.1086 1.544 1.1088 1.1091 1.5259 1.1014 1.1044 1.1036 1.1054 1.1058 1.1052 1.1063 1.1062 1.1054 1.1061 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 4 4 5 5 5 6 6 8 1 1 2 3 3 4 3 3 3 7 7 10 9 9 9 11 11 24 10 10 10 16 16 26 5 5 5 14 14 28 6 6 6 15 15 30 12 12 12 17 17 32 13 13 13 18 18 34 11 11 11 36 36 37 14 14 14 21 21 39 15 15 15 22 22 41 1 1 1 20 20 43 2 2 2 19 19 45 17 17 17 47 47 48 18 18 18 50 50 51 1 2 3 3 3 3 3 3 4 4 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 6 8 9 8 9 9 2 7 7 12 13 9 7 10 23 10 23 23 11 24 25 24 25 25 16 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 17 32 33 32 33 33 18 34 35 34 35 35 36 37 38 37 38 38 21 39 40 39 40 40 22 41 42 41 42 42 20 43 44 43 44 44 19 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 98.0266 93.6081 106.4304 113.57 100.9101 110.5957 107.2124 117.2002 94.3721 100.888 96.013 116.1328 122.4943 122.519 104.2383 112.1292 105.3936 111.9889 110.2776 112.3294 114.5288 108.9483 106.7095 110.2102 109.2948 106.821 113.8476 107.4641 109.6889 109.034 109.8095 106.7268 112.1457 108.7347 103.6387 110.9626 111.6025 109.4781 106.6781 109.55 108.1999 111.7908 112.0612 108.474 111.7371 109.3758 109.225 109.7341 109.3682 107.2946 111.723 108.9649 109.2373 109.8657 110.0619 106.8586 111.2831 110.5451 112.0844 107.8146 107.8453 107.0673 112.2963 109.6231 109.2851 109.5332 109.3993 106.5363 112.3445 109.4257 109.5468 109.4848 109.5433 106.3141 112.3613 106.6447 104.6122 111.9143 110.5968 110.4093 110.2904 108.0678 104.787 112.287 110.8125 110.2964 110.8727 111.3139 111.0738 107.8343 107.7419 107.8484 111.0154 111.3723 110.941 107.8637 107.6294 107.8586 -DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 4 4 4 20 20 4 4 4 6 8 9 5 8 9 5 5 5 6 6 6 8 8 8 1 2 3 3 3 3 3 3 4 4 4 3 3 3 7 7 7 23 23 23 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 13 13 13 34 34 34 35 35 35 14 14 14 39 39 39 40 40 40 15 15 15 41 41 41 42 42 42 1 1 1 43 43 43 44 44 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 4 4 19 19 19 4 4 20 20 20 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 7 7 12 12 12 13 13 13 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 2 7 20 43 44 1 7 19 45 46 12 12 12 13 13 13 7 10 23 7 10 23 7 10 23 9 9 14 28 29 15 30 31 3 10 23 11 24 25 11 24 25 11 24 25 16 26 27 16 26 27 16 26 27 36 37 38 36 37 38 36 37 38 17 32 33 17 32 33 17 32 33 18 34 35 18 34 35 18 34 35 21 39 40 21 39 40 21 39 40 22 41 42 22 41 42 22 41 42 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 2 45 46 2 45 46 2 45 -8.52 88.4697 -25.8198 97.1504 -145.8436 31.752 -69.6998 -57.1907 65.8969 -176.4911 -94.5492 27.374 153.6714 -39.2398 -163.0315 68.0937 58.7304 -179.9239 -57.4195 -52.4481 68.8976 -168.5979 -177.4263 -56.0806 66.4239 42.2132 137.8557 81.1696 -41.9164 -158.3149 155.6526 34.4801 -83.6008 -149.0144 89.5468 -36.3267 70.363 -53.5654 -168.5587 -172.858 63.2135 -51.7798 -48.1142 -172.0427 72.964 65.9239 -173.2206 -57.5607 -170.8234 -49.968 65.6919 -53.72 67.1355 -177.2046 56.1099 175.8869 -64.7521 -63.8637 55.9133 175.2743 179.529 -60.694 58.6671 177.0248 55.32 -61.8341 -61.154 177.1412 59.9871 61.2415 -60.4633 -177.6174 177.4903 55.9094 -60.4956 -62.7753 175.6438 59.2389 59.2463 -62.3346 -178.7395 179.4966 -58.5079 57.9084 -59.0055 62.99 179.4063 58.4386 -179.5659 -63.1496 -180.0426 -58.2154 57.9703 -58.9835 62.8437 179.0294 58.4185 -179.7543 -63.5686 -60.1691 179.7901 59.5961 177.7844 57.7435 -62.4505 61.3539 -58.6869 -178.8809 -60.0164 179.7704 59.6139 178.19 57.9768 -62.1797 61.9727 -58.2405 -178.3971 58.6516 -61.9385 174.2235 -61.3049 178.105 54.267 175.14 54.55 -DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.2249219999998 AuxInfo=1/0/N:21,22,16,17,18,11,14,15,10,12,13,19,20,9,8,5,6,7,4,3,1,2/E:(1,2)(4,5)(7,8)(10,11)(12,13)(16,17)(21,22)/CRV:15.1,20.4/rA:52SSP4POOOO1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s4;s3;s3s7;s9;s10;s5;s6;s12;s13;s11;s14;s15;s1;s2s19;s17;s18;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1853422 0.1468661 0.1400176 -18.78106 -18.77633 -18.71511 -9.97632 -9.95533 -9.95358 -9.94487 -9.93908 -9.90728 -9.88973 -9.88851 -9.88830 -9.88780 -9.88290 -9.88002 -9.87593 -9.87443 -7.70701 -7.70107 -6.46063 -6.40765 -5.73026 -5.72440 -5.72424 -5.71856 -5.71579 -5.70979 -4.67704 -4.67691 -4.67371 -4.62487 -4.62406 -4.61695 -1.01616 -0.99552 -0.96248 -0.89553 -0.81174 -0.74745 -0.73029 -0.72527 -0.70955 -0.70345 -0.67563 -0.65887 -0.65676 -0.61458 -0.58930 -0.57398 -0.56491 -0.54299 -0.53434 -0.52612 -0.52251 -0.51281 -0.48104 -0.46586 -0.46142 -0.44944 -0.44139 -0.43616 -0.43305 -0.42293 -0.40528 -0.39441 -0.39406 -0.39251 -0.39036 -0.38595 -0.37708 -0.37047 -0.36551 -0.35356 -0.35323 -0.34951 -0.33991 -0.32471 -0.32269 -0.32155 -0.31661 -0.31174 -0.30744 -0.29931 -0.29698 -0.29395 -0.29202 -0.28860 -0.28520 -0.28379 -0.28131 -0.27892 -0.27000 -0.25058 -0.24686 -0.24249 -0.23818 -0.23358 -0.21707 -0.21507 -0.06387 -0.04580 -0.00419 -0.00182 0.02548 0.03027 0.04134 0.06336 0.07478 0.07903 0.08513 0.09302 0.09409 0.09878 0.10327 0.11104 0.11415 0.11827 0.12110 0.12899 0.13059 0.13982 0.14039 0.14340 0.14719 0.15253 0.15843 0.15901 0.16502 0.16779 0.17034 0.17241 0.17639 0.17892 0.18125 0.18309 0.18378 0.18692 0.19193 0.19508 0.19913 0.20387 0.20655 0.20903 0.21900 0.22513 0.22962 0.23613 0.23952 0.24529 0.25038 0.25316 0.25520 0.26087 0.26253 0.26989 0.27297 0.27723 0.27968 0.28425 0.28632 0.29144 0.29389 0.29765 0.30459 0.30674 0.31377 0.31795 0.31988 0.33184 0.34203 0.34625 0.35164 0.36182 0.36563 0.37072 0.37576 0.38907 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -2.5185 -3.3617 3.5838 5.5215 -156.0116 -162.1113 -177.4362 5.1786 4.2189 5.2785 9.1748 3.0750 -12.2498 5.1786 4.2189 5.2785 57.9594 -24.5180 -140.7145 12.4679 -16.3698 -31.1391 -11.9260 -31.0833 -11.5706 37.7436 -6057.1254 -4115.3597 -3848.7673 77.2145 153.7763 76.2777 43.1490 146.6063 97.2416 -1670.7873 -1594.1305 -1341.7090 -52.0470 30.0026 42.4399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.2249219999998 AuxInfo=1/0/N:21,22,16,17,18,11,14,15,10,12,13,9,8,5,6,7,4,3;19,20,1,2/E:(1,2)(4,5)(7,8)(10,11)(14,15);(1,2)(3,4)/CRV:13.1,17.1,18.4;3.1,4.1/rA:52S1S1P4P1OOOO1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s3;s3s7;s9;s10;s5;s6;s12;s13;s11;s14;s15;s1;s2s19;s17;s18;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1996169 0.1304271 0.1221806 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= 294 294 294 295 296 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 21736 NPrTT= 102926 LenC2= 18162 LenP2D= 51463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 3.54D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 291 291 292 292 292 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -2328.73343879831 -2327.56001920803 1.173419590274 -2328.73511384098 -1.175094632948 -2326.86744738703 1.867666453950 -2329.47085782029 -2.603410433260 -2329.49143341833 -0.020575598039 -2329.49544317556 -0.004009757226 -2329.49740795745 -0.001964781895 -2329.49749109779 -0.000083140341 -2329.49755432531 -0.000063227517 -2329.49755667888 -0.000002353574 -2329.49792374995 -0.000367071065 -2329.49792621078 -0.000002460831 -2329.49792573968 0.000000471100 -2329.49792638301 -0.000000643327 -2329.49792639234 -0.000000009329 -2329.49792639332 -0.000000000989 -2329.49792639339 -0.000000000070 -2329.49792639352 -0.000000000122 -2329.49792639 19 2.323709676699e+03 -1.113282500034e+04 3.663429702044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 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. -9.90847542e-01 -1.32259605e+00 1.40996885e+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 16 16 15 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.067791690 0.024911076 -0.025654037 0.037557803 -0.041586792 0.043613800 0.006810264 0.005443696 0.024086551 0.002295504 0.045357738 0.077781167 -0.011482389 -0.051607802 -0.004399218 0.033654867 -0.003321645 -0.018937303 0.030298481 -0.020976458 -0.055561900 0.005042388 0.069637830 -0.059131348 0.016962866 0.014815218 0.020511269 0.006292099 0.006529794 -0.001371555 0.002725680 0.001277749 -0.001912909 -0.026592270 0.002050865 -0.011979903 0.010385580 -0.035474047 0.009270031 0.004548895 0.002127352 0.000622618 -0.001835332 0.004445832 -0.001840088 -0.001902879 0.004064650 -0.001612570 0.001392681 -0.000841167 0.000583345 0.000371351 0.001843077 -0.000975201 -0.004065033 -0.020783603 0.008919842 -0.016547996 -0.009234065 -0.015935188 -0.005595544 -0.000099999 -0.001024943 0.002194307 -0.005137995 0.001292710 -0.003092468 0.008167731 0.000102502 0.001010481 -0.009046566 -0.003512669 -0.006818648 0.001501120 0.007157482 0.006584394 -0.001117594 0.003198948 0.000914259 -0.001310515 -0.007227000 -0.001642358 0.006091079 -0.006854522 -0.006605540 0.004918248 0.008948992 -0.006986842 -0.003431049 0.002297040 0.000374864 0.001137017 0.009716172 -0.000003230 -0.001836386 0.007560234 0.002664779 -0.002220162 -0.006289656 0.006075671 0.003310033 0.000831525 -0.002759789 -0.001477296 -0.005965483 -0.002058723 0.002251859 0.007611473 0.001541240 0.006078476 -0.002388745 -0.006004171 0.001079570 -0.004055345 -0.001426095 0.005603006 0.005537104 0.000647648 0.005722037 -0.005448963 0.000584036 0.001543221 0.007954733 -0.007662036 -0.002588698 0.001573694 0.000017433 0.000226315 0.005258365 -0.004012279 0.000922979 -0.006526973 0.000159983 0.001010799 -0.005640629 0.002772249 -0.003450125 0.006739560 0.001216720 -0.004855400 -0.005224835 -0.007540401 0.000249487 -0.001355756 -0.000804413 -0.005202008 0.005354292 -0.000904752 -0.001781895 -0.006877740 0.002278041 -0.007192929 0.002275256 0.006760315 0.002256345 -0.001094229 0.077781167 0.016673236 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2329.59078098624 -2329.59079804193 -0.000017055681 -2329.59079667207 0.000001369855 -2329.59079842617 -0.000001754102 -2329.59079844717 -0.000000020998 -2329.59079846626 -0.000000019087 -2329.59079846704 -0.000000000786 -2329.59079846718 -0.000000000142 -2329.59079846727 -0.000000000081 -2329.59079847 9 2.320846776978e+03 -1.092657024100e+04 3.562648690169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.102294 -88.099872 -76.481742 -76.436670 -18.796880 -18.788762 -18.778825 -18.735389 -9.982617 -9.953150 -9.952175 -9.946148 -9.942709 -9.908528 -9.899259 -9.896851 -9.894817 -9.891145 -9.890470 -9.885560 -9.882432 -9.880770 -7.702595 -7.699975 -6.452796 -6.407972 -5.725561 -5.723059 -5.721674 -5.718753 -5.711982 -5.709635 -4.670080 -4.669205 -4.667059 -4.625683 -4.624910 -4.619819 -0.956843 -0.939472 -0.916834 -0.867768 -0.767389 -0.730160 -0.723144 -0.717836 -0.681565 -0.673078 -0.657160 -0.650761 -0.642347 -0.603699 -0.576726 -0.567262 -0.544446 -0.532945 -0.531117 -0.524554 -0.519207 -0.502154 -0.460229 -0.444789 -0.439954 -0.433889 -0.428905 -0.423478 -0.415363 -0.402162 -0.394548 -0.393049 -0.385983 -0.380742 -0.379239 -0.374725 -0.369647 -0.358031 -0.349913 -0.348123 -0.344165 -0.338679 -0.331779 -0.324740 -0.323125 -0.316270 -0.313459 -0.306886 -0.302259 -0.299569 -0.297514 -0.293918 -0.291455 -0.289586 -0.287663 -0.284093 -0.281280 -0.278362 -0.271175 -0.248120 -0.241448 -0.234712 -0.232862 -0.230043 -0.218182 -0.214386 -0.090395 -0.081616 -0.058622 -0.034892 -0.017830 0.006561 0.008308 0.035636 0.059141 0.067953 0.078330 0.084379 0.088663 0.094106 0.095039 0.095836 0.103346 0.111990 0.116444 0.124590 0.130535 0.132106 0.136475 0.140442 0.141360 0.147607 0.149635 0.154536 0.158262 0.162597 0.166686 0.167333 0.168434 0.173108 0.175490 0.177480 0.178138 0.181434 0.185844 0.189522 0.192872 0.194539 0.194920 0.196317 0.205112 0.212467 0.225608 0.228491 0.229189 0.233732 0.243261 0.245386 0.253077 0.258475 0.264512 0.270782 0.271593 0.275727 0.277365 0.283595 0.285392 0.287011 0.289599 0.294508 0.303844 0.306240 0.310776 0.313913 0.318637 0.327364 0.331727 0.342501 0.352698 0.357873 0.360898 0.365680 0.370241 0.387986 0.391190 0.401888 0.405011 0.416564 0.418433 0.424653 0.432519 0.444505 0.451149 0.454491 0.455136 0.467578 0.473925 0.481671 0.487581 0.497275 0.499694 0.511895 0.527939 0.536412 0.548194 0.559396 0.572674 0.584438 0.590581 0.608488 0.628478 0.648945 0.672929 0.678597 0.693878 0.718459 0.746669 0.755726 0.767804 0.779343 0.800494 0.806237 0.826281 0.848225 0.865201 0.875545 0.894916 0.902221 0.914398 0.918790 0.933639 0.938782 0.953492 0.957975 0.968971 0.978524 0.989662 0.996607 1.010134 1.011437 1.027983 1.035995 1.040153 1.047962 1.059379 1.065619 1.071969 1.079836 1.083127 1.085336 1.090317 1.099658 1.103374 1.107229 1.125876 1.136264 1.141934 1.154937 1.168554 1.180828 1.195423 1.204339 1.207754 1.225322 1.235706 1.272956 1.295347 1.312094 1.339672 1.364571 1.408483 1.427483 1.591509 1.624866 1.659446 1.772274 4.584601 4.629365 4.677400 4.696872 4.772308 4.845428 5.114957 5.121491 5.133676 5.152552 5.157604 5.195418 6.289237 6.325158 7.341056 7.361699 22.467726 22.476977 