Gaussian 09 GINC-KIMIK2070 CBGUSER 000073467 EM64L-G09RevD.01 7-Jun-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 364.1758999999998 0 1 AuxInfo=1/0/N:18,27,15,26,24,12,17,16,23,11,13,22,21,20,25,14,19,9,4,7,6,5,10,8,2,3,1/CRV:5.3,7.3,8.3,15.3,19.1,23.1/rA:51OOOO1OOOOOO1CCCCCC3C3CCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s1s2s11;s12;s4s13s15;s13;s12;s1s3;s5s19;s6s20;s7s21;s3s22;s2s17;s8s10s17;s9s23;s8;s11;s12;s13;s14;s15;s15;s18;s18;s18;s19;s20;s21;s22;s23;s24;s26;s26;s5;s6;s7;s9;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24728.inp" -scrdir="/scratch/" chk=000073467.chk nprocshared=4 mem=3GB #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 000073467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 11 12 12 12 13 13 13 14 15 15 15 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 26 26 27 27 27 14 19 14 24 19 23 16 20 45 21 46 22 47 25 27 26 48 25 12 13 14 28 15 18 29 16 17 30 31 16 32 33 24 25 34 35 36 20 37 21 38 22 39 23 40 26 41 42 43 44 49 50 51 1.4277 1.4272 1.4338 1.3703 1.4258 1.4286 1.2251 1.4274 0.9724 1.4284 0.9725 1.4253 0.9725 1.3575 1.4312 1.4159 0.9723 1.2218 1.5434 1.5395 1.5447 1.0985 1.5346 1.5307 1.096 1.5189 1.487 1.0958 1.0995 1.5108 1.0927 1.0943 1.3377 1.4635 1.0945 1.0954 1.095 1.5286 1.0996 1.5288 1.0966 1.5288 1.097 1.5305 1.0969 1.5254 1.0986 1.0819 1.0951 1.0942 1.0942 1.0933 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 19 20 21 22 25 26 12 12 12 13 13 14 11 11 11 15 15 18 11 11 11 16 16 17 1 1 1 2 2 11 12 12 12 16 16 32 4 4 13 13 13 24 12 12 12 34 34 35 1 1 1 3 3 20 5 5 5 19 19 21 6 6 6 20 20 22 7 7 7 21 21 23 3 3 3 22 22 26 2 2 17 8 8 10 9 9 9 23 23 43 8 8 8 49 49 50 1 2 3 5 6 7 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 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 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 19 24 23 45 46 47 27 48 13 14 28 14 28 28 15 18 29 18 29 29 16 17 30 17 30 30 2 11 31 11 31 31 16 32 33 32 33 33 13 15 15 24 25 25 34 35 36 35 36 36 3 20 37 20 37 37 19 21 38 21 38 38 20 22 39 22 39 39 21 23 40 23 40 40 22 26 41 26 41 41 17 42 42 10 17 17 23 43 44 43 44 44 49 50 51 50 51 51 111.2823 114.3722 112.5536 108.0804 107.3272 107.9931 115.4152 107.1783 104.5281 112.3445 110.7196 111.0124 110.0607 108.1653 104.4727 111.9223 111.7056 111.2814 110.0314 107.4662 101.624 112.0541 108.5649 113.5855 107.9871 112.3812 109.4769 107.9532 109.6939 112.6255 107.7012 109.3707 103.022 112.9267 111.0844 110.8504 108.4618 110.2181 124.7156 123.1403 112.1429 122.4883 119.8442 117.476 112.3187 110.3791 110.5283 107.6751 108.0262 107.7498 109.7366 107.9341 109.7295 110.5207 109.6994 109.1938 108.258 109.3845 106.8089 111.3365 110.6406 110.2781 109.4561 108.0188 106.3761 111.2195 111.0329 110.5682 109.3091 109.3028 107.3856 110.7869 109.3793 110.6046 109.9449 107.5445 108.4922 111.7304 111.0535 107.9472 125.3689 109.7774 124.8092 127.5997 108.74 123.6603 108.572 107.7125 108.7368 110.8538 111.5508 109.3111 110.2522 108.1119 110.216 108.7511 110.7062 108.7368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 14 14 14 24 24 24 14 14 23 23 23 19 19 19 45 45 45 46 46 46 47 47 47 27 27 25 25 25 48 48 48 13 13 13 14 14 14 28 28 28 12 12 12 14 14 14 28 28 28 12 12 12 13 13 13 28 28 28 11 11 11 18 18 18 29 29 29 11 11 11 15 15 15 29 29 29 11 11 17 17 30 30 11 11 16 16 30 30 12 12 32 32 33 33 13 13 25 25 13 13 24 24 1 1 1 3 3 3 37 37 37 5 5 5 19 19 19 38 38 38 6 6 6 20 20 20 39 39 39 7 7 7 21 21 21 40 40 40 3 3 3 22 22 22 41 41 41 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 14 14 14 19 19 19 14 14 14 24 24 19 19 19 23 23 23 20 20 20 21 21 21 22 22 22 25 25 27 27 27 26 26 26 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 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 17 17 17 17 17 17 16 16 16 16 16 16 24 24 24 24 25 25 25 25 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 2 11 31 3 20 37 1 11 31 17 42 1 20 37 22 26 41 19 21 38 20 22 39 21 23 40 10 17 49 50 51 23 43 44 15 18 29 15 18 29 15 18 29 16 17 30 16 17 30 16 17 30 1 2 31 1 2 31 1 2 31 16 32 33 16 32 33 16 32 33 34 35 36 34 35 36 34 35 36 4 15 4 15 4 15 24 25 24 25 24 25 4 13 4 13 4 13 2 42 2 42 8 10 8 10 5 21 38 5 21 38 5 21 38 6 22 39 6 22 39 6 22 39 7 23 40 7 23 40 7 23 40 3 26 41 3 26 41 3 26 41 9 43 44 9 43 44 9 43 44 -86.5459 150.5293 31.4321 -89.2019 150.2966 31.4036 -166.3071 -46.2003 74.4776 17.718 -164.6179 178.9038 -62.1759 58.28 63.2054 -174.9374 -58.4178 -61.1681 60.3142 179.6608 -57.0428 -178.279 62.9931 -62.1517 59.2587 179.2847 0.0073 -179.9711 -61.1291 -179.8918 61.3836 -179.6608 -59.5589 58.7948 38.6209 -81.9056 157.5353 -81.8433 157.6302 37.0711 157.1021 36.5757 -83.9835 -32.5189 -154.1254 81.1632 88.8299 -32.7766 -157.488 -151.4474 86.9462 -37.7653 -68.1546 170.8639 51.1478 175.2029 54.2213 -65.4947 54.3554 -66.6262 173.6577 -27.8079 -147.4434 88.1379 93.1453 -26.4901 -150.9089 -147.8514 92.5132 -31.9056 59.909 -179.9176 -60.8154 -56.5701 63.6033 -177.2945 -177.0961 -56.9227 62.1795 -164.7319 15.6415 -44.1949 136.1785 81.1552 -98.4714 5.7338 -169.1082 -108.7278 76.4302 128.3035 -46.5385 -172.0936 7.5398 -51.0333 128.6001 70.1002 -110.2664 3.476 -173.8466 178.4335 1.111 25.0729 -154.9065 -150.0239 29.9967 -65.8404 173.8889 50.8819 174.1509 53.8802 -69.1267 53.3933 -66.8774 170.1156 72.5398 -168.1801 -44.6021 -167.8563 -48.5762 75.0019 -44.6419 74.6382 -161.7838 -69.8024 169.6899 47.5118 170.063 49.5553 -72.6228 46.2203 -74.2874 163.5345 -176.4005 64.2692 -56.3188 -55.889 -175.2194 64.1927 65.5706 -53.7597 -174.3477 58.7874 -59.3409 178.5912 179.5267 61.3985 -60.6694 -58.089 -176.2172 61.7149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 306 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 113214 LenC2= 18127 LenP2D= 55321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.15D-03 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00309 0.00363 0.00394 0.00489 0.00624 0.00640 0.00734 0.00844 0.01055 0.01110 0.01243 0.01280 0.01405 0.01446 0.01476 0.01540 0.01636 0.02140 0.02282 0.02598 0.02704 0.03054 0.03213 0.04092 0.04168 0.04281 0.04432 0.04538 0.04677 0.04844 0.04863 0.04992 0.05082 0.05218 0.05222 0.05412 0.05449 0.05552 0.05662 0.05719 0.05799 0.05967 0.06021 0.06117 0.06212 0.06305 0.06528 0.06810 0.06885 0.07287 0.07479 0.08012 0.08185 0.08685 0.09132 0.09256 0.10244 0.10284 0.10370 0.10738 0.11127 0.11364 0.12616 0.13516 0.14131 0.15629 0.15712 0.15979 0.15994 0.16003 0.16007 0.16024 0.16050 0.16096 0.16216 0.16328 0.16428 0.17178 0.17382 0.17774 0.18268 0.19075 0.19788 0.20792 0.21089 0.22360 0.22603 0.24454 0.24926 0.25021 0.25073 0.25200 0.26444 0.26754 0.27367 0.27409 0.27810 0.28363 0.28789 0.29201 0.29434 0.29791 0.30391 0.30740 0.31098 0.33109 0.33213 0.33736 0.33827 0.33838 0.33926 0.34032 0.34073 0.34166 0.34209 0.34244 0.34255 0.34272 0.34290 0.34303 0.34330 0.34350 0.34361 0.34453 0.34500 0.35070 0.35796 0.37780 0.39126 0.39851 0.40259 0.41185 0.41292 0.41699 0.43069 0.44028 0.46151 0.48561 0.52200 0.52730 0.52905 0.52954 0.53313 0.55352 0.92725 0.93573 RFO step: Lambda=-1.94013527D-07. 1 2 3 0.00113369 0.00000640 0.00000000 0.00000559 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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1.93067 1.95659 1.90182 1.95644 1.88949 1.81086 1.94266 1.91209 1.96513 1.92876 1.90278 1.80739 1.98227 1.91019 2.02121 1.84086 1.89452 1.83948 1.92499 1.92745 1.96730 1.85282 1.94781 1.85689 1.98445 1.94981 1.91736 1.89862 1.85596 2.19563 2.19576 1.89169 2.10583 2.12394 2.05175 1.95354 1.92950 1.93886 1.87476 1.88284 1.88143 1.85855 1.88756 1.93709 1.91344 1.92001 1.94492 1.96405 1.84665 1.94411 1.89173 1.88573 1.93125 1.95367 1.85217 1.91821 1.95165 1.88527 1.90252 1.92838 1.88173 1.93191 1.91705 1.88899 1.91596 1.88153 1.87500 1.91751 1.97491 1.91194 1.90221 2.17903 1.96010 2.14390 2.13957 1.93419 2.20917 1.86859 1.93704 1.95266 1.91029 1.88213 1.91155 1.92849 1.83033 1.92009 1.94198 1.90475 1.93749 -1.73359 2.42150 0.26036 -1.24577 2.98214 0.84368 -2.82377 -0.72327 1.41421 0.19097 -2.96910 3.10895 -1.13614 1.00846 1.10937 -3.04008 -0.97312 1.03537 3.09815 -1.08538 -0.96064 -3.09421 1.13431 0.85454 2.94965 -1.23769 0.07882 -3.08539 -1.05375 3.13517 1.05055 2.95071 -1.24867 0.89226 0.63054 -1.48714 2.69033 -1.41621 2.74930 0.64358 2.75617 0.63849 -1.46723 -0.58568 -2.79226 1.37078 1.48074 -0.72584 -2.84599 -2.71140 1.36520 -0.75495 -1.25649 2.97603 0.89282 3.02572 0.97505 -1.10816 0.89369 -1.15697 3.04300 -0.42337 -2.53610 1.64629 1.67918 -0.43356 -2.53435 -2.47157 1.69888 -0.40192 1.04368 3.13292 -1.06226 -0.98129 1.10795 -3.08723 -3.12833 -1.03908 1.04892 -2.80292 0.32421 -0.62123 2.50590 1.47372 -1.68233 0.23879 -2.83927 -1.84995 1.35517 2.36767 -0.71039 -3.09203 0.06403 -0.93683 2.21923 1.08817 -2.03896 0.05444 -3.06680 3.13506 0.01382 0.16846 -2.99687 -2.91149 0.20637 -1.20905 3.03809 0.94462 3.05440 1.01834 -1.07512 0.92462 -1.11143 3.07829 1.14495 -3.06255 -0.96915 -3.02785 -0.95216 1.14124 -0.96308 1.11261 -3.07718 -1.11476 3.09467 1.00311 3.03357 0.95981 -1.13175 0.95031 -1.12344 3.06818 -3.10082 1.11149 -1.01478 -0.99858 -3.06946 1.08746 1.07648 -0.99440 -3.12067 1.21675 -0.88420 -2.96247 -2.99178 1.19046 -0.88782 -0.86006 -2.96101 1.24390 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000014 0.009419 0.001132 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.789584e-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 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 11 12 12 12 13 13 13 14 15 15 15 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 26 26 27 27 27 14 19 14 24 19 23 16 20 45 21 46 22 47 25 27 26 48 25 12 13 14 28 15 18 29 16 17 30 31 16 32 33 24 25 34 35 36 20 37 21 38 22 39 23 40 26 41 42 43 44 49 50 51 1.4407 1.4432 1.4981 1.3869 1.4689 1.4842 1.2497 1.4645 0.9909 1.465 0.9913 1.4623 0.9928 1.404 1.4785 1.4712 0.9894 1.2588 1.5669 1.552 1.5328 1.1045 1.5547 1.5446 1.1037 1.5592 1.5106 1.1084 1.1085 1.5379 1.1053 1.109 1.3699 1.4762 1.1068 1.1052 1.1055 1.5344 1.1142 1.5356 1.1098 1.5389 1.1129 1.5451 1.1117 1.5204 1.1111 1.0932 1.1103 1.1079 1.1033 1.0992 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 14 14 19 20 21 22 25 26 12 12 12 13 13 14 11 11 11 15 15 18 11 11 11 16 16 17 1 1 1 2 2 11 12 12 12 16 16 32 4 4 13 13 13 24 12 12 12 34 34 35 1 1 1 3 3 20 5 5 5 19 19 21 6 6 6 20 20 22 7 7 7 21 21 23 3 3 3 22 22 26 2 2 17 8 8 10 9 9 9 23 23 43 8 8 8 49 49 50 1 2 3 5 6 7 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 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 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 19 24 23 45 46 47 27 48 13 14 28 14 28 28 15 18 29 18 29 29 16 17 30 17 30 30 2 11 31 11 31 31 16 32 33 32 33 33 13 15 15 24 25 25 34 35 36 35 36 36 3 20 37 20 37 37 19 21 38 21 38 38 20 22 39 22 39 39 21 23 40 23 40 40 22 26 41 26 41 41 17 42 42 10 17 17 23 43 44 43 44 44 49 50 51 50 51 51 113.661 115.7561 111.4825 108.767 107.9664 107.1223 115.2229 109.367 104.7561 110.6156 112.0994 108.9682 112.0967 108.2636 103.7475 111.3088 109.556 112.5933 110.5129 109.0221 103.5608 113.5732 109.4526 115.825 105.4571 108.537 105.4044 110.287 110.4276 112.7209 106.159 111.6029 106.3917 113.7169 111.6972 109.8699 108.7753 106.3353 125.797 125.81 108.3876 120.6544 121.6921 117.5566 111.9276 110.555 111.0861 107.4158 107.8807 107.7981 106.4771 108.1515 110.9906 109.6328 110.006 111.4405 112.5393 105.81 111.3859 108.3726 108.0363 110.6674 111.9479 106.1106 109.9048 111.8299 108.0132 109.0022 110.4783 107.8306 110.6917 109.8353 108.2207 109.7835 107.7989 107.441 109.8659 113.1618 109.5381 108.9821 124.8513 112.301 122.8389 122.5903 110.8216 126.5747 107.0443 111.0093 111.8548 109.4588 107.8421 109.5292 110.4947 104.8716 110.0141 111.2674 109.1338 111.0075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 14 14 14 24 24 24 14 14 23 23 23 19 19 19 45 45 45 46 46 46 47 47 47 27 27 25 25 25 48 48 48 13 13 13 14 14 14 28 28 28 12 12 12 14 14 14 28 28 28 12 12 12 13 13 13 28 28 28 11 11 11 18 18 18 29 29 29 11 11 11 15 15 15 29 29 29 11 11 17 17 30 30 11 11 16 16 30 30 12 12 32 32 33 33 13 13 25 25 13 13 24 24 1 1 1 3 3 3 37 37 37 5 5 5 19 19 19 38 38 38 6 6 6 20 20 20 39 39 39 7 7 7 21 21 21 40 40 40 3 3 3 22 22 22 41 41 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 14 14 14 19 19 19 14 14 14 24 24 19 19 19 23 23 23 20 20 20 21 21 21 22 22 22 25 25 27 27 27 26 26 26 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 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 17 17 17 17 17 17 16 16 16 16 16 16 24 24 24 24 25 25 25 25 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 2 11 31 3 20 37 1 11 31 17 42 1 20 37 22 26 41 19 21 38 20 22 39 21 23 40 10 17 49 50 51 23 43 44 15 18 29 15 18 29 15 18 29 16 17 30 16 17 30 16 17 30 1 2 31 1 2 31 1 2 31 16 32 33 16 32 33 16 32 33 34 35 36 34 35 36 34 35 36 4 15 4 15 4 15 24 25 24 25 24 25 4 13 4 13 4 13 2 42 2 42 8 10 8 10 5 21 38 5 21 38 5 21 38 6 22 39 6 22 39 6 22 39 7 23 40 7 23 40 7 23 40 3 26 41 3 26 41 3 26 41 9 43 44 9 43 44 9 43 -99.3203 138.743 14.9264 -71.3605 170.8839 48.3496 -161.7798 -41.4301 81.0424 10.9208 -170.1385 178.1125 -65.1157 57.7656 63.5722 -174.1604 -55.7336 59.3123 177.4892 -62.1906 -54.9712 -177.2262 65.0615 48.9356 168.9757 -70.9216 4.4796 -176.7743 -60.3381 179.668 60.2301 169.6815 -70.913 51.7609 36.1379 -85.1924 154.1555 -81.1338 157.5359 36.8838 157.927 36.5967 -84.0553 -33.5323 -159.9851 78.5505 84.8623 -41.5905 -163.055 -155.3232 78.224 -43.2404 -71.9782 170.5178 51.1556 173.3731 55.869 -63.4931 51.2122 -66.2919 174.346 -24.3006 -145.3781 94.262 96.1646 -24.9129 -145.2728 -141.6531 97.2693 -23.0905 59.8041 179.509 -60.8568 -56.2105 63.4944 -176.8713 -179.2305 -59.5256 60.1086 -160.6642 18.5232 -35.651 143.5364 84.3667 -96.4459 13.6749 -162.6573 -106.0196 77.6482 135.6493 -40.6829 -177.0833 3.7295 -53.5716 127.2412 62.4511 -116.7361 3.1375 -175.696 179.6175 0.784 9.6312 -171.6843 -166.81 11.8745 -69.2729 174.0693 54.1179 175.0142 58.3564 -61.595 52.9863 -63.6716 176.3771 65.5949 -175.4774 -55.5374 -173.4858 -54.5581 65.3819 -55.1932 63.7344 -176.3255 -63.8441 177.3276 57.4895 173.8259 54.9976 -64.8405 54.4675 -64.3608 175.8011 -177.6583 63.6736 -58.1443 -57.2134 -175.8814 62.3007 61.668 -57.0001 -178.8179 69.8223 -50.577 -169.6664 -171.3027 68.298 -50.7913 -49.1736 -169.5729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 364.1758999999998 AuxInfo=1/0/N:18,27,15,26,24,12,17,16,23,11,13,22,21,20,25,14,19,9,4,7,6,5,10,8,2,3,1/CRV:5.3,7.3,8.3,15.3,19.1,23.1/rA:51OOOO1OOOOOO1CCCCCC3C3CCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s1s2s11;s12;s4s13s15;s13;s12;s1s3;s5s19;s6s20;s7s21;s3s22;s2s17;s8s10s17;s9s23;s8;s11;s12;s13;s14;s15;s15;s18;s18;s18;s19;s20;s21;s22;s23;s24;s26;s26;s5;s6;s7;s9;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3507051 0.0948147 0.0858458 -18.77682 -18.76928 -18.76805 -18.75605 -18.74832 -10.01995 -10.01961 -10.01929 -9.98553 -9.97490 -9.97223 -9.97013 -9.96966 -9.96805 -9.95576 -9.94246 -9.92109 -9.91794 -9.91686 -9.90805 -9.89860 -9.88804 -1.03687 -1.02664 -1.00877 -0.98016 -0.97488 -0.97159 -0.96334 -0.95453 -0.94987 -0.94539 -0.80192 -0.75320 -0.73682 -0.73248 -0.69760 -0.67430 -0.66165 -0.64970 -0.63030 -0.61133 -0.60111 -0.58561 -0.57025 -0.54830 -0.52787 -0.52058 -0.50971 -0.50721 -0.49882 -0.49440 -0.48320 -0.47992 -0.46984 -0.46441 -0.45590 -0.44624 -0.43226 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10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -1.3638 1.3131 0.2593 1.9109 -167.8687 -148.1647 -160.7543 -4.6693 27.3191 7.3692 -8.9395 10.7646 -1.8251 -4.6693 27.3191 7.3692 308.9173 31.6559 2.4288 -77.2365 1.9287 14.9071 -48.1099 6.3626 -17.0877 -10.3620 -12480.0678 -2213.3283 -1292.4139 -191.5031 259.7496 -129.6841 -46.1675 76.9611 -45.4808 -2243.9891 -2221.2426 -652.8960 -31.1414 133.1686 39.4305 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.1758999999998 AuxInfo=1/0/N:18,27,15,26,24,12,17,16,23,11,13,22,21,20,25,14,19,9,4,7,6,5,10,8,2,3,1/CRV:5.3,7.3,8.3,15.3,19.1,23.1/rA:51OOOO1OOOOOO1CCCCCC3C3CCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s1s2s11;s12;s4s13s15;s13;s12;s1s3;s5s19;s6s20;s7s21;s3s22;s2s17;s8s10s17;s9s23;s8;s11;s12;s13;s14;s15;s15;s18;s18;s18;s19;s20;s21;s22;s23;s24;s26;s26;s5;s6;s7;s9;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3556667 0.0938738 0.0844369 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 303 303 303 303 303 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 113214 LenC2= 18124 LenP2D= 55202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.18D-03 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 300 300 300 300 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1412.10246381572 -1412.04895116775 0.053512647979 -1412.49139375232 -0.442442584572 -1412.45822166137 0.033172090948 -1412.61440392892 -0.156182267548 -1412.63271669852 -0.018312769600 -1412.63369038598 -0.000973687460 -1412.63414845361 -0.000458067633 -1412.63416179916 -0.000013345548 -1412.63408085011 0.000080949052 -1412.63408675361 -0.000005903501 -1412.63408296045 0.000003793155 -1412.63408812264 -0.000005162190 -1412.63408823166 -0.000000109019 -1412.63408823369 -0.000000002028 -1412.63408823377 -0.000000000083 -1412.63408823388 -0.000000000105 -1412.63408823 17 1.408397211619e+03 -8.811063356887e+03 3.240064794962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 402653184 MDV= 402445427 LenX= 402445427 LenY= 402343862 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.36544607e-01 5.16623164e-01 1.02027761e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000132807 0.000268866 -0.000788200 -0.012972259 -0.017382493 -0.001891381 0.019869161 0.020732931 0.018655677 0.030060759 0.010173695 -0.033560194 -0.002903504 -0.024539980 0.022026949 -0.021274361 0.006914192 0.008683777 -0.028264956 0.014685383 -0.001513301 0.009207258 0.010438234 0.018816843 0.032311709 0.001227722 -0.014896305 0.023991843 -0.026997849 -0.040621785 -0.004185901 -0.008525959 0.009736249 -0.011261092 0.007149690 0.004672091 -0.022046810 -0.001620325 0.006255385 0.008043395 0.032833392 0.020287611 -0.003254524 -0.010426371 