Gaussian 09 GINC-KIMIK2073 CBGUSER 000191007 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.1968999999998 1 1 AuxInfo=1/0/N:23,8,9,10,22,20,17,15,13,12,14,16,18,11,6,7,21,19,5,3,4,2,1/E:(2,3,4)/CRV:17.3,18.3,19.4,21.1,22.1/rA:59OO1OO1N4CCCCCCCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s5;s7;;s12;s12;s13;s14;s15;s16;s1s2s18;s17;s3s4s11;s20;s22;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s22;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14242.inp" -scrdir="/scratch/" chk=000191007.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000191007 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 23 23 23 7 19 19 21 59 21 6 8 9 10 7 24 25 11 26 27 28 29 30 31 32 33 34 35 21 36 37 13 14 38 39 15 40 41 16 42 43 17 44 45 18 46 47 20 48 49 19 50 51 22 52 53 23 54 55 56 57 58 1.4498 1.4013 1.2085 1.3883 0.9998 1.1976 1.5248 1.5167 1.5128 1.5092 1.5429 1.127 1.1209 1.5295 1.12 1.1069 1.1068 1.1072 1.1064 1.1074 1.1077 1.1054 1.1051 1.1185 1.5058 1.1227 1.1134 1.5348 1.5344 1.1081 1.1072 1.5347 1.107 1.1076 1.5327 1.108 1.1091 1.5347 1.1076 1.1071 1.538 1.1083 1.1116 1.5345 1.1069 1.1073 1.4907 1.1159 1.1146 1.5354 1.1069 1.1072 1.5267 1.1075 1.1078 1.0959 1.0962 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 7 21 6 6 6 8 8 9 5 5 5 7 7 24 1 1 1 6 6 11 5 5 5 27 27 28 5 5 5 30 30 31 5 5 5 33 33 34 7 7 7 21 21 36 13 13 13 14 14 38 12 12 12 15 15 40 12 12 12 16 16 42 13 13 13 17 17 44 14 14 14 18 18 46 15 15 15 20 20 48 16 16 16 19 19 50 1 1 2 17 17 17 22 22 52 3 3 4 20 20 20 23 23 54 22 22 22 56 56 57 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 59 8 9 10 9 10 10 7 24 25 24 25 25 6 11 26 11 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 21 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 17 44 45 44 45 45 18 46 47 46 47 47 20 48 49 48 49 49 19 50 51 50 51 51 2 18 18 22 52 53 52 53 53 4 11 11 23 54 55 54 55 55 56 57 58 57 58 58 118.9828 112.5807 108.1759 110.3982 111.0309 108.7534 108.857 109.5703 115.2331 109.1136 109.6982 109.947 108.0811 104.19 106.4651 104.9012 108.8408 113.858 112.4233 109.9088 111.7445 111.9229 111.6605 107.2905 106.8536 107.0688 111.7343 111.8505 111.6984 107.6433 107.1549 106.4613 112.0076 112.1281 112.2808 107.395 105.9486 106.6844 114.8322 108.7101 110.7539 107.2444 109.3589 105.4616 111.2947 109.6286 109.7231 110.0872 110.2121 105.7451 111.3326 110.0911 109.9982 109.7747 109.6837 105.8121 111.131 109.6504 109.8496 110.1143 110.3982 105.5482 111.4064 109.9833 110.066 109.7113 109.781 105.737 112.6418 110.4953 109.6982 110.1743 108.3166 105.2245 111.3787 110.0104 109.9398 109.7972 109.7462 105.8181 110.8508 109.5515 110.0161 110.8722 109.3931 106.0455 118.479 108.6539 132.8522 111.4803 110.082 110.0281 109.726 109.6819 105.6792 120.3207 109.39 130.2611 111.6621 109.9425 109.9004 109.6756 109.6439 105.8503 111.753 111.7083 111.1871 107.3578 107.3217 107.2655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 19 19 19 7 7 59 59 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 5 24 24 24 25 25 25 1 1 1 6 6 6 26 26 26 7 7 36 36 37 37 14 14 14 38 38 38 39 39 39 13 13 13 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 13 13 13 44 44 44 45 45 45 14 14 14 46 46 46 47 47 47 15 15 15 48 48 48 49 49 49 16 16 50 50 51 51 17 17 17 52 52 52 53 53 53 20 20 20 54 54 54 55 55 55 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 7 7 7 19 19 21 21 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 6 11 26 2 18 4 11 7 24 25 7 24 25 7 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 11 26 1 11 26 1 11 26 21 36 37 21 36 37 21 36 37 3 4 3 4 3 4 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 17 44 45 17 44 45 17 44 45 18 46 47 18 46 47 18 46 47 20 48 49 20 48 49 20 48 49 19 50 51 19 50 51 19 50 51 22 52 53 22 52 53 22 52 53 1 2 1 2 1 2 23 54 55 23 54 55 23 54 55 56 57 58 56 57 58 56 57 58 104.912 -134.0845 -16.4957 -9.8517 171.3734 1.8919 -176.368 -174.7303 -50.5043 63.0511 -55.8419 68.3841 -178.0604 65.8837 -169.8903 -56.3348 -59.0822 61.279 -178.7028 -179.0085 -58.6473 61.3709 61.6665 -177.9724 -57.9541 -53.8226 66.9341 -173.8472 64.7138 -174.5295 -55.3107 -176.4078 -55.651 63.5677 60.2813 -178.8919 -58.7896 -58.6963 62.1306 -177.7671 -177.5107 -56.6838 63.4185 -118.6762 126.2418 0.4182 117.5359 2.454 -123.3696 4.4059 -110.6761 123.5003 -60.1848 59.9209 175.3465 55.8161 175.9218 -68.6526 -177.0436 -56.9379 58.4878 -70.7825 111.1859 168.3047 -9.727 54.4181 -123.6136 179.7457 57.7679 -58.4556 -58.2238 179.7984 63.5749 57.4925 -64.4853 179.2911 179.8143 57.8432 -57.72 58.0499 -63.9211 -179.4844 -58.2156 179.8134 64.2501 179.9487 58.0758 -58.033 -57.8904 -179.7632 64.128 57.9676 -63.9052 179.986 177.5971 53.8972 -61.6717 -60.7021 175.598 60.0291 55.4493 -68.2506 176.1805 179.9301 57.9482 -58.2012 -58.0396 179.9785 63.8291 57.7471 -64.2348 179.6158 -68.4418 168.8854 52.6834 55.4359 -67.2369 176.5611 170.0389 47.366 -68.836 179.9576 -58.0328 58.0413 -57.9372 64.0724 -179.8534 57.9768 179.9864 -63.9395 -114.3067 67.1623 7.5966 -170.9344 124.2013 -54.3297 -179.9971 58.0312 -58.0948 57.788 -64.1838 179.6902 -57.8808 -179.8526 64.0214 -60.1887 60.1153 179.9125 61.9366 -177.7594 -57.9622 177.7613 -61.9347 57.8625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 332 354 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 59 59 59 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= 109402 LenC2= 15963 LenP2D= 47684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 1.28D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 332 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00179 0.00241 0.00267 0.00298 0.00299 0.00306 0.00307 0.00309 0.00310 0.00346 0.00375 0.00402 0.00429 0.00459 0.00535 0.00635 0.01379 0.01853 0.02770 0.03412 0.03418 0.03419 0.03425 0.03434 0.03474 0.03490 0.03587 0.03689 0.03883 0.04176 0.04317 0.04450 0.04502 0.04755 0.04763 0.04770 0.04772 0.04777 0.04780 0.04810 0.04814 0.04839 0.04929 0.05206 0.05258 0.05303 0.05486 0.05554 0.05598 0.05729 0.05768 0.05798 0.05833 0.05862 0.05953 0.06271 0.08270 0.08387 0.08391 0.08402 0.08415 0.08418 0.08424 0.08428 0.08605 0.08850 0.09064 0.09614 0.12147 0.12230 0.12242 0.12265 0.12270 0.12277 0.12288 0.12300 0.12466 0.12765 0.12945 0.14730 0.15054 0.15393 0.15925 0.15976 0.16000 0.16000 0.16007 0.16012 0.16019 0.16027 0.16036 0.16125 0.16271 0.16349 0.18158 0.19947 0.21100 0.21677 0.21886 0.21904 0.21907 0.21910 0.21929 0.22084 0.22414 0.22937 0.23120 0.24962 0.25279 0.27467 0.27890 0.28058 0.28504 0.28939 0.28989 0.28994 0.29003 0.29028 0.29160 0.29353 0.29690 0.30622 0.30921 0.30976 0.31079 0.31289 0.31441 0.31524 0.31754 0.31827 0.31992 0.32177 0.32222 0.32444 0.32477 0.32696 0.32793 0.32817 0.32828 0.32835 0.32853 0.32863 0.32868 0.32878 0.32891 0.32896 0.32899 0.32910 0.32915 0.32926 0.32929 0.32939 0.32953 0.32971 0.33039 0.33087 0.33124 0.33250 0.33954 0.34097 0.34129 0.34143 0.35100 0.38258 0.43251 0.46521 0.47846 0.67128 0.92456 1.02807 RFO step: Lambda=-6.18404604D-08. 