22.482295 22.489768 22.568408 22.578083 22.581825 22.605073 22.634632 22.639579 22.642554 22.661166 22.665994 22.672891 41.470164 41.489927 41.509007 41.561789 166.649508 166.697042 191.566957 191.587684 121.096230 121.096287 106.132683 106.131013 29.118489 29.118272 29.117667 29.118765 15.958164 15.959496 15.957826 15.956883 15.959332 15.957208 15.959016 15.957331 15.959227 15.958621 15.957195 15.957766 15.957793 15.957861 18.393539 18.393852 15.606528 15.606032 17.454706 17.454762 17.460303 17.461168 17.473991 17.473677 14.672553 14.670268 14.674289 14.671753 14.672426 14.679826 2.447584 2.586185 2.655610 2.813811 1.619042 1.494725 1.398457 1.403401 2.075318 1.730508 1.645082 1.536373 1.786237 1.627820 1.669326 1.578881 1.696412 1.936429 1.646802 1.362533 1.251422 1.666237 1.403148 1.434249 1.439131 1.381193 1.055177 1.013281 1.191218 1.176659 1.333180 1.239809 1.159991 1.102058 1.185034 1.295549 1.318471 1.582826 1.225964 1.406121 1.423999 1.428393 1.652309 1.366705 1.540861 1.422211 1.404531 1.502520 1.684602 1.298848 1.300739 1.229926 1.299018 1.668436 1.226331 1.419547 1.165213 1.973847 1.894851 2.142324 2.142184 2.217870 2.212164 1.903968 2.146615 2.021327 2.158477 2.330294 2.395702 3.101642 2.183907 2.462553 2.026163 2.159444 2.294162 1.582527 1.345488 1.330496 1.138615 1.209950 1.236616 1.329844 1.163942 1.335845 1.279151 1.147176 1.257633 1.265884 1.374299 1.156835 1.513782 1.514281 1.259551 1.174268 1.247060 1.185374 1.290313 1.310493 1.311742 1.150422 1.066724 1.331398 1.028630 1.102705 1.346872 1.294324 1.213907 1.230786 1.241336 1.177868 1.310733 1.215175 1.550111 1.733710 1.313680 1.407331 1.549024 1.535570 1.498670 1.444510 1.353610 1.395542 1.304899 1.242994 1.431894 1.375478 1.431368 1.657004 1.400470 1.436513 1.591881 1.312750 1.553247 1.374185 1.440081 1.624948 1.603929 1.823942 1.827371 1.616921 1.768029 1.952354 1.581083 2.111122 1.753369 2.295970 2.399775 2.328084 2.375842 2.226717 2.287471 2.359765 2.322592 2.084996 2.020207 2.291327 2.453380 2.372482 2.114640 2.336999 2.047767 2.212508 2.282016 2.305845 2.219722 2.383061 2.275964 2.492471 2.668469 2.536438 2.613338 2.524184 2.321562 2.402976 2.471118 2.809521 2.607143 2.635535 2.736974 2.756947 2.745839 2.658037 2.723272 2.954497 3.016972 3.031529 2.947060 2.980888 2.959532 2.895911 3.006809 3.006229 3.098977 3.047874 3.053049 3.023638 2.976429 3.066431 2.893618 3.021260 2.697492 2.662918 2.839149 2.931804 2.799205 2.908284 2.901374 2.606733 2.704052 2.666026 2.767566 2.621186 2.653579 2.736759 2.665140 2.791869 2.710465 2.768761 2.667959 2.658228 2.666739 2.772968 2.910138 2.806003 2.794232 2.813904 2.857722 2.989851 2.969989 2.811256 3.092094 2.851533 4.705972 4.987190 5.002162 5.289551 11.502825 11.498832 11.478471 11.476108 11.530670 11.471647 13.870252 13.844713 13.839610 13.857435 13.874969 13.839338 25.392357 25.481519 29.677554 29.675725 57.412049 57.412480 57.409825 57.411826 57.401320 57.403286 57.404741 57.382404 57.389946 57.391165 57.389221 57.371912 57.374832 57.375139 105.848787 105.846018 105.847133 105.841790 431.424685 431.521112 495.117490 495.137557 2.320846776979D+03 PT35252.700S 2017-05-18T08:00:04.000+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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74105 1.22734 0.97751 1.00823 1.07222 0.84819 1.79615 1.79525 1.80635 0.21035 0.21157 0.20962 0.68093 0.65854 0.80063 0.51333 0.53411 0.85139 0.74107 1.22731 0.97783 1.00811 1.07624 0.86289 1.80063 1.79052 1.80591 0.21075 0.21130 0.20969 0.72554 0.60916 0.79598 0.68642 0.38403 0.79266 0.74219 1.22737 0.95350 1.02602 1.02194 0.18647 1.82915 1.83202 1.83518 0.16564 0.16455 0.16355 0.55640 0.59161 0.63387 0.27265 0.14469 0.25342 0.74267 1.22660 0.96235 1.01893 1.04436 0.98433 1.82573 1.83212 1.82790 0.16614 0.16347 0.16728 0.51125 0.60321 0.51458 0.28571 0.51642 0.26260 1.13217 0.85958 0.91472 0.96223 1.00167 1.18090 1.31661 0.22389 0.44238 0.50096 1.13219 0.85953 0.91875 0.96260 1.16505 1.08852 1.23900 0.40193 0.29343 0.44650 1.13227 0.85944 0.92180 0.95879 1.25116 1.11507 1.10752 0.45764 0.37679 0.32270 1.13253 0.85915 0.95215 1.00561 1.17466 1.08422 1.13194 0.45811 0.39934 0.42091 1.17431 0.81399 0.72679 0.69730 0.93265 0.80506 0.87879 0.20596 0.13951 0.13777 1.17425 0.81414 0.72576 0.61181 0.85872 0.91773 0.90486 