0.009433983 -0.001827790 0.008702603 0.006050937 0.016335870 0.010137725 0.006657823 -0.001688989 -0.001653964 0.002188800 -0.008948450 -0.012533578 0.011018649 0.006027171 0.008094953 -0.008845531 0.001843409 0.012336802 0.013309667 0.006016874 -0.009123316 -0.000644872 -0.008591614 0.015323507 -0.003341028 -0.010913853 -0.021352575 -0.007594090 -0.038146860 0.014905996 0.019497618 -0.010157973 -0.004993672 0.008276469 0.023290842 0.001579816 -0.002343337 -0.003507318 -0.004311052 0.002861827 -0.005987931 -0.003656222 0.000431712 0.007140375 -0.001492600 0.001217042 -0.001089957 0.003466764 -0.008155550 0.000646231 0.006977857 -0.003007386 -0.004807194 0.005096110 -0.005968149 0.007974410 -0.000173357 -0.000086381 -0.001144730 0.005993684 0.001370211 -0.001285801 -0.003326692 0.006003465 0.002288279 -0.004424207 -0.012644823 -0.000119281 0.001514947 0.002594402 0.010525054 -0.000414184 -0.015878621 -0.002550569 0.001089814 0.002385285 -0.000281588 -0.006195742 -0.012088702 0.006197348 -0.004426367 -0.005390021 -0.008708226 -0.003457210 0.012388068 -0.013173666 -0.007453984 -0.001287509 0.006797834 -0.008867543 -0.015366828 0.002325375 -0.017149645 0.006957381 0.001177254 -0.007784673 -0.016037357 0.003108565 0.015726792 -0.004261149 0.002697214 -0.005993703 -0.004019023 -0.000750149 0.003227203 0.005400648 0.001836310 -0.000321414 -0.006947044 0.040621785 0.012123659 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1412.69050955233 -1412.69053282004 -0.000023267711 -1412.69053210391 0.000000716132 -1412.69063410847 -0.000102004557 -1412.69063734381 -0.000003235347 -1412.69063518775 0.000002156065 -1412.69063767081 -0.000002483062 -1412.69063775767 -0.000000086864 -1412.69063775889 -0.000000001211 -1412.69063775921 -0.000000000326 -1412.69063775926 -0.000000000044 -1412.69063776 11 1.406372722714e+03 -8.757593927159e+03 3.214899113805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 402653184 MDV= 402445427 LenX= 402445427 LenY= 402343862 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.069394 0.073650 0.081490 0.084825 0.095191 0.099386 0.100600 0.103894 0.105488 0.113718 0.116669 0.122688 0.125515 0.128338 0.129965 0.138800 0.140621 0.141862 0.146447 0.151358 0.152802 0.154486 0.158103 0.163861 0.171818 0.173042 0.179371 0.181082 0.184254 0.186280 0.191780 0.199275 0.202884 0.203844 0.211882 0.216189 0.223240 0.231378 0.234919 0.243099 0.245767 0.250644 0.256772 0.259581 0.267030 0.274704 0.283790 0.287207 0.293592 0.299351 0.305873 0.313020 0.316252 0.318134 0.321643 0.332625 0.333990 0.339691 0.346415 0.352686 0.358617 0.364422 0.373517 0.380560 0.386814 0.391339 0.393308 0.398285 0.398794 0.414990 0.420508 0.422291 0.427594 0.434460 0.439336 0.447909 0.454372 0.460778 0.464048 0.472491 0.481867 0.492026 0.502518 0.514316 0.520081 0.525792 0.532188 0.534278 0.547404 0.556057 0.564534 0.573846 0.584502 0.600517 0.612622 0.626161 0.631787 0.643295 0.662360 0.663355 0.684609 0.717802 0.729281 0.731135 0.734951 0.747552 0.768286 0.781877 0.784144 0.797001 0.808362 0.810664 0.828570 0.837479 0.842178 0.848585 0.856504 0.860313 0.865761 0.870715 0.876686 0.888428 0.890106 0.893623 0.906075 0.913055 0.922479 0.928173 0.938098 0.946763 0.956490 0.975403 0.993218 1.002477 1.015216 1.023439 1.027768 1.028740 1.035758 1.050720 1.059269 1.063976 1.071600 1.086737 1.089742 1.098481 1.119347 1.128427 1.141599 1.154871 1.169035 1.181392 1.191896 1.208172 1.209887 1.227159 1.237451 1.247932 1.258242 1.293697 1.307535 1.334925 1.362841 1.377830 1.413730 1.444184 1.480571 1.505915 1.661755 1.664017 1.675285 1.696833 1.704465 1.746696 1.757043 1.765390 1.814289 1.853893 22.340254 22.406487 22.482422 22.496297 22.514609 22.518833 22.533437 22.544891 22.570875 22.597600 22.615850 22.639070 22.647783 22.657197 22.679807 22.691019 22.717585 41.460655 41.474902 41.507010 41.515187 41.526407 41.529176 41.542659 41.549746 41.574360 41.578866 29.115414 29.115761 29.115982 29.116495 29.118092 29.118149 29.118133 29.119049 29.116571 29.117300 15.959403 15.958686 15.956234 15.956171 15.957041 15.957563 15.955198 15.957735 15.958040 15.958464 15.958488 15.955030 15.955814 15.953391 15.958521 15.955080 15.956700 2.364162 2.474308 2.465235 2.442362 2.663981 2.507100 2.617555 2.665830 2.621964 2.810487 1.447618 1.721961 1.815336 1.694159 1.658788 1.613463 1.631415 1.716694 1.641019 1.652845 1.830611 1.761784 1.308269 1.589316 1.406501 1.538509 1.567008 1.581442 1.499136 1.487801 1.419449 1.676472 1.559722 1.582124 1.691822 1.650840 1.484564 1.461203 1.322250 