1 2 3 0.00187640 0.00000142 0.00000000 0.00000087 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 2.81140 2.70683 2.36454 2.66261 1.88260 2.34654 2.93369 2.89192 2.88827 2.89221 2.90447 2.08352 2.08058 2.92412 2.09257 2.07963 2.08007 2.07988 2.08026 2.07739 2.08018 2.07852 2.08088 2.07837 2.87820 2.08186 2.09067 2.92021 2.92123 2.09702 2.09734 2.92069 2.09887 2.09746 2.91732 2.09606 2.10020 2.92026 2.09748 2.09781 2.95321 2.09077 2.09120 2.92064 2.09852 2.09789 2.84329 2.09018 2.08416 2.92131 2.09821 2.09781 2.91767 2.09646 2.09590 2.09101 2.09062 2.08868 2.03852 1.91520 1.87091 1.93559 1.95036 1.89930 1.90069 1.90583 2.01209 1.85063 1.86882 1.93083 1.91199 1.88427 1.88911 1.86515 1.88468 1.98444 1.95764 1.87837 1.90232 1.90707 1.90304 1.91681 1.91695 1.91747 1.90535 1.91488 1.89803 1.92511 1.91637 1.90388 1.90135 1.88969 1.91078 1.92377 1.92149 1.91637 1.99468 1.89706 1.91635 1.86735 1.90116 1.88373 1.97418 1.90483 1.91051 1.90670 1.90792 1.85595 1.97476 1.91047 1.90826 1.90568 1.90664 1.85414 1.96012 1.91234 1.90121 1.91271 1.92433 1.84984 1.97642 1.90720 1.90890 1.90590 1.90743 1.85400 1.98726 1.92063 1.90923 1.90815 1.86901 1.86501 1.97715 1.90873 1.90724 1.90625 1.90629 1.85415 1.94919 1.89991 1.92623 1.90288 1.88315 1.90185 2.10430 1.93228 2.24657 1.97728 1.90951 1.90873 1.90525 1.90523 1.85376 2.14265 1.93659 2.20380 1.97043 1.90561 1.90538 1.91238 1.91180 1.85463 1.93771 1.93714 1.94682 1.87784 1.88085 1.88064 2.26282 -1.87661 0.13979 -0.26999 2.86448 0.02816 -3.09622 3.05072 -1.08987 0.91869 -1.16138 0.98123 2.98979 0.96952 3.11212 -1.16251 -1.09871 0.99602 3.09199 3.09006 -1.09840 0.99756 1.01417 3.10890 -1.07832 -0.98184 1.12967 -3.07245 1.07202 -3.09966 -1.01859 -3.13850 -1.02699 1.05407 0.91125 3.00355 -1.19082 -1.15224 0.94005 3.02887 3.05914 -1.13176 0.95707 -1.54069 2.67305 0.53676 2.64324 0.57379 -1.56249 0.56800 -1.50145 2.64545 -0.91213 1.17206 -3.05418 1.17102 -3.02798 -0.97104 -2.93275 -0.84857 1.20838 -1.04671 2.11283 3.13565 0.01201 1.10358 -2.02007 3.13939 1.00982 -1.01460 -1.01738 3.13623 1.11181 1.00731 -1.12227 3.13650 3.12581 0.99586 -1.02049 1.00045 -1.12950 3.13733 -1.02384 3.12940 1.11304 3.13442 1.00581 -1.01696 -1.01651 3.13807 1.11529 1.00432 -1.12429 3.13612 -3.13359 1.00044 -1.04347 -1.00386 3.13017 1.08626 1.02585 -1.12331 3.11597 -3.14158 1.01094 -1.01194 -1.01224 3.14028 1.11739 1.00898 -1.12168 3.13862 -1.09126 3.09000 1.00350 1.06468 -1.03724 -3.12374 3.07922 0.97729 -1.10921 3.13893 -1.01421 1.00948 -1.01221 1.11784 3.14153 1.00876 3.13881 -1.12069 -1.22677 1.90696 0.87341 -2.27604 2.93652 -0.21292 -3.14140 1.01008 -1.01061 1.00936 -1.12234 3.14016 -1.01001 3.14148 1.12079 -1.04012 1.04766 -3.13815 1.08778 -3.10763 -1.01025 3.11588 -1.07953 1.01785 -0.00003 -0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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-0.00003 -0.00003 0.00006 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00079 -0.00089 -0.00091 0.00026 0.00047 0.00002 -0.00007 0.00097 0.00099 0.00087 0.00092 0.00093 0.00081 0.00097 0.00098 0.00086 -0.00005 -0.00002 -0.00005 -0.00008 -0.00004 -0.00008 -0.00002 0.00002 -0.00002 0.00014 0.00022 0.00015 0.00009 0.00017 0.00010 0.00005 0.00013 0.00006 0.00011 0.00004 0.00012 0.00014 0.00006 0.00014 0.00022 0.00014 0.00022 0.00026 0.00036 0.00021 0.00026 0.00036 0.00020 0.00039 0.00049 0.00034 -0.00001 0.00012 0.00015 0.00000 0.00013 0.00016 0.00018 0.00031 0.00034 -0.00048 -0.00057 -0.00059 -0.00068 -0.00074 -0.00083 0.00029 0.00025 0.00026 0.00025 0.00021 0.00022 0.00029 0.00026 0.00026 0.00000 -0.00002 0.00003 0.00004 0.00001 0.00006 0.00004 0.00002 0.00007 -0.00006 -0.00004 -0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00021 0.00028 0.00019 0.00022 0.00028 0.00019 0.00019 0.00026 0.00017 0.00032 0.00029 0.00028 0.00028 0.00026 0.00024 0.00030 0.00028 0.00026 0.00099 0.00091 0.00083 0.00097 0.00089 0.00081 0.00103 0.00095 0.00087 -0.00008 -0.00008 -0.00008 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 0.00126 0.00150 0.00129 0.00153 0.00127 0.00151 0.00012 0.00010 0.00009 0.00011 0.00009 0.00008 0.00010 0.00008 0.00006 -0.00022 -0.00021 -0.00022 -0.00019 -0.00018 -0.00019 -0.00019 -0.00018 -0.00019 2.81145 2.70656 2.36457 2.66260 1.88259 2.34655 2.93376 2.89193 2.88829 2.89222 2.90453 2.08355 2.08058 2.92415 2.09254 2.07961 2.08007 2.07987 2.08024 2.07738 2.08019 2.07854 2.08087 2.07840 2.87814 2.08185 2.09067 2.92017 2.92122 2.09704 2.09734 2.92067 2.09888 2.09746 2.91731 2.09607 2.10025 2.92023 2.09749 2.09782 2.95324 2.09076 2.09119 2.92063 2.09852 2.09789 2.84334 2.09016 2.08416 2.92129 2.09822 2.09781 2.91765 2.09646 2.09590 2.09101 2.09062 2.08867 2.03840 1.91524 1.87086 1.93565 1.95041 1.89925 1.90070 1.90581 2.01230 1.85055 1.86882 1.93079 1.91196 1.88420 1.88921 1.86505 1.88452 1.98436 1.95776 1.87846 1.90230 1.90706 1.90301 1.91686 1.91698 1.91746 1.90541 1.91490 1.89798 1.92513 1.91637 1.90383 1.90135 1.88974 1.91081 1.92369 1.92147 1.91640 1.99449 1.89717 1.91622 1.86748 1.90122 1.88376 1.97417 1.90482 1.91057 1.90668 1.90789 1.85597 1.97476 1.91050 1.90824 1.90570 1.90662 1.85413 1.96014 1.91232 1.90121 1.91273 1.92434 1.84981 1.97640 1.90718 1.90891 1.90590 1.90745 1.85400 1.98722 1.92066 1.90921 1.90811 1.86903 1.86508 1.97714 1.90877 1.90722 1.90625 1.90628 1.85415 1.94911 1.89992 1.92634 1.90298 1.88301 1.90185 2.10429 1.93240 2.24647 1.97727 1.90952 1.90871 1.90526 1.90524 1.85377 2.14262 1.93656 2.20386 1.97041 1.90564 1.90538 1.91239 1.91178 1.85463 1.93773 1.93713 1.94681 1.87785 1.88085 1.88064 2.26202 -1.87750 0.13888 -0.26973 2.86496 0.02818 -3.09629 3.05169 -1.08888 0.91956 -1.16046 0.98216 2.99060 0.97048 3.11310 -1.16164 -1.09876 0.99601 3.09193 3.08998 -1.09844 0.99749 1.01415 3.10892 -1.07834 -0.98170 1.12989 -3.07230 1.07211 -3.09949 -1.01849 -3.13845 -1.02686 1.05413 0.91137 3.00358 -1.19070 -1.15211 0.94011 3.02901 3.05935 -1.13162 0.95729 -1.54042 2.67341 0.53697 2.64350 0.57415 -1.56229 0.56840 -1.50095 2.64579 -0.91213 1.17218 -3.05404 1.17102 -3.02785 -0.97088 -2.93257 -0.84826 1.20872 -1.04719 2.11226 3.13506 0.01132 1.10284 -2.02090 3.13968 1.01007 -1.01434 -1.01713 3.13644 1.11203 1.00760 -1.12201 3.13676 3.12581 0.99584 -1.02046 1.00048 -1.12949 3.13740 -1.02380 3.12942 1.11312 3.13436 1.00577 -1.01700 -1.01653 3.13807 1.11530 1.00429 -1.12429 3.13612 -3.13338 1.00072 -1.04329 -1.00364 3.13046 1.08645 1.02604 -1.12305 3.11614 -3.14126 1.01124 -1.01166 -1.01196 3.14054 1.11764 1.00928 -1.12141 3.13888 -1.09027 3.09091 1.00433 1.06565 -1.03635 -3.12293 3.08025 0.97824 -1.10833 3.13885 -1.01429 1.00941 -1.01224 1.11781 3.14150 1.00872 3.13877 -1.12072 -1.22551 1.90846 0.87470 -2.27451 2.93780 -0.21141 -3.14128 1.01018 -1.01052 1.00947 -1.12225 3.14023 -1.00991 3.14155 1.12085 -1.04034 1.04745 -3.13837 1.08759 -3.10781 -1.01045 3.11569 -1.07971 1.01765 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000010 0.006887 0.001876 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.121182e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 23 23 23 7 19 19 21 59 21 6 8 9 10 7 24 25 11 26 27 28 29 30 31 32 33 34 35 21 36 37 13 14 38 39 15 40 41 16 42 43 17 44 45 18 46 47 20 48 49 19 50 51 22 52 53 23 54 55 56 57 58 1.4877 1.4324 1.2513 1.409 0.9962 1.2417 1.5524 1.5303 1.5284 1.5305 1.537 1.1026 1.101 1.5474 1.1073 1.1005 1.1007 1.1006 1.1008 1.0993 1.1008 1.0999 1.1012 1.0998 1.5231 1.1017 1.1063 1.5453 1.5458 1.1097 1.1099 1.5456 1.1107 1.1099 1.5438 1.1092 1.1114 1.5453 1.1099 1.1101 1.5628 1.1064 1.1066 1.5455 1.1105 1.1102 1.5046 1.1061 1.1029 1.5459 1.1103 1.1101 1.544 1.1094 1.1091 1.1065 1.1063 1.1053 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 7 21 6 6 6 8 8 9 5 5 5 7 7 24 1 1 1 6 6 11 5 5 5 27 27 28 5 5 5 30 30 31 5 5 5 33 33 34 7 7 7 21 21 36 13 13 13 14 14 38 12 12 12 15 15 40 12 12 12 16 16 42 13 13 13 17 17 44 14 14 14 18 18 46 15 15 15 20 20 48 16 16 16 19 19 50 1 1 2 17 17 17 22 22 52 3 3 4 20 20 20 23 23 54 22 22 22 56 56 57 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 59 8 9 10 9 10 10 7 24 25 24 25 25 6 11 26 11 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 21 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 17 44 45 44 45 45 18 46 47 46 47 47 20 48 49 48 49 49 19 50 51 50 51 51 2 18 18 22 52 53 52 53 53 4 11 11 23 54 55 54 55 55 56 57 58 57 58 58 116.7986 109.733 107.1951 110.9009 111.7474 108.822 108.9016 109.1961 115.2842 106.0332 107.0752 110.6287 109.5491 107.961 108.2379 106.865 107.9839 113.7 112.1643 107.6225 108.9948 109.2672 109.0361 109.8253 109.8333 109.8627 109.1688 109.7146 108.7492 110.3006 109.8001 109.0841 108.9391 108.2715 109.4794 110.2241 110.0931 109.8 114.287 108.6934 109.7989 106.991 108.9285 107.93 113.1123 109.1389 109.4644 109.2456 109.3159 106.3384 113.1453 109.4621 109.3354 109.1876 109.2421 106.2342 112.3065 109.569 108.9314 109.5903 110.256 105.988 113.2404 109.2743 109.3719 109.2 109.2874 106.2263 113.8619 110.044 109.3907 109.3291 107.0867 106.8571 113.2823 109.3621 109.277 109.2199 109.2222 106.235 111.6806 108.8567 110.3648 109.027 107.8966 108.968 120.5677 110.7117 128.7191 113.2896 109.4071 109.3619 109.1631 109.1618 106.2127 122.7648 110.9585 126.2684 112.8971 109.1835 109.1703 109.5713 109.538 106.2626 111.0227 110.9897 111.5444 107.5926 107.7645 107.7526 -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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 19 19 19 7 7 59 59 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 5 24 24 24 25 25 25 1 1 1 6 6 6 26 26 26 7 7 36 36 37 37 14 14 14 38 38 38 39 39 39 13 13 13 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 13 13 13 44 44 44 45 45 45 14 14 14 46 46 46 47 47 47 15 15 15 48 48 48 49 49 49 16 16 50 50 51 51 17 17 17 52 52 52 53 53 53 20 20 20 54 54 54 55 55 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 7 7 7 19 19 21 21 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 6 11 26 2 18 4 11 7 24 25 7 24 25 7 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 11 26 1 11 26 1 11 26 21 36 37 21 36 37 21 36 37 3 4 3 4 3 4 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 17 44 45 17 44 45 17 44 45 18 46 47 18 46 47 18 46 47 20 48 49 20 48 49 20 48 49 19 50 51 19 50 51 19 50 51 22 52 53 22 52 53 22 52 53 1 2 1 2 1 2 23 54 55 23 54 55 23 54 55 56 57 58 56 57 58 56 57 129.6498 -107.5219 8.0095 -15.4694 164.1228 1.6137 -177.4004 174.7931 -62.4449 52.6372 -66.5419 56.2201 171.3022 55.5492 178.3111 -66.6068 -62.9513 57.068 177.1577 177.0472 -62.9335 57.1562 58.1075 178.1268 -61.7835 -56.2554 64.7253 -176.0385 61.422 -177.5973 -58.3611 -179.8228 -58.8422 60.394 52.211 172.0905 -68.2289 -66.0188 53.8607 173.5413 175.2758 -64.8448 54.8358 -88.2749 153.1543 30.7541 151.4467 32.8759 -89.5243 32.5442 -86.0266 151.5732 -52.261 67.1539 -174.9918 67.0944 -173.4907 -55.6364 -168.0341 -48.6193 69.2351 -59.9722 121.056 179.6596 0.6878 63.2302 -115.7415 179.874 57.8584 -58.1323 -58.2918 179.6926 63.702 57.7145 -64.3011 179.7083 179.0957 57.0588 -58.4698 57.3214 -64.7156 179.7558 -58.6618 179.3013 63.7727 179.5891 57.6288 -58.2675 -58.2418 179.7979 63.9016 57.5431 -64.4172 179.6866 -179.5418 57.3207 -59.7867 -57.5169 179.3456 62.2382 58.7767 -64.3608 178.5318 -179.9991 57.9228 -57.9799 -57.9973 179.9246 64.0219 57.8103 -64.2678 179.8295 -62.5246 177.044 57.4962 61.0019 -59.4296 -178.9773 176.4262 55.9947 -63.553 179.8474 -58.1098 57.8391 -57.9952 64.0476 179.9965 57.7976 179.8404 -64.2107 -70.289 109.2609 50.0427 -130.4073 168.2505 -12.1996 -179.9891 57.8733 -57.9035 57.8321 -64.3055 179.9177 -57.8692 179.9933 64.2165 -59.5944 60.0265 -179.8027 62.3251 -178.054 -57.8832 178.5268 -61.8523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:23,8,9,10,22,20,17,15,13,12,14,16,18,11,6,7,21,19,5,3,4,2,1/E:(2,3,4)/CRV:17.3,18.3,19.4,21.1,22.1/rA:59OO1OO1N4CCCCCCCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s5;s7;;s12;s12;s13;s14;s15;s16;s1s2s18;s17;s3s4s11;s20;s22;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s22;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4216249 0.0605519 0.0568283 -10.15506 -10.15104 -10.11951 -10.10409 -10.10212 -10.10169 -10.08516 -10.05160 -10.01245 -9.98782 -9.96177 -9.95100 -9.94212 -9.93446 -9.92909 -9.92439 -9.92368 -9.91013 -1.15972 -1.15227 -1.09698 -1.07602 -1.06631 -0.88999 -0.83948 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0.01910 