0.08166 0.09999 0.16286 1.17423 0.81428 0.72309 0.61422 0.89722 0.85271 0.93526 0.13251 0.03793 0.18743 1.17434 0.81415 0.74734 0.59779 0.72463 0.91554 0.97758 0.00195 0.13579 0.15600 1.17432 0.81415 0.74719 0.60202 0.97196 0.76182 0.88920 0.14172 0.02559 0.10752 1.17425 0.81418 0.72827 0.59714 0.86827 0.87985 0.93337 0.05098 0.13055 0.18613 1.17425 0.81418 0.72623 0.60002 0.90217 0.87612 0.90555 0.14343 0.06791 0.16011 1.17421 0.81438 0.72646 0.66907 0.91382 0.89115 0.92316 0.21549 0.15886 0.21224 1.17424 0.81431 0.72569 0.58945 0.86307 0.89018 0.92740 0.06469 0.12344 0.19146 1.17425 0.81431 0.72602 0.58561 0.90493 0.87222 0.90191 0.13975 0.08128 0.15589 1.17430 0.81419 0.72324 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10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 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 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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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74112 1.22724 0.97900 1.00795 1.07740 0.89395 1.78851 1.79498 1.80965 0.21294 0.21233 0.21002 0.56119 0.64075 0.83117 0.44060 0.62166 0.97949 0.74112 1.22723 0.97909 1.00793 1.07997 0.90186 1.79168 1.79415 1.80729 0.21239 0.21226 0.21019 0.60534 0.63011 0.80415 0.47321 0.62450 0.87879 0.74232 1.22720 0.95564 1.02495 1.04054 0.32428 1.82704 1.82918 1.83182 0.16636 0.16539 0.16439 0.52151 0.55250 0.59242 0.31111 0.22058 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0.27046 0.51076 0.28095 0.51079 0.27826 0.51113 0.27219 0.51063 0.27656 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 S S P P O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.029935 0.018747 1.277503 0.422359 -0.548192 -0.512046 -0.504476 -0.619774 -0.381766 -0.362780 -0.367103 -0.297750 -0.236897 -0.329672 -0.356848 -0.686851 -0.349683 -0.347368 -0.593544 -0.700329 -0.685939 -0.683828 0.304093 0.244353 0.207285 0.202322 0.258874 0.244749 0.207892 0.211271 0.226904 0.190370 0.230016 0.209046 0.204146 0.205523 0.223700 0.215991 0.189273 0.205327 0.197451 0.193584 0.283758 0.277945 0.379589 0.277843 0.217708 0.218422 0.208293 0.210956 0.216681 0.212807 0.00000 -8.45898939e-01 -9.11206443e-01 5.82691696e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1501 -2.3161 1.4811 3.4900 -151.0359 -168.1853 -176.1615 4.7023 -0.3489 7.7568 14.0917 -3.0577 -11.0339 4.7023 -0.3489 7.7568 -42.6957 -46.2981 -368.4425 14.4487 -14.1373 -91.6700 -32.7321 -35.2994 -112.2398 12.7043 -3220.6679 -5221.2193 -7029.7285 -55.6669 -188.8829 -6.9361 -934.2456 -151.0053 -968.6786 -1386.8401 -1569.4025 -2140.0151 -314.4165 -23.7414 20.8701 0 -2329.5907985 6.097E-9 2.518E-5 10.476813,-2.2733437,-8.2034693,3.4960815,-0.2594156,5.7670128 C01 [X(C14H30O4P2S2)] -0.8458989 -0.9112064 0.5826917 @ 0.000008380 0.000008932 0.000000533 0.000065843 0.000104798 0.000010247 0.000008061 -0.000007540 0.000001989 -0.000074872 -0.000101473 0.000127986 0.000021441 -0.000007127 0.000066276 -0.000028255 0.000011243 -0.000006611 0.000001587 0.000014817 -0.000085510 0.000007657 0.000003677 -0.000007385 -0.000020138 0.000041601 -0.000051830 0.000004164 0.000005693 0.000006970 -0.000010568 -0.000002375 0.000008939 -0.000061838 -0.000000212 -0.000034445 0.000081372 -0.000022455 -0.000009866 -0.000020340 -0.000010785 -0.000042108 -0.000007104 0.000008154 0.000000459 -0.000001080 0.000007110 0.000002950 0.000023195 0.000004702 0.000035113 -0.000007538 0.000009397 -0.000010756 0.000004734 -0.000021682 0.000011975 -0.000044646 0.000018571 -0.000045185 0.000005622 0.000001984 0.000012535 0.000009331 0.000008283 0.000010008 0.000020763 -0.000016827 0.000029894 -0.000017125 -0.000000511 0.000007189 -0.000007957 0.000006719 -0.000000194 -0.000013436 0.000005459 -0.000015328 0.000007000 -0.000001191 -0.000011638 0.000015126 -0.000005764 0.000006338 -0.000004568 0.000000149 -0.000000216 -0.000024758 0.000001370 0.000003817 -0.000020581 0.000011410 -0.000010024 0.000014735 -0.000005384 0.000004788 0.000003373 -0.000010002 0.000003318 0.000001717 -0.000021510 -0.000013710 -0.000002018 0.000008030 -0.000007385 -0.000008542 0.000001803 -0.000003111 -0.000007717 0.000003789 0.000001987 -0.000010991 -0.000006875 0.000005672 0.000003479 -0.000002732 -0.000002537 -0.000005418 -0.000005410 -0.000001052 