1.323859 1.421721 1.748556 1.847275 1.693609 1.381744 1.425811 1.558238 1.497981 1.604365 1.666279 1.346628 1.570580 1.741954 1.808690 1.692716 2.144441 1.710994 2.147342 1.850498 2.093274 1.889189 1.867836 2.091381 1.720635 1.906491 1.941127 2.263014 2.274709 2.196222 2.300609 2.185272 2.288296 2.269681 2.156506 2.330792 2.144430 1.991260 2.010223 2.019161 1.885644 1.986051 1.737613 2.029260 1.979169 1.993336 2.010390 1.641566 1.434655 1.720492 1.576024 1.636431 1.493475 1.543275 1.755240 1.440717 1.578091 1.858330 1.432313 1.542817 1.489817 1.658296 1.686359 1.668109 1.577262 1.557146 1.620635 1.466327 1.883923 1.755093 1.919582 1.717423 1.801899 1.324828 1.616728 1.322534 1.825378 1.768031 1.906791 1.792450 1.383742 2.088019 1.938705 2.087895 1.738598 1.650111 2.250411 1.803464 1.410552 1.876359 1.543198 2.101996 1.672666 1.652854 1.932366 1.844034 1.659148 1.888495 1.554367 1.933510 1.434116 1.473376 1.657312 1.716127 2.010774 1.713258 1.688525 1.972099 1.799372 1.846598 2.264681 2.046237 2.096969 1.813429 2.141875 2.157266 2.058321 2.360606 2.132513 2.429004 2.057737 2.073733 2.226013 2.016238 2.264102 2.150418 2.119995 2.704236 2.129581 2.337094 2.157455 2.032066 2.282606 2.284310 2.053765 1.996649 2.461953 2.066228 2.406066 1.994984 1.937767 2.452085 2.387081 2.282366 2.481894 2.326810 2.380162 2.147199 2.487014 2.601274 2.442199 2.653380 2.710788 2.590479 2.652855 2.577803 2.645325 2.653758 2.816519 2.700086 2.732352 2.754266 2.869213 2.870232 2.913411 2.868552 2.970251 2.988167 2.932430 3.025536 3.089645 2.806273 2.928339 2.822148 2.731971 2.805557 2.819699 2.859890 2.843941 2.920593 2.897800 2.822444 2.847870 2.701342 2.900135 2.892811 2.806006 2.611179 2.840112 2.905337 2.676920 2.655895 2.644563 2.965446 2.806769 2.765530 2.803732 2.900894 2.892375 2.907237 2.911161 2.825464 2.927385 2.850577 3.179020 3.184539 3.291435 3.179843 2.927546 3.057456 3.212942 3.234308 3.083275 3.320306 3.206318 4.984399 4.733257 4.497616 5.251120 5.133697 5.105798 5.204863 5.138613 5.267943 5.367405 57.410322 57.415466 57.411276 57.400730 57.412543 57.391790 57.399286 57.399484 57.404219 57.392862 57.378470 57.395009 57.393429 57.399234 57.373158 57.405878 57.389410 105.853200 105.851564 105.845833 105.847690 105.845631 105.844050 105.844137 105.843515 105.839576 105.841977 1.406372722714D+03 PT19885.700S Wed Jun 7 04:43:03 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13235 0.85929 0.94535 0.91971 0.95535 1.33952 1.14147 0.12497 0.46578 0.32044 1.13228 0.85936 0.94599 0.88449 1.08244 1.12315 1.25421 0.22313 0.27585 0.40184 1.13230 0.85937 0.94026 0.90673 1.14578 1.07336 1.23338 0.30154 0.25729 0.36015 1.13248 0.85918 0.97757 0.83478 1.10676 1.25950 1.02565 0.30064 0.39550 0.26163 1.13230 0.85947 0.94565 0.90903 1.31747 1.04677 1.09885 0.48550 0.30186 0.29312 1.13229 0.85948 0.94495 0.90734 1.15100 1.06107 1.25193 0.39802 0.25723 0.43561 1.13229 0.85948 0.94483 0.91083 1.14324 1.30895 1.01275 0.39314 0.47863 0.21035 1.13230 0.85935 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19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O O O O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.252843 -0.207803 -0.260633 -0.164719 -0.457543 -0.463978 -0.464383 -0.285040 -0.448483 -0.262993 -0.219513 -0.056971 -0.312905 -0.059932 -0.592416 0.111558 0.262248 -0.757861 -0.030361 -0.162420 -0.158979 -0.102721 0.017873 -0.270524 0.100194 -0.397483 -0.497568 0.277346 0.279083 0.303338 0.259249 0.249944 0.298283 0.222848 0.223474 0.221343 0.226772 0.245198 0.231099 0.223586 0.234362 0.283994 0.200042 0.241210 0.369510 0.372233 0.369061 0.352148 0.237244 0.227768 0.247063 0.00000 -1.25811677e+00 6.77562048e-01 1.53411355e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1978 1.7222 3.8993 5.3289 -158.8230 -151.6180 -162.2804 1.7645 12.9422 -1.1337 -1.2492 5.9558 -4.7066 1.7645 12.9422 -1.1337 75.4244 49.4871 30.5925 -71.2121 23.2785 61.4550 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0.000012609 -0.000044536 0.000039182 0.000050127 0.000091817 0.000016630 -0.000041715 0.000106144 -0.000072416 -0.000008019 -0.000144984 0.000050351 0.000019827 0.000008645 -0.000029322 -0.000084720 -0.000006005 0.000035898 -0.000034874 0.000020834 -0.000051824 0.000013236 -0.000009616 -0.000047179 -0.000006098 -0.000001305 0.000004520 -0.000005359 -0.000001769 -0.000003049 0.000013854 0.000006602 0.000000788 -0.000022486 -0.000014963 -0.000006691 0.000008896 -0.000036791 -0.000000358 0.000009639 -0.000000206 0.000006138 0.000010998 -0.000013427 