0.01344 -0.01737 -0.04037 -0.01025 0.01375 -0.02080 0.02020 0.00383 0.01388 0.04301 0.02368 0.03565 -0.05644 -0.02303 -0.02004 -0.01138 0.05865 0.05074 -0.08455 -0.00788 0.00630 0.00618 -0.02076 -0.01379 -0.03708 -0.03115 -0.01566 -0.00230 0.02595 0.07420 -0.02246 0.00199 -0.08992 -0.02041 -0.03587 0.01768 0.00616 -0.02814 -0.01388 0.04398 -0.07980 0.04994 -0.07567 -0.00224 -0.15434 -0.20196 0.13950 0.04098 -0.22602 0.00297 0.07523 -0.07524 -0.29082 0.09826 0.31452 -0.43697 0.35324 -0.09337 -0.04117 0.37764 0.24120 0.10559 -0.06021 0.18824 -0.04429 -0.15478 -0.02814 -0.11423 -0.05947 -0.00101 -0.00050 -0.19956 -0.34758 0.10223 0.12036 -0.02003 0.08919 -0.06539 0.27423 0.13727 -0.21603 0.24554 -0.07945 -0.06220 -0.16866 -0.06653 -0.03210 0.15532 -0.17314 -0.02221 -0.06614 0.00117 -0.00185 0.00213 -0.02577 -0.03180 0.35406 -0.14150 0.04924 -0.00876 -0.02481 -0.10957 0.03075 -0.39361 -0.01976 -0.26198 -0.08062 -0.17408 -0.17345 -0.10575 -0.34696 -0.05811 0.02835 -0.11046 0.20157 -0.33852 0.30286 -0.03389 0.18197 -0.01045 0.00350 0.00306 0.00569 -0.00464 0.00443 0.00160 -0.00031 0.00004 -0.00201 -0.00220 0.00027 0.00034 -0.00040 0.00022 0.00005 0.00007 0.00001 -0.00497 -0.02186 0.00183 0.01044 0.00840 0.00015 0.00040 0.00005 -0.00014 -0.00004 -0.00042 0.00011 -0.00012 -0.00012 0.00013 0.00021 -0.00006 0.00146 0.00003 -0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00046 0.01090 -0.00079 -0.00384 -0.00527 -0.00883 -0.00108 -0.00436 -0.00234 -0.01765 0.00696 -0.01368 0.02042 -0.00834 0.02870 -0.04124 -0.05216 -0.04452 -0.01416 -0.00857 0.01069 0.02819 -0.00431 0.00244 -0.01463 0.01368 -0.02072 -0.01636 -0.00915 0.02547 0.00060 0.00103 -0.01896 -0.00705 0.02680 -0.01133 -0.00594 0.01230 0.00315 0.03200 0.00610 0.00571 0.02245 -0.03108 -0.01416 -0.07004 0.00268 -0.04078 -0.02899 -0.00511 0.00293 0.00115 0.00154 0.00429 -0.00696 0.00185 0.00164 -0.00207 0.00097 -0.00449 -0.01904 0.01072 -0.00087 0.00225 -0.00014 -0.00006 0.00011 -0.00018 -0.06330 0.04853 0.05071 -0.09687 0.43510 0.03807 -0.73404 0.86130 0.41361 0.29310 0.26871 -0.04356 0.15856 -0.11854 0.08409 -0.10244 0.21853 0.18921 0.11718 -0.26442 -0.14877 0.16177 0.03441 0.02109 0.04157 0.01275 -0.20206 -0.43538 -0.05224 0.12977 0.10359 -0.06731 0.29620 0.05714 -0.20942 0.44923 -0.09344 -0.06841 -0.20875 -0.08344 0.01963 -0.03847 0.12370 0.14810 -0.05917 0.06100 -0.03961 0.01406 0.15875 0.10037 -0.11010 0.15443 0.05113 -0.00896 0.01153 -0.18274 0.09229 -0.04445 -0.06292 0.02214 0.03404 -0.05865 -0.18379 0.10332 -0.15034 -0.04076 0.01789 -0.08517 0.07010 0.07461 -0.21248 -0.33558 0.02613 -0.08305 0.09378 -0.00014 0.16655 -0.36169 0.30724 -0.02232 0.00138 -0.01773 -0.08565 0.06351 0.14090 -0.12969 0.22787 -0.18302 -0.13565 -0.10152 -0.04878 0.00416 -0.09624 -0.18481 -0.10325 -0.06331 -0.00590 0.16819 0.23827 -0.07312 -0.06635 0.03421 0.08223 0.00589 0.06653 0.11300 -0.02204 -0.01973 0.02990 -0.04759 -0.05953 0.01373 -0.03659 0.05733 -0.20981 0.06857 0.07517 0.05517 -0.31953 0.09511 0.11329 0.59813 -0.35339 -0.84817 1.17489 -0.77427 0.22148 -0.02762 -0.67972 -0.50171 -0.42158 -0.28230 -0.28120 0.12100 0.35955 0.12842 0.11945 -0.15857 0.07464 -0.00109 0.07874 -0.11082 0.13584 0.20593 -0.02718 -0.00509 0.15447 -0.29363 -0.12125 0.10052 0.00899 -0.09545 -0.13681 -0.10611 -0.09285 0.09550 -0.20041 0.38879 -0.00063 0.32324 -0.01049 -0.00607 -0.14679 -0.13039 0.06792 0.19841 -0.11843 -0.02612 0.00789 0.02149 0.01632 -0.01512 0.01215 0.01933 -0.09431 -0.30009 0.21800 -0.19512 0.09129 -0.09536 -0.02654 0.02570 -0.04093 -0.16236 0.29085 -0.23134 -0.00344 -0.17893 -0.00321 -0.00653 -0.00594 -0.02094 0.02386 -0.00682 -0.00228 0.01106 -0.00078 -0.04348 -0.04780 0.00448 -0.00091 0.00282 -0.00183 0.00014 -0.00038 0.00006 0.00240 -0.00922 0.01096 -0.00217 -0.00557 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 -21.8490 -1.4653 2.7424 22.0691 -7.6251 -126.7312 -132.5485 12.5198 -17.1424 -5.1102 81.3431 -37.7629 -43.5802 12.5198 -17.1424 -5.1102 -709.3964 12.6530 194.0193 -42.6646 -37.6093 104.0077 -67.5308 20.2163 45.1104 -5.5482 -16494.8034 -1204.7153 -2938.2435 -607.2756 -1496.7827 -936.9629 -261.6173 -1468.4616 -359.3192 -3473.4755 -3377.5592 -672.7727 -7.7308 -467.4246 -285.4175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:23,8,9,10,22,20,17,15,13,12,14,16,18,11,6,7,21,19,5,3,4,2,1/E:(2,3,4)/CRV:17.3,18.3,19.4,21.1,22.1/rA:59OO1OO1N4CCCCCCCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s5;s7;;s12;s12;s13;s14;s15;s16;s1s2s18;s17;s3s4s11;s20;s22;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s22;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4560367 0.0687804 0.0655819 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= 276 276 276 276 276 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 109402 LenC2= 16565 LenP2D= 49391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 1.30D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 276 277 277 278 278 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1060.91722285028 -1060.50914496910 0.408077881179 -1061.31618157852 -0.807036609419 -1061.38109136210 -0.064909783584 -1061.48233718656 -0.101245824464 -1061.52760121864 -0.045264032077 -1061.53326746077 -0.005666242133 -1061.53356790817 -0.000300447393 -1061.53357906906 -0.000011160893 -1061.53358418345 -0.000005114391 -1061.53374488934 -0.000160705885 -1061.53374739044 -0.000002501100 -1061.53374666621 0.000000724224 -1061.53374756267 -0.000000896461 -1061.53374759715 -0.000000034478 -1061.53374759804 -0.000000000889 -1061.53374759812 -0.000000000080 -1061.53374759811 0.000000000015 -1061.53374760 18 1.056949825636e+03 -6.396281815872e+03 2.306640407499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295904 IEndB= 295904 NGot= 402653184 MDV= 402465427 LenX= 402465427 LenY= 402373782 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.59604709e+00 -5.76494701e-01 1.07892627e+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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000300452 -0.000713227 -0.023657738 0.023278206 -0.000485435 0.065474379 -0.030565140 0.002339579 0.007279617 0.035718334 0.000599440 -0.062404790 -0.005241385 0.002823516 0.004666716 -0.016042830 -0.002281790 -0.017541334 -0.002769043 -0.002887657 0.009826351 -0.021367878 0.006976954 0.002837604 0.002367308 -0.019966056 0.011365166 0.024253924 0.012986002 0.012857411 0.020968121 -0.022008136 0.003667012 -0.001325691 0.003320579 0.003252781 0.002201456 -0.002524684 -0.005025438 0.000986830 -0.003157678 -0.000139367 -0.001542996 0.003297477 0.004732476 0.006937187 0.002506589 -0.004102533 0.002331390 -0.002819571 -0.005028593 -0.003692782 0.016108094 -0.013000504 -0.017877783 0.007435068 -0.054466680 -0.000397135 0.002866236 0.005035495 -0.020447009 -0.003020198 0.042431360 0.001221950 -0.000173042 0.000091984 0.005495095 0.000391105 0.004233306 0.009006616 0.004833921 0.011511989 0.001448477 -0.006355896 0.010317139 -0.004773043 0.001100476 -0.007056348 0.006598229 -0.003134287 -0.000809121 0.006846141 -0.001758576 -0.000793355 0.006814437 -0.002262172 -0.001528477 -0.000290764 0.006100643 -0.002967519 -0.003116883 0.005675112 -0.002220868 -0.000292539 0.006256746 -0.004395354 -0.005314341 -0.004424310 -0.003037387 -0.006643066 -0.004303809 -0.002203571 -0.012101122 -0.001446290 -0.002679860 -0.010188900 0.005799399 0.002482694 -0.001346725 0.005473957 -0.001804124 0.000196291 0.001326716 -0.000355664 -0.000792628 -0.001806125 0.000779470 -0.000809502 -0.001802710 0.000924420 0.000407016 0.001404432 -0.000938086 0.000118033 0.001163101 -0.001539343 0.001474292 -0.000602305 -0.001148848 0.000228224 0.001613147 -0.000552869 -0.000763896 -0.001827326 0.000805284 -0.000650419 -0.000473164 0.001037340 -0.001836246 -0.000157829 0.002687863 -0.000727463 -0.001817741 0.001031926 0.000500812 0.001613024 -0.000841269 0.000329988 -0.003286680 0.009774223 0.002972855 -0.004933058 0.001447833 -0.000732190 -0.002004536 0.000835842 0.000445001 0.001791727 -0.000814861 -0.001254540 -0.000988170 0.000213732 -0.000512990 0.001042037 -0.000896963 -0.001182037 -0.006663649 -0.000952035 0.002026862 0.003071337 -0.005517471 0.004379424 0.000781267 0.004811364 0.005346919 -0.000611574 0.002007591 0.065474379 0.011426828 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1061.55878063257 -1061.55880120881 -0.000020576243 -1061.55880045764 0.000000751173 -1061.55880132733 -0.000000869691 -1061.55880133695 -0.000000009620 -1061.55880134141 -0.000000004464 -1061.55880134164 -0.000000000227 -1061.55880134167 -0.000000000033 -1061.55880134167 0.000000000004 -1061.55880134 9 1.056161806265e+03 -6.463843677403e+03 2.340912328478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295904 IEndB= 295904 NGot= 402653184 MDV= 402465427 LenX= 402465427 LenY= 402373782 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.931682 -18.928454 -18.889014 -18.884619 -14.290892 -10.157867 -10.151705 -10.120789 -10.110543 -10.105615 -10.104632 -10.095525 -10.053672 -10.015842 -9.989430 -9.969859 -9.954234 -9.946001 -9.937686 -9.932255 -9.927201 -9.926401 -9.915006 -1.134929 -1.131130 -1.089415 -1.057845 -1.055752 -0.888511 -0.840544 -0.835677 -0.828068 -0.823781 -0.785614 -0.764063 -0.750438 -0.732616 -0.714327 -0.696437 -0.679484 -0.655972 -0.646924 -0.636454 -0.625900 -0.617091 -0.613680 -0.586269 -0.569118 -0.565126 -0.559815 -0.556879 -0.551952 -0.551389 -0.538234 -0.537094 -0.528979 -0.522429 -0.522166 -0.517773 -0.516353 -0.512823 -0.509876 -0.498104 -0.491597 -0.483480 -0.473185 -0.467910 -0.459470 -0.454552 -0.443259 -0.438479 -0.432309 -0.425664 -0.411579 -0.407526 -0.403592 -0.394546 -0.388272 -0.385386 -0.380038 -0.361814 -0.359407 -0.357133 -0.352530 -0.347974 -0.340752 -0.338363 -0.325369 -0.321618 -0.313752 -0.306651 -0.175410 -0.172117 -0.138779 -0.094163 -0.090988 -0.088681 -0.083304 -0.083056 -0.066531 -0.054438 -0.039728 -0.026660 -0.022735 -0.013464 -0.010662 -0.005711 -0.002262 0.003655 0.011468 0.015255 0.020682 0.028328 0.032406 0.036657 0.037354 0.041266 0.048349 0.051677 0.054289 0.057568 0.062546 0.063893 0.068397 0.072039 0.078544 0.083587 0.088627 0.091403 0.095798 0.097222 0.099935 0.108445 0.110005 0.112552 0.120237 0.122823 0.124804 0.127707 0.132777 0.138037 0.141984 0.142120 0.143768 0.146361 0.149469 0.152662 0.153896 0.158351 0.161681 0.165645 0.172670 0.174029 0.178204 0.184631 0.192478 0.194325 0.197456 0.207939 0.209123 0.210337 0.215545 0.221472 0.225309 0.230645 0.241802 0.242432 0.245206 0.249789 0.259080 0.261246 0.263400 0.270371 0.280030 0.281480 0.287686 0.294918 0.297844 0.301427 0.321942 0.323482 0.328991 0.331854 0.342453 0.355752 0.356995 0.364335 0.374788 0.378718 0.390982 0.396116 0.400938 0.403685 0.412535 0.428691 0.448973 0.454837 0.456815 0.460057 0.473119 0.483776 0.485717 0.494349 0.516490 0.531524 0.540900 0.552671 0.560556 0.567273 0.579436 0.592732 0.615739 0.648513 0.660309 0.684067 0.697900 0.707085 0.719005 0.737462 0.754397 0.768874 0.774346 0.782851 0.797703 0.804945 0.814414 0.830872 0.841850 0.850875 0.858437 0.882860 0.893116 0.898017 0.902002 0.914452 0.920321 0.925741 0.934696 0.945572 0.950443 0.960504 0.963632 0.968457 0.972827 0.986403 0.993466 1.000936 1.023244 1.037602 1.044949 1.047187 1.048675 1.059802 1.071036 1.074090 1.088496 1.094500 1.106823 1.115989 1.120651 1.122694 1.128801 1.140315 1.152444 1.163117 1.181258 1.195538 1.226503 1.233390 1.241166 1.276320 1.318250 1.384815 1.402903 1.489778 1.492174 1.567407 1.595423 1.656954 22.253720 22.292360 22.328008 22.398587 22.410736 22.427866 22.435563 22.472205 22.488613 22.508684 22.518164 22.543129 22.564818 22.585046 22.604578 22.622315 22.634823 22.642579 31.287982 41.330184 41.397284 41.423525 41.428539 29.115582 29.116371 29.116499 29.116653 22.050203 15.957883 15.956814 15.958954 15.956238 15.955880 15.955913 15.955525 15.954753 15.955559 15.957939 15.957888 15.957953 15.958104 15.958098 15.958152 15.958375 15.958833 15.957682 2.458153 2.508936 1.812715 2.775438 2.859067 1.577450 1.424880 1.424982 1.436818 1.499542 1.377073 1.418580 1.562685 1.430148 1.546372 1.522052 1.643250 1.524514 1.374030 1.261441 1.317112 1.386535 1.391180 1.307540 1.241553 1.276172 1.360342 1.396572 1.289224 1.254701 1.615008 1.305627 2.006591 1.316480 1.648420 1.344782 1.204602 1.258859 1.372938 1.310046 1.313436 1.421747 1.170547 1.455332 1.226680 2.061136 1.397318 1.202959 1.816135 1.230664 1.136223 1.184934 1.201755 2.370017 2.016825 1.344250 1.302855 1.337167 1.161940 1.360500 2.170099 2.409337 1.071995 1.181599 1.049360 1.178714 1.022318 1.496805 2.219496 2.284845 1.732269 1.824209 1.794554 1.731920 1.817608 1.649875 1.681507 1.347066 1.291038 1.376961 1.033690 1.374994 1.069710 1.391608 1.224433 1.637489 1.176108 1.578278 1.568407 1.308680 1.391975 2.031568 1.210195 1.285385 1.080380 1.370629 1.303841 1.299035 1.433037 1.367971 1.101531 1.432167 1.311691 1.482525 1.300216 1.443333 1.332902 