0.000010025 0.000007781 0.000020938 0.000018099 0.000000067 -0.000004725 -0.000001619 0.000003788 0.000005725 0.000003753 0.000007414 0.000001291 0.000028496 -0.000039917 -0.000012202 0.000007790 -0.000001847 0.000003321 0.000005443 -0.000007155 0.000000026 0.000005243 -0.000005232 -0.000006929 0.000001845 -0.000008355 -0.000003562 0.000007537 0.000000771 -0.000005478 -0.000000519 0.000000282 -0.000000670 0.000005818 0.000004569 0.000002174 358.2249219999998 AuxInfo=1/0/N:21,22,16,17,18,11,14,15,10,12,13,9,8,5,6,7,4,3;19,20,1,2/E:(1,2)(4,5)(7,8)(10,11)(14,15);(1,2)(3,4)/CRV:13.1,17.1,18.4;3.1,4.1/rA:52S1S1P4P1OOOO1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s3;s3s7;s9;s10;s5;s6;s12;s13;s11;s14;s15;s1;s2s19;s17;s18;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000052852 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C14H30O4P2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.2249219999998 0 1 AuxInfo=1/0/N:21,22,16,17,18,11,14,15,10,12,13,9,8,5,6,7,4,3;19,20,1,2/E:(1,2)(4,5)(7,8)(10,11)(14,15);(1,2)(3,4)/CRV:13.1,17.1,18.4;3.1,4.1/rA:52S1S1P4P1OOOO1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s3;s3s7;s9;s10;s5;s6;s12;s13;s11;s14;s15;s1;s2s19;s17;s18;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29412.inp" -scrdir="/scratch/" chk=000052852-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 000052852 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 32 32 31 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000449 0.000091 0.077650 0.023676 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.569464e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2713.4839431949 312 696 312 104 104 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 52 52 52 1.00e+00 60 F C14H30O4P2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.2249219999998 AuxInfo=1/0/N:21,22,16,17,18,11,14,15,10,12,13,9,8,5,6,7,4,3;19,20,1,2/E:(1,2)(4,5)(7,8)(10,11)(14,15);(1,2)(3,4)/CRV:13.1,17.1,18.4;3.1,4.1/rA:52S1S1P4P1OOOO1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s3;s3s7;s9;s10;s5;s6;s12;s13;s11;s14;s15;s1;s2s19;s17;s18;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1996169 0.1304271 0.1221806 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= 21736 NPrTT= 102926 LenC2= 18162 LenP2D= 51463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 3.54D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 290 291 292 292 292 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -2328.82760271100 -2327.34814040941 1.479462301588 -2326.48115350278 0.866986906631 -2329.19673805471 -2.715584551929 -2329.52468155875 -0.327943504034 -2329.55435410954 -0.029672550791 -2329.58447798532 -0.030123875785 -2329.58843878742 -0.003960802098 -2329.58981846165 -0.001379674231 -2329.59025078188 -0.000432320225 -2329.59045062516 -0.000199843285 -2329.59050719306 -0.000056567893 -2329.59051389219 -0.000006699138 -2329.59063161790 -0.000117725704 -2329.59063360985 -0.000001991953 -2329.59063266238 0.000000947473 -2329.59063409259 -0.000001430215 -2329.59063418241 -0.000000089815 -2329.59063418674 -0.000000004332 -2329.59063418718 -0.000000000441 -2329.59063418714 0.000000000036 -2329.59063418715 -0.000000000006 -2329.59063419 22 2.320847394120e+03 -1.092657078900e+04 3.562648817501e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 939524096 MDV= 939323443 LenX= 939323443 LenY= 939225658 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523260 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= 720000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 3.92D+02 6.61D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 2.22D+02 2.94D+00. 156 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 1.81D+00 2.08D-01. 156 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 8.12D-04 2.58D-03. 85 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 4.99D-08 1.80D-05. 7 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 2.99D-12 2.84D-07. 3 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 1.07D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 719 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.169 14.747 249.471 -1.480 -6.454 245.219 412.995 39.949 484.677 3.008 -8.154 478.303 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8350.400S 2017-05-18T08:35:14.000+02:00 -88.10229 -88.09986 -76.48175 -76.43667 -18.79687 -18.78878 -18.77883 -18.73538 -9.98262 -9.95314 -9.95217 -9.94615 -9.94271 -9.90852 -9.89925 -9.89683 -9.89482 -9.89114 -9.89048 -9.88555 -9.88244 -9.88077 -7.70259 -7.69996 -6.45280 -6.40797 -5.72556 -5.72305 -5.72167 -5.71874 -5.71198 -5.70962 -4.67008 -4.66921 -4.66706 -4.62568 -4.62491 -4.61982 -0.95685 -0.93947 -0.91684 -0.86777 -0.76739 -0.73016 -0.72313 -0.71784 -0.68156 -0.67308 -0.65716 -0.65076 -0.64235 -0.60370 -0.57673 -0.56727 -0.54444 -0.53295 -0.53112 -0.52455 -0.51921 -0.50216 -0.46023 -0.44479 -0.43995 -0.43389 -0.42890 -0.42348 -0.41536 -0.40216 -0.39455 -0.39304 -0.38598 -0.38074 -0.37924 -0.37473 -0.36964 -0.35803 -0.34992 -0.34812 -0.34416 -0.33868 -0.33178 -0.32474 -0.32312 -0.31627 -0.31346 -0.30689 -0.30226 -0.29957 -0.29751 -0.29392 -0.29146 -0.28959 -0.28766 -0.28409 -0.28128 -0.27836 -0.27118 -0.24812 -0.24145 -0.23471 -0.23286 -0.23003 -0.21818 -0.21438 -0.09039 -0.08162 -0.05862 -0.03490 -0.01783 0.00655 0.00831 0.03565 0.05914 0.06795 0.07833 0.08439 0.08866 0.09411 0.09504 0.09584 0.10334 0.11199 0.11646 0.12459 0.13054 0.13211 0.13647 0.14045 0.14137 0.14761 0.14963 0.15453 0.15826 0.16260 0.16669 0.16733 0.16843 0.17311 0.17549 0.17749 0.17814 0.18143 0.18585 0.18952 0.19287 0.19453 0.19492 0.19632 0.20512 0.21247 0.22561 0.22849 0.22918 0.23373 0.24326 0.24538 0.25309 0.25847 0.26455 0.27079 0.27160 0.27573 0.27736 0.28359 0.28540 0.28704 0.28960 0.29450 0.30384 0.30625 0.31080 0.31392 0.31865 0.32737 0.33173 0.34250 0.35272 0.35789 0.36091 0.36569 0.37027 0.38799 0.39120 0.40191 0.40504 0.41658 0.41845 0.42468 0.43254 0.44453 0.45116 0.45451 0.45517 0.46758 0.47392 0.48169 0.48759 0.49729 0.49970 0.51189 0.52793 0.53642 0.54821 0.55942 0.57269 0.58443 0.59057 0.60849 0.62849 0.64893 0.67294 0.67859 0.69385 0.71849 0.74672 0.75572 0.76781 0.77937 0.80052 0.80626 0.82628 0.84824 0.86520 0.87554 0.89490 0.90222 0.91440 0.91881 0.93364 0.93878 0.95349 0.95797 0.96897 0.97854 0.98966 0.99661 1.01013 1.01145 1.02799 1.03599 1.04015 1.04796 1.05938 1.06562 1.07197 1.07984 1.08312 1.08533 1.09031 1.09965 1.10337 1.10724 1.12587 1.13626 1.14193 1.15494 1.16855 1.18082 1.19542 1.20434 1.20776 1.22531 1.23570 1.27294 1.29533 1.31209 1.33968 1.36457 1.40849 1.42747 1.59151 1.62489 1.65946 1.77226 4.58462 4.62942 4.67743 4.69687 4.77230 4.84544 5.11498 5.12150 5.13369 5.15257 5.15764 5.19545 6.28926 6.32515 7.34106 7.36171 22.46773 22.47698 22.48230 22.48977 22.56841 22.57809 22.58182 22.60507 22.63464 22.63958 22.64256 22.66118 22.66600 22.67290 41.47015 41.48993 41.50901 41.56179 166.64951 166.69704 191.56696 191.58770 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 S S P P O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.029975 0.018691 1.277049 0.422454 -0.548191 -0.511942 -0.504561 -0.619807 -0.381288 -0.362897 -0.367018 -0.297648 -0.236696 -0.329475 -0.356924 -0.686929 -0.349532 -0.347391 -0.593751 -0.700123 -0.685990 -0.683768 0.304005 0.244374 0.207288 0.202306 0.258838 0.244701 0.207877 0.211242 0.226871 0.190294 0.229961 0.209052 0.204151 0.205541 0.223719 0.215998 0.189213 0.205270 0.197455 0.193593 0.283787 0.277959 0.379538 0.277854 0.217702 0.218427 0.208288 0.210941 0.216678 0.212791 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 S S P P O O O O C C C C C C C C C C C C C C -0.029975 0.018691 1.277049 0.422454 -0.548191 -0.511942 -0.504561 -0.619807 -0.077283 0.088764 0.094126 0.154930 0.201418 0.090780 0.056280 -0.041671 0.044950 0.043657 -0.032006 -0.042731 -0.041573 -0.043359 0.00000 -1.31915130e-01 -9.98452671e-01 9.33145474e-01 2.58168820e+02 1.47471736e+01 2.49470665e+02 -1.47985150e+00 -6.45357752e+00 2.45218531e+02 -14.7827 -13.2140 -11.0504 -5.4579 -0.0015 -0.0014 -0.0013 3.5868 14.9095 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.0351 -12.3816 12.8245 18.6222 24.6606 29.5790 32.6611 41.7388 55.8910 67.8915 74.5107 91.2865 95.5886 98.3588 111.1089 116.5935 118.4568 128.1678 151.7406 164.4337 168.5380 202.1779 205.0670 216.3501 223.7506 230.8722 237.9205 256.3594 265.7244 276.5950 310.8891 313.7680 336.1505 348.1904 361.5850 383.7540 398.4165 402.3763 425.5824 429.5563 434.4632 451.8033 487.6297 591.1375 592.8543 609.3073 620.0467 667.7991 704.5960 739.8436 742.2801 775.3940 794.8922 