1.473867 1.270118 1.305868 1.243591 1.252935 1.230526 1.283849 1.391489 1.450449 1.356255 1.266338 1.081291 1.354788 1.101890 1.542580 1.275103 1.197514 1.417227 1.679565 1.614055 1.611461 1.446333 1.438904 1.622075 1.768576 1.468178 1.496054 1.635981 1.011813 1.389638 1.616419 1.639303 1.396919 1.603018 2.186900 1.486931 1.441384 1.411378 1.269834 1.891885 1.796320 1.242718 1.707791 1.997248 1.409049 1.488791 1.565114 1.798063 1.972036 1.630753 1.626502 1.777287 1.883951 1.738949 1.871112 1.887066 2.217143 2.398666 2.925048 1.991799 1.722518 2.489957 2.321182 2.124512 2.457858 2.618983 2.105786 2.089967 2.519745 1.941912 2.137777 2.293931 1.481827 2.057713 2.197014 2.325565 2.384769 2.326674 2.371595 2.333381 2.411694 2.454371 2.474846 2.670098 2.660788 2.438337 2.761168 2.623437 2.799767 2.603220 2.953448 2.960466 2.903188 2.790935 3.039814 2.898038 3.022749 2.759660 2.873937 3.002602 2.908066 2.941655 2.906246 2.805368 2.928929 2.928945 2.658834 3.028932 2.866590 2.820460 2.924962 2.825320 2.979705 2.929909 2.593827 2.574846 2.885980 2.723749 2.677011 2.750868 2.648590 2.574004 2.748025 2.726162 2.599561 2.765786 2.568487 2.617336 2.625222 2.670171 2.578302 2.665585 2.630444 2.707003 2.625748 2.779428 2.781771 2.807279 3.115918 2.914310 2.885590 2.759727 3.928323 3.208037 4.430745 3.264471 5.205753 5.140160 5.267083 57.405636 57.402977 57.386218 57.405355 57.397726 57.398318 57.415794 57.395063 57.415688 57.382810 57.410439 57.405928 57.397491 57.393545 57.387618 57.379230 57.376023 57.371258 80.069070 105.853482 105.846907 105.841498 105.842990 1.056161806265D+03 PT13282S 2017-10-17T18:57:04.000+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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13237 0.85926 0.94810 0.90153 1.11471 1.11291 1.21029 0.30104 0.30861 0.38563 1.13241 0.85924 0.96887 0.84045 1.20036 1.14489 1.08186 0.41618 0.40129 0.18697 1.13230 0.85949 0.94581 0.87958 1.03259 1.26437 1.17328 0.24532 0.52128 0.41135 1.13249 0.85916 0.98154 0.82481 1.28722 1.00522 1.11029 0.40505 0.33974 0.19190 1.15942 0.83087 0.83131 0.75785 1.00191 0.99976 1.00601 0.16301 0.15189 0.17602 1.17436 0.81401 0.73061 0.68618 0.93766 0.97311 0.70893 0.12978 0.26739 -0.00504 1.17439 0.81403 0.74103 0.56880 0.85171 0.80681 0.90559 0.05399 0.00192 0.11929 1.17428 0.81423 0.73468 0.70608 0.73938 0.95461 0.98020 0.05338 0.19772 0.21642 1.17426 0.81424 0.73333 0.70981 0.98268 0.77080 0.92605 0.20688 0.07591 0.18776 1.17424 0.81422 0.72992 0.73012 0.90272 0.85599 0.92757 0.16094 0.13709 0.17975 1.17420 0.81413 0.72450 0.68122 0.94508 0.89002 0.86827 0.22106 0.11880 0.07869 1.17428 0.81421 0.72337 0.61607 0.86536 0.90578 0.89183 0.06062 0.18918 0.14187 1.17429 0.81420 0.72384 0.61361 0.87582 0.90826 0.87762 0.07854 0.19893 0.13169 1.17427 0.81421 0.72239 0.62090 0.87691 0.91158 0.88001 0.07650 0.19266 0.12145 1.17429 0.81420 0.72390 0.61318 0.86831 0.90548 0.88813 0.06942 0.19395 0.14110 1.17429 0.81420 0.72471 0.63275 0.83067 0.91873 0.90955 0.03962 0.20717 0.15916 1.17429 0.81421 0.72424 0.61129 0.87490 0.90696 0.87990 0.06980 0.19094 0.13601 1.17420 0.81417 0.72302 0.67809 0.90037 0.90555 0.89511 0.11299 0.15629 0.16900 1.17466 0.81378 0.81744 0.24066 0.77371 0.78409 0.89082 0.07596 0.08747 0.04444 1.17430 0.81422 0.72522 0.60631 0.86930 0.90552 0.88528 0.06397 0.18503 0.13098 1.17458 0.81394 0.80986 0.20915 0.80146 0.74004 0.92601 0.06653 0.16162 0.08819 1.17429 0.81427 0.72475 0.59983 0.86909 0.90849 0.88309 0.05873 0.18066 0.14621 1.17422 0.81434 0.72621 0.67408 0.88233 0.91506 0.92247 0.15046 0.21686 0.23040 0.49047 0.17311 0.49820 0.21007 0.50416 0.24124 0.50368 0.21980 0.50397 0.22226 0.50345 0.22485 0.50428 0.21867 0.50550 0.22452 0.50286 0.22255 0.50457 0.23135 0.50511 0.22836 0.48925 0.17958 0.49637 0.23057 0.50132 0.25006 0.51410 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0.46574 0.13014 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.293884 -0.241208 -0.443113 -0.185551 -0.117142 -0.369655 -0.030273 -0.540382 -0.553944 -0.563699 -0.522788 -0.371429 -0.385319 -0.378973 -0.382102 -0.397745 -0.373108 -0.528862 0.285055 -0.353560 0.225682 -0.356339 -0.692752 0.275373 0.301361 0.273003 0.272103 0.267741 0.263927 0.265446 0.278007 0.265807 0.271613 0.258008 0.306069 0.282014 0.256703 0.198116 0.205228 0.186634 0.198777 0.209886 0.186698 0.197026 0.194578 0.234137 0.237410 0.187484 0.192968 0.241605 0.250163 0.187892 0.190911 0.193336 0.196677 0.209132 0.211407 0.219731 0.404118 1.00000 -9.11181382e+00 -1.01964593e+00 -1.41109642e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -23.1599 -2.5917 -0.0359 23.3045 -0.7960 -124.4705 -132.7183 18.5901 -3.5400 -5.0271 85.1989 -38.4756 -46.7234 18.5901 -3.5400 -5.0271 -837.1634 -3.8017 42.7830 -63.8039 -62.8204 77.8679 -76.8255 -27.2546 -0.4824 -0.9478 -13943.2786 -1817.4016 -1065.4137 332.4562 -627.3705 -42.9786 -70.2411 -282.3944 -2.2846 -3293.8558 -3151.6202 -450.2071 -63.7191 -74.8045 64.3141 0 -1061.5588013 2.726E-9 1.349E-5 63.3433142,-28.6056433,-34.7376709,13.8212886,-2.6319142,-3.7375385 C01 [X(C18H36N1O4)] -9.0987294 -0.9825657 0.338939 @ 0.000032291 0.000038756 0.000025587 -0.000022074 -0.000001289 -0.000007925 0.000006031 -0.000003538 -0.000001559 -0.000009194 -0.000003045 -0.000003169 -0.000011595 -0.000002841 -0.000014449 -0.000014957 0.000018021 0.000026959 0.000001417 0.000017056 -0.000001733 0.000000469 -0.000007631 -0.000003610 -0.000001045 -0.000002887 -0.000016480 -0.000005046 -0.000024517 0.000004885 0.000036186 -0.000001022 -0.000016521 0.000013339 -0.000005601 0.000011798 -0.000006987 -0.000000554 -0.000008105 -0.000008255 0.000001697 -0.000019541 0.000006676 0.000000900 0.000007468 0.000047412 -0.000033454 -0.000016554 -0.000011281 0.000002780 0.000000275 -0.000061955 0.000030120 -0.000023415 0.000013606 -0.000089258 -0.000021576 0.000007605 0.000003562 0.000009184 -0.000002193 -0.000002248 0.000016920 -0.000008081 0.000003725 0.000004799 -0.000005191 0.000006954 0.000008920 -0.000010075 -0.000011491 -0.000009335 0.000015875 -0.000015267 -0.000007276 0.000008599 0.000021824 -0.000008960 0.000003006 -0.000002805 0.000004166 0.000000735 -0.000000457 0.000002247 0.000004117 -0.000004651 -0.000001955 0.000000143 0.000008438 0.000008655 -0.000005844 0.000004452 0.000001117 -0.000005118 0.000007108 0.000001337 -0.000004791 0.000003738 -0.000009466 0.000002246 0.000010311 -0.000016796 0.000007628 0.000008372 -0.000002087 -0.000004140 -0.000011135 0.000011411 -0.000003528 0.000004157 0.000009596 0.000004356 0.000002405 -0.000007617 -0.000003686 -0.000001922 -0.000000437 -0.000000426 0.000003083 0.000002322 -0.000001232 0.000004986 -0.000001631 0.000001509 0.000001111 -0.000002158 -0.000003052 -0.000003831 0.000004748 0.000001056 0.000001639 -0.000003131 -0.000000402 -0.000002228 0.000004032 -0.000012580 -0.000000604 -0.000003012 -0.000002554 -0.000003186 0.000004346 0.000002672 0.000003811 0.000005028 -0.000001638 0.000006195 0.000000573 0.000013355 -0.000001351 -0.000001987 -0.000003030 0.000001867 -0.000005642 0.000000886 -0.000002116 0.000007451 -0.000001164 0.000003691 0.000001848 0.000000795 0.000006145 0.000008289 0.000000037 0.000005673 0.000004769 0.000001425 0.000000449 0.000010957 0.000000576 0.000003334 0.000006104 -0.000000915 0.000007623 0.000008773 -0.000002022 -0.000005056 0.000011564 294.1968999999998 AuxInfo=1/0/N:23,8,9,10,22,20,17,15,13,12,14,16,18,11,6,7,21,19,5,3,4,2,1/E:(2,3,4)/CRV:17.3,18.3,19.4,21.1,22.1/rA:59OO1OO1N4CCCCCCCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s5;s7;;s12;s12;s13;s14;s15;s16;s1s2s18;s17;s3s4s11;s20;s22;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s22;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000191007 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C18H36NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1968999999998 1 1 AuxInfo=1/0/N:23,8,9,10,22,20,17,15,13,12,14,16,18,11,6,7,21,19,5,3,4,2,1/E:(2,3,4)/CRV:17.3,18.3,19.4,21.1,22.1/rA:59OO1OO1N4CCCCCCCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s5;s7;;s12;s12;s13;s14;s15;s16;s1s2s18;s17;s3s4s11;s20;s22;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s22;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7410.inp" -scrdir="/scratch/" chk=000191007-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000191007 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000224 0.000073 0.078286 0.022568 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.709426e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2005.2107712567 302 696 302 91 91 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 59 59 59 1.00e+00 60 F C18H36NO4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:23,8,9,10,22,20,17,15,13,12,14,16,18,11,6,7,21,19,5,3,4,2,1/E:(2,3,4)/CRV:17.3,18.3,19.4,21.1,22.1/rA:59OO1OO1N4CCCCCCCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s5;s7;;s12;s12;s13;s14;s15;s16;s1s2s18;s17;s3s4s11;s20;s22;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s22;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4560367 0.0687804 0.0655819 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= 109402 LenC2= 16565 LenP2D= 49391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 1.30D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 276 276 277 277 278 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1060.94110794847 -1061.04622015050 -0.105112202030 -1061.24491176327 -0.198691612774 -1059.97568178778 1.269229975494 -1061.45281789638 -1.477136108599 -1061.52235131057 -0.069533414192 -1061.55660877211 -0.034257461537 -1061.55814089770 -0.001532125588 -1061.55831122319 -0.000170325498 -1061.55834421953 -0.000032996332 -1061.55834856112 -0.000004341596 -1061.55873966754 -0.000391106422 -1061.55874174686 -0.000002079315 -1061.55874078224 0.000000964615 -1061.55874218358 -0.000001401340 -1061.55874228779 -0.000000104202 -1061.55874229041 -0.000000002625 -1061.55874229042 -0.000000000008 -1061.55874229051 -0.000000000096 -1061.55874229 19 1.056161914735e+03 -6.463843766325e+03 2.340912338043e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296416 IEndB= 296416 NGot= 402653184 MDV= 402464915 LenX= 402464915 LenY= 402373270 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 402652288 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= 620000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 2.10D+02 5.02D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 1.03D+02 3.88D+00. 177 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 1.62D-01 7.46D-02. 175 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 5.04D-05 4.11D-04. 74 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 2.68D-09 2.69D-06. 3 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 1.35D-13 3.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 783 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.979 -1.966 192.631 7.959 -2.013 186.019 344.753 12.507 318.847 18.086 -15.616 333.427 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8725.600S 2017-10-17T19:33:47.000+02:00 -18.93167 -18.92845 -18.88902 -18.88463 -14.29089 -10.15787 -10.15170 -10.12079 -10.11054 -10.10561 -10.10463 -10.09552 -10.05368 -10.01584 -9.98943 -9.96986 -9.95423 -9.94600 -9.93769 -9.93226 -9.92720 -9.92640 -9.91501 -1.13493 -1.13113 -1.08941 -1.05784 -1.05575 -0.88851 -0.84054 -0.83568 -0.82807 -0.82378 -0.78561 -0.76406 -0.75044 -0.73262 -0.71432 -0.69644 -0.67948 -0.65597 -0.64692 -0.63645 -0.62590 -0.61709 -0.61368 -0.58627 -0.56912 -0.56513 -0.55982 -0.55688 -0.55195 -0.55139 -0.53824 -0.53709 -0.52898 -0.52243 -0.52217 -0.51777 -0.51635 -0.51282 -0.50987 -0.49810 -0.49159 -0.48348 -0.47318 -0.46791 -0.45947 -0.45455 -0.44327 -0.43848 -0.43231 -0.42567 -0.41158 -0.40753 -0.40359 -0.39455 -0.38827 -0.38539 -0.38004 -0.36182 -0.35941 -0.35713 -0.35253 -0.34798 -0.34075 -0.33836 -0.32537 -0.32162 -0.31376 -0.30665 -0.17540 -0.17213 -0.13877 -0.09416 -0.09098 -0.08868 -0.08330 -0.08305 -0.06653 -0.05444 -0.03972 -0.02666 -0.02272 -0.01346 -0.01065 -0.00571 -0.00226 0.00365 0.01146 0.01525 0.02068 0.02833 0.03240 0.03665 0.03735 0.04125 0.04834 0.05167 0.05428 0.05757 0.06255 0.06389 0.06839 0.07204 0.07854 0.08358 0.08862 0.09139 0.09579 0.09722 0.09993 0.10843 0.11000 0.11254 0.12023 0.12282 0.12481 0.12771 0.13278 0.13803 0.14199 0.14212 0.14377 0.14636 0.14947 0.15267 0.15389 0.15835 0.16168 0.16564 0.17267 0.17402 0.17820 0.18463 0.19247 0.19432 0.19746 0.20794 0.20911 0.21034 0.21553 0.22144 0.22530 0.23064 0.24179 0.24243 0.24519 0.24980 0.25908 0.26126 0.26341 0.27036 0.28002 0.28148 0.28768 0.29493 0.29784 0.30142 0.32194 0.32348 0.32898 0.33184 0.34243 0.35575 0.35698 0.36433 0.37478 0.37872 0.39098 0.39611 0.40092 0.40366 0.41254 0.42869 0.44897 0.45484 0.45682 0.46005 0.47311 0.48377 0.48570 0.49435 0.51648 0.53151 0.54090 0.55265 0.56056 0.56727 0.57942 0.59272 0.61574 0.64850 0.66030 0.68404 0.69788 0.70709 0.71899 0.73747 0.75440 0.76889 0.77434 0.78285 0.79772 0.80495 0.81441 0.83087 0.84187 0.85088 0.85844 0.88287 0.89311 0.89801 0.90200 0.91445 0.92032 0.92574 0.93470 0.94558 0.95044 0.96050 0.96364 0.96846 0.97283 0.98641 0.99347 1.00094 1.02324 1.03760 1.04495 1.04718 1.04867 1.05980 1.07104 1.07409 1.08850 1.09451 1.10682 1.11600 1.12065 1.12269 1.12881 1.14033 1.15244 1.16313 1.18125 1.19554 1.22651 1.23339 1.24116 1.27632 1.31825 1.38481 1.40290 1.48978 1.49218 1.56741 1.59540 1.65698 22.25372 22.29236 22.32801 22.39859 22.41074 22.42787 22.43557 22.47220 22.48862 22.50868 22.51817 22.54313 22.56482 22.58505 22.60458 22.62232 22.63483 22.64258 31.28798 41.33019 41.39729 41.42352 41.42854 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.293839 -0.241166 -0.443087 -0.185522 -0.117276 -0.369378 -0.030502 -0.540304 -0.553901 -0.563674 -0.522777 -0.371380 -0.385352 -0.378878 -0.382099 -0.398022 -0.373122 -0.528763 0.285066 -0.353545 0.225593 -0.356318 -0.692760 0.275329 0.301323 0.273040 0.272089 0.267719 0.263918 0.265449 0.278002 0.265789 0.271609 0.258011 0.306078 0.282023 0.256727 0.198105 0.205214 0.186642 0.198779 0.209875 0.186688 0.197031 0.194574 0.234241 0.237464 0.187490 0.192964 0.241558 0.250102 0.187886 0.190910 0.193339 0.196683 0.209123 0.211411 0.219724 0.404097 1.00000 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 O O O O N C C C C C C C C C C C C C C C C C C -0.293839 -0.241166 -0.038990 -0.185522 -0.117276 0.207273 0.242539 0.263422 0.255338 0.272025 0.015973 0.031939 0.000069 0.017685 0.009506 0.073683 0.007332 -0.037103 0.285066 0.025251 0.225593 0.033704 -0.052502 1.00000 9.09376064e+00 6.42619376e-01 8.69514547e-01 2.60979175e+02 -1.96578778e+00 1.92630786e+02 7.95878376e+00 -2.01320498e+00 1.86019372e+02 -38.1160 -7.4166 -5.4157 -0.0006 0.0008 0.0014 2.2602 10.5371 11.1655 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -36.3021 -5.6730 10.3233 20.3050 26.4110 39.4023 41.2761 48.0919 56.1166 65.3847 72.5735 81.8522 94.5848 107.8545 121.1052 123.7543 139.8678 143.4778 165.8060 183.5189 192.1842 218.4853 220.9442 230.3946 237.3088 262.7054 266.9054 292.5089 302.7959 349.1252 351.0141 374.8318 390.0756 405.9425 423.9744 436.4564 454.9611 462.4646 483.4208 493.0140 506.6181 533.2506 589.9854 638.6917 670.4625 688.0176 716.2060 720.0945 728.4572 733.2608 761.9963 776.1322 805.9274 814.6251 859.8553 865.1837 875.2134 888.5170 892.9162 904.7821 933.3596 940.7797 945.7961 971.1103 983.7384 996.8618 1004.1725 1007.2532 1016.2391 1035.3765 1048.3718 1050.1048 1068.2730 1072.5581 1079.2443 1081.6998 1088.1579 1093.2615 1116.5076 1119.2249 1128.4302 1156.2288 1184.0173 1195.3862 1197.7738 1211.1982 1215.3793 1218.9460 1222.5503 1247.9099 1252.4501 1256.3229 1263.3741 1274.4135 1278.3415 1286.6670 1288.7397 1290.6015 1294.5466 1297.0987 1307.5674 1309.7520 1320.0747 1331.3563 1344.9827 1353.9310 1356.2818 1357.3649 1359.9888 1389.0297 1391.3175 1424.1051 1429.1846 1431.0802 1445.2500 1446.3917 1452.3347 1457.9856 1458.7022 1461.4390 1462.8200 1463.9985 1467.1926 1467.4110 1469.3885 1472.8614 1476.2415 1478.8840 1484.4752 1486.4399 1487.7784 1490.0645 1506.3391 1642.4232 1691.6317 2944.7715 2948.7827 2950.4467 2952.5764 2957.7868 2963.4835 2968.1837 2973.0834 2983.4392 2988.4156 2995.1583 2995.9581 3003.6250 3009.8877 3013.0103 3018.0288 3020.6777 3021.6613 3024.7957 3028.8188 3030.5803 3041.0409 3049.8726 3059.8310 3068.8667 3073.5491 3093.9702 3103.7758 3125.2131 3137.4096 3140.9330 3144.8056 3146.1150 3150.3933 3152.3328 3510.8603 1.5182 5.1286 4.4657 3.4550 3.7328 9.6506 5.1281 3.6218 2.4831 2.3725 3.6377 4.4695 3.5362 1.8603 3.4230 2.3761 2.3797 2.4992 2.3632 4.6283 1.2517 3.8511 1.1234 3.3888 2.3743 2.7952 1.3695 1.1564 2.4375 2.8163 2.3183 3.1049 3.3063 2.7567 2.5270 1.9518 2.9950 2.9988 3.2835 3.1770 2.6133 3.7783 4.1379 1.4226 2.6133 3.5371 1.0625 1.1002 2.8603 1.2972 1.2619 3.9790 2.3384 1.6200 2.8378 1.6524 2.3990 1.9077 2.2972 2.5975 2.4719 1.7825 2.2448 2.4834 2.5962 2.6478 2.2278 2.0559 1.9231 1.8692 3.0478 1.2000 2.6080 1.8040 2.4700 2.0544 2.0660 1.6676 1.4174 2.3911 1.8578 1.9823 1.7421 1.3952 1.3975 1.4168 1.4762 1.6452 1.3277 1.3361 1.8574 1.3023 1.6066 1.2323 1.0327 1.0786 1.2797 1.1603 1.0997 1.5001 1.5147 1.2024 1.3526 1.3879 1.4545 1.6879 1.6155 1.4091 1.5564 1.2156 1.3076 1.1496 1.1374 1.0926 1.1024 1.0873 1.0491 1.0761 1.0734 1.0682 1.0733 1.0713 1.1038 1.0930 1.0480 1.0811 1.0431 1.0842 1.0914 1.0510 1.0923 1.0531 1.0528 10.2611 8.9792 1.0620 1.0589 1.0591 1.0593 1.0596 1.0595 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1.3184 1.3566 1.3403 1.3038 1.3477 1.3457 1.3441 1.3532 1.3529 1.4000 1.3867 1.3331 1.3818 1.3394 1.3971 1.4171 1.3682 1.4245 1.3777 1.4074 16.3085 15.1390 5.4258 5.4246 5.4319 5.4408 5.4616 5.4823 5.4982 5.3967 5.7469 5.7723 5.7212 5.6822 5.8547 5.7510 5.6807 5.9204 5.7388 5.5508 5.5666 5.5910 5.9778 6.0188 5.8126 6.0898 6.1076 6.1185 6.2127 6.2389 6.3649 6.4143 6.4258 6.4392 6.4474 6.4646 6.4747 7.7288 0.0635 1.4526 2.9156 0.9123 0.9851 1.2530 1.7512 0.8199 0.5080 0.3789 1.7831 0.2922 2.7689 0.1346 1.4741 0.1425 0.4456 0.1675 1.1240 4.6962 0.8394 0.7567 0.0094 3.9745 0.5826 4.7990 0.8776 2.9856 3.1255 0.1710 0.7835 1.0655 0.5001 1.1115 0.5892 0.3943 6.5647 1.7056 4.3564 5.2529 22.3344 24.1845 4.6704 126.4958 3.2816 40.2364 16.0986 0.4846 6.0640 13.3961 0.9679 8.3241 14.5008 4.7109 16.9324 3.5167 17.6999 11.9598 50.5347 32.3204 23.9789 9.3289 79.4187 3.2828 36.8434 5.0896 58.9231 21.5657 1.2386 103.7408 11.9385 0.1712 24.7471 76.7956 15.4197 2.8911 102.0069 16.4152 24.6335 9.9613 28.7228 30.6993 1.4567 39.0317 19.0248 6.6878 3.8476 0.8032 28.3305 2.3126 0.3018 4.8716 7.7054 1.8014 0.4143 0.1420 2.8999 0.5848 0.2904 6.1472 13.9177 4.3286 0.9874 6.4836 1.5235 0.7036 0.2048 7.3035 1.0537 11.3575 7.7871 14.8622 8.1000 12.6098 24.8733 14.2619 1.5168 0.9134 0.1421 0.6766 0.4776 5.3941 8.2064 8.5447 9.2784 2.0308 13.1518 1.8881 4.6475 39.6117 32.5853 45.8189 95.9954 152.0600 260.4106 18.4070 1.4218 5.6571 0.4415 1.3778 51.9330 156.6061 38.0276 3.2392 1.5156 9.3363 21.5809 1.1523 10.3216 12.9469 5.5566 12.3032 9.5706 3.3118 8.4079 0.5749 174.6088 3.5071 55.0990 93.5404 50.2458 15.2197 1.1822 1.3424 0.8569 0.1226 2.5669 4.1957 12.2710 2.1520 53.8189 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.02 0.00 -0.02 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.01 0.03 0.02 -0.02 -0.05 -0.02 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