798.8592 850.6416 866.4328 896.4883 897.2235 899.0363 919.0169 924.4971 932.5263 937.4744 946.5777 949.2098 1000.5266 1025.0939 1030.0453 1032.3619 1038.9970 1066.0543 1074.2650 1080.6883 1110.3205 1114.1404 1116.7566 1121.2278 1126.3688 1144.7968 1148.2985 1155.8277 1196.7912 1210.2919 1223.0333 1254.3452 1263.1017 1267.1001 1270.7444 1271.1428 1286.1071 1286.3830 1287.0162 1293.3789 1298.0400 1326.1912 1337.4862 1343.9336 1344.3824 1358.6329 1364.5484 1365.3967 1387.3711 1389.5726 1393.4132 1425.7820 1448.4973 1457.9454 1458.6187 1465.4831 1470.6848 1472.6373 1474.3108 1475.6965 1476.6168 1478.1316 1480.8110 1482.1522 1485.7999 1488.0191 1490.0231 2968.0844 2969.2325 2971.9067 2975.0168 2975.2584 2975.8173 2980.8140 2987.8147 2989.2307 2992.0280 2999.2850 3000.7580 3006.3594 3012.3140 3012.6324 3027.3797 3040.2760 3040.5146 3044.4949 3046.3561 3070.7944 3071.8073 3072.6278 3074.7029 3076.4303 3076.9229 3079.8143 3080.0847 3087.2894 3113.1560 3.3938 2.6112 3.4775 5.9291 4.0444 3.0047 4.1063 2.5962 2.1502 3.7005 3.2513 2.4155 2.6135 3.6003 3.5699 3.2243 3.0977 3.8031 4.4855 2.5644 3.3519 3.1883 2.9817 6.1067 2.1012 1.1496 1.2294 3.1107 4.2016 4.8855 4.3809 6.2480 4.5634 4.2048 9.1698 5.6901 3.1678 11.0208 3.7756 3.6969 4.1909 3.9596 6.0294 5.4836 5.5382 4.1417 8.4018 6.1075 4.1548 1.0722 1.0725 1.3612 1.1413 1.1577 1.5127 2.6729 1.6384 1.9046 1.6019 5.6276 4.1186 1.3039 1.2062 4.0543 1.5359 2.2127 2.3955 9.7621 3.8523 3.9633 1.9804 2.4302 2.2830 1.9456 2.4344 2.5002 2.1888 1.0631 1.4637 1.3274 1.6197 1.3892 1.3628 1.3090 1.2297 1.2105 1.2459 1.2145 1.2163 1.1497 1.1199 1.1352 1.0826 1.1898 1.1492 1.3458 1.3830 1.4062 1.3441 1.3405 1.4248 1.2128 1.2117 1.2151 1.0928 1.0876 1.0820 1.0840 1.0793 1.0696 1.0668 1.0443 1.0428 1.0546 1.0515 1.0661 1.0646 1.0561 1.0849 1.0887 1.0587 1.0582 1.0624 1.0368 1.0378 1.0370 1.0589 1.0809 1.0601 1.0631 1.0582 1.0576 1.0570 1.0998 1.0997 1.0579 1.0983 1.1032 1.1028 1.1002 1.1025 1.1021 1.1012 1.0995 1.1002 1.0986 1.1062 1.1065 1.1086 1.1075 0.0003 0.0002 0.0003 0.0012 0.0014 0.0015 0.0026 0.0027 0.0040 0.0100 0.0106 0.0119 0.0141 0.0205 0.0260 0.0258 0.0256 0.0368 0.0609 0.0409 0.0561 0.0768 0.0739 0.1684 0.0620 0.0361 0.0410 0.1205 0.1748 0.2202 0.2495 0.3624 0.3038 0.3004 0.7064 0.4937 0.2963 1.0513 0.4029 0.4019 0.4661 0.4762 0.8447 1.1290 1.1469 0.9060 1.9031 1.6047 1.2153 0.3458 0.3482 0.4822 0.4249 0.4353 0.6449 1.1822 0.7758 0.9033 0.7629 2.8004 2.0740 0.6681 0.6246 2.1403 0.8153 1.3051 1.4831 6.1025 2.4190 2.5208 1.3260 1.6524 1.5709 1.4132 1.7804 1.8372 1.6212 0.7947 1.1302 1.0312 1.2749 1.1723 1.1761 1.1536 1.1399 1.1379 1.1786 1.1555 1.1579 1.1204 1.0919 1.1079 1.0670 1.1811 1.1908 1.4185 1.4717 1.4975 1.4617 1.4706 1.5650 1.3753 1.3785 1.3900 1.3089 1.3445 1.3551 1.3588 1.3657 1.3631 1.3631 1.3374 1.3379 1.3548 1.3536 1.3774 1.3779 1.3736 1.4154 1.4242 5.4950 5.4967 5.5285 5.4066 5.4129 5.4105 5.5435 5.6854 5.5810 5.6074 5.6088 5.6109 5.6286 5.8796 5.8806 5.7126 5.9815 6.0091 6.0226 6.0157 6.1251 6.1274 6.1255 6.1245 6.1353 6.1279 6.1818 6.1846 6.2258 6.3238 0.3546 0.1023 0.6831 0.1077 0.5884 0.0899 0.9205 0.3528 0.1900 0.2634 0.3803 0.0703 0.1232 4.8057 2.3592 0.6377 1.0383 0.9777 2.1465 0.4431 1.4001 0.8503 14.0636 12.6637 2.7661 0.1338 1.4321 5.7807 5.4845 5.8657 14.3206 4.5537 5.3171 10.2821 9.7241 20.4554 9.0464 29.2945 3.6951 3.0489 2.9291 18.9155 40.1980 10.6284 22.4252 3.5432 98.8537 119.8561 105.8896 8.6791 6.6548 6.1732 0.9978 1.1092 12.4244 3.1300 33.2816 43.4866 1.7649 154.4510 104.0478 13.4378 4.6502 159.4992 11.6872 40.9316 3.1330 147.2154 37.2281 20.2215 1.4324 7.7626 4.4139 9.6950 4.3143 5.2797 4.9926 1.0443 1.3075 1.5003 1.8625 1.7258 0.4647 0.0413 5.1923 7.1244 2.2794 1.4994 1.9877 4.4620 5.7671 1.5395 0.8819 7.5178 6.5895 1.9247 0.8097 0.3338 0.0409 12.6251 12.1569 7.7325 9.1733 15.3608 12.0710 10.0940 6.3775 3.5624 1.3160 0.1879 0.4156 2.8307 11.3220 7.1364 9.1985 9.2725 22.6185 17.3915 19.9218 21.7101 21.4705 24.1088 19.3164 38.7392 23.6032 29.9331 25.4597 7.7184 16.6880 35.5338 51.1018 45.2889 18.8195 6.0658 3.8955 22.3540 8.6057 8.8137 6.0827 8.8753 17.0019 24.4057 50.7208 48.3700 58.1783 55.0753 82.7963 78.7581 16.6632 2.5618 16 16 15 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 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