0.000001092 0.000000208 0.000003225 0.000005543 -0.000001470 -0.000004860 -0.000006389 0.000001165 0.000005374 0.000000573 -0.000000823 -0.000007785 -0.000003269 -0.000023924 -0.000006407 -0.000007989 0.000012832 -0.000023292 0.000013063 0.000012688 0.000027753 -0.000013262 0.000007701 0.000004957 0.000003125 0.000015009 -0.000000245 0.000001293 0.000007280 -0.000015462 -0.000010832 -0.000010386 0.000018827 0.000013280 -0.000009158 0.000005608 0.000005563 -0.000014439 -0.000017113 -0.000039769 0.000008452 -0.000018991 -0.000004067 -0.000026479 -0.000021310 -0.000056085 0.000000889 -0.000003450 0.000008290 -0.000005097 -0.000003853 0.000003039 -0.000001480 -0.000003845 0.000001482 364.1758999999998 AuxInfo=1/0/N:18,27,15,26,24,12,17,16,23,11,13,22,21,20,25,14,19,9,4,7,6,5,10,8,2,3,1/CRV:5.3,7.3,8.3,15.3,19.1,23.1/rA:51OOOO1OOOOOO1CCCCCC3C3CCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s1s2s11;s12;s4s13s15;s13;s12;s1s3;s5s19;s6s20;s7s21;s3s22;s2s17;s8s10s17;s9s23;s8;s11;s12;s13;s14;s15;s15;s18;s18;s18;s19;s20;s21;s22;s23;s24;s26;s26;s5;s6;s7;s9;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000073467 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C17H24O10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.1758999999998 0 1 AuxInfo=1/0/N:18,27,15,26,24,12,17,16,23,11,13,22,21,20,25,14,19,9,4,7,6,5,10,8,2,3,1/CRV:5.3,7.3,8.3,15.3,19.1,23.1/rA:51OOOO1OOOOOO1CCCCCC3C3CCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s1s2s11;s12;s4s13s15;s13;s12;s1s3;s5s19;s6s20;s7s21;s3s22;s2s17;s8s10s17;s9s23;s8;s11;s12;s13;s14;s15;s15;s18;s18;s18;s19;s20;s21;s22;s23;s24;s26;s26;s5;s6;s7;s9;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26014.inp" -scrdir="/scratch/" chk=000073467-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 000073467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000384 0.000065 0.070667 0.024209 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.429535e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2723.6314702182 318 744 318 103 103 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C17H24O10 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 0 364.1758999999998 AuxInfo=1/0/N:18,27,15,26,24,12,17,16,23,11,13,22,21,20,25,14,19,9,4,7,6,5,10,8,2,3,1/CRV:5.3,7.3,8.3,15.3,19.1,23.1/rA:51OOOO1OOOOOO1CCCCCC3C3CCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s1s2s11;s12;s4s13s15;s13;s12;s1s3;s5s19;s6s20;s7s21;s3s22;s2s17;s8s10s17;s9s23;s8;s11;s12;s13;s14;s15;s15;s18;s18;s18;s19;s20;s21;s22;s23;s24;s26;s26;s5;s6;s7;s9;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3556667 0.0938738 0.0844369 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 113214 LenC2= 18124 LenP2D= 55202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.18D-03 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 298 298 299 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1412.19409762936 -1412.34534131450 -0.151243685140 -1412.48568254313 -0.140341228628 -1411.30733607770 1.178346465427 -1412.57655720697 -1.269221129267 -1412.67894744521 -0.102390238240 -1412.68969352501 -0.010746079803 -1412.69051198391 -0.000818458898 -1412.69054260673 -0.000030622822 -1412.69059398159 -0.000051374854 -1412.69061201773 -0.000018036143 -1412.69061571794 -0.000003700210 -1412.69061212137 0.000003596566 -1412.69061686516 -0.000004743786 -1412.69061700477 -0.000000139612 -1412.69061700681 -0.000000002035 -1412.69061700707 -0.000000000265 -1412.69061700715 -0.000000000082 -1412.69061701 18 1.406372778607e+03 -8.757594223663e+03 3.214899357831e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326368 IEndB= 326368 NGot= 402653184 MDV= 402444899 LenX= 402444899 LenY= 402343334 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652352 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= 700000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 3.40D+02 6.14D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 1.49D+02 2.39D+00. 153 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 3.71D-01 4.53D-02. 153 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 1.60D-04 1.19D-03. 105 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 1.63D-08 9.43D-06. 6 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 1.89D-12 9.88D-08. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 1.34D-15 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 726 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.599 5.129 203.563 -8.606 4.979 165.744 412.492 29.788 350.260 -17.355 17.095 299.642 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11218.600S Wed Jun 7 05:30:01 2017 -18.81622 -18.81179 -18.79651 -18.79322 -18.78739 -18.78204 -18.77444 -18.77175 -18.75996 -18.74495 -10.02578 -10.02436 -10.01940 -9.99209 -9.97773 -9.97500 -9.97439 -9.97368 -9.97271 -9.95825 -9.94120 -9.92800 -9.92757 -9.92436 -9.91659 -9.90467 -9.89471 -1.02299 -0.99463 -0.98790 -0.96526 -0.95691 -0.95473 -0.94578 -0.93500 -0.93380 -0.91613 -0.79359 -0.74470 -0.73727 -0.72834 -0.69476 -0.66281 -0.65374 -0.64592 -0.62545 -0.60634 -0.59240 -0.57200 -0.54932 -0.54523 -0.52403 -0.51527 -0.50646 -0.49872 -0.48953 -0.48438 -0.47816 -0.46599 -0.46010 -0.45308 -0.44984 -0.42672 -0.41963 -0.41651 -0.41433 -0.41215 -0.40293 -0.39519 -0.39321 -0.38848 -0.38251 -0.37521 -0.37325 -0.36985 -0.36541 -0.36233 -0.35405 -0.34512 -0.34086 -0.33703 -0.33330 -0.33229 -0.31491 -0.31394 -0.31113 -0.30462 -0.29916 -0.29881 -0.29709 -0.29447 -0.29113 -0.28467 -0.26746 -0.25747 -0.24604 -0.24509 -0.23917 -0.23424 -0.22783 -0.22254 -0.21570 -0.19348 -0.07321 -0.06628 -0.00498 0.01305 0.02641 0.03332 0.03698 0.04883 0.05736 0.06142 0.06940 0.07366 0.08150 0.08483 0.09520 0.09939 0.10060 0.10390 0.10549 0.11372 0.11667 0.12269 0.12552 0.12834 0.12996 0.13880 0.14062 0.14186 0.14645 0.15136 0.15280 0.15449 0.15810 0.16386 0.17182 0.17304 0.17938 0.18109 0.18425 0.18628 0.19178 0.19927 0.20289 0.20383 0.21189 0.21619 0.22324 0.23139 0.23492 0.24311 0.24576 0.25064 0.25676 0.25959 0.26703 0.27469 0.28379 0.28721 0.29359 0.29935 0.30588 0.31304 0.31625 0.31815 0.32166 0.33263 0.33400 0.33969 0.34642 0.35268 0.35861 0.36442 0.37352 0.38057 0.38682 0.39134 0.39331 0.39829 0.39880 0.41501 0.42051 0.42229 0.42760 0.43447 0.43935 0.44791 0.45437 0.46078 0.46403 0.47249 0.48186 0.49203 0.50252 0.51432 0.52007 0.52579 0.53218 0.53428 0.54740 0.55605 0.56452 0.57385 0.58449 0.60053 0.61262 0.62617 0.63179 0.64330 0.66236 0.66335 0.68461 0.71781 0.72929 0.73114 0.73496 0.74756 0.76829 0.78188 0.78414 0.79701 0.80837 0.81067 0.82858 0.83748 0.84218 0.84859 0.85651 0.86032 0.86577 0.87072 0.87668 0.88843 0.89011 0.89362 0.90607 0.91305 0.92248 0.92819 0.93810 0.94676 0.95649 0.97542 0.99322 1.00248 1.01522 1.02344 1.02777 1.02874 1.03576 1.05072 1.05927 1.06398 1.07160 1.08674 1.08974 1.09848 1.11935 1.12842 1.14161 1.15487 1.16904 1.18140 1.19190 1.20817 1.20989 1.22717 1.23745 1.24794 1.25824 1.29370 1.30753 1.33493 1.36284 1.37784 1.41374 1.44417 1.48057 1.50592 1.66176 1.66402 1.67529 1.69684 1.70447 1.74670 1.75704 1.76539 1.81428 1.85389 22.34025 22.40649 22.48242 22.49630 22.51461 22.51883 22.53344 22.54489 22.57087 22.59761 22.61585 22.63907 22.64778 22.65720 22.67981 22.69101 22.71758 41.46066 41.47490 41.50702 41.51519 41.52641 41.52918 41.54267 41.54975 41.57436 41.57887 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O O O O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.252834 -0.207789 -0.260660 -0.164742 -0.457573 -0.463972 -0.464422 -0.285039 -0.448493 -0.262981 -0.219525 -0.056801 -0.313041 -0.059973 -0.592476 0.111623 0.262218 -0.757912 -0.030423 -0.162224 -0.159150 -0.102548 0.017899 -0.270524 0.100200 -0.397484 -0.497570 0.277314 0.279022 0.303372 0.259280 0.249937 0.298284 0.222845 0.223488 0.221363 0.226802 0.245170 0.231125 0.223582 0.234362 0.284018 0.200025 0.241192 0.369506 0.372237 0.369056 0.352152 0.237252 0.227767 0.247064 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O O O O O C C C C C C C C C C C C C C C C C -0.252834 -0.207789 -0.260660 -0.164742 -0.088067 -0.091735 -0.095367 -0.285039 -0.096341 -0.262981 0.057789 0.222221 -0.009669 0.199307 -0.044254 0.111623 0.262218 -0.090215 0.196379 0.082946 0.071975 0.121034 0.252261 0.013494 0.100200 0.043733 0.214513 0.00000 -1.25459692e+00 5.71273641e-01 1.57958216e+00 2.77598961e+02 5.12880465e+00 2.03563095e+02 -8.60576155e+00 4.97899040e+00 1.65744451e+02 -9.3107 -0.0010 -0.0006 -0.0003 2.6760 4.1680 18.4648 22.9462 28.9477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3646 22.5095 28.9209 52.2673 53.9570 67.5012 74.1834 87.2999 90.0835 97.9592 98.8337 110.6895 128.7639 136.5315 140.2711 172.1647 180.3661 202.5098 214.7514 220.0965 233.2391 238.5882 264.3605 282.6222 287.2470 301.3487 306.4291 342.1322 346.1957 354.0356 386.8673 393.1800 401.0636 405.3440 428.1661 429.3575 435.1059 447.7058 451.4347 464.6178 502.6462 507.3394 529.5182 560.6067 581.0467 592.8171 598.2992 616.6430 644.0558 699.6702 707.7956 737.8654 748.9670 828.0231 855.7291 872.3199 880.0754 901.3738 911.7696 932.1185 943.6003 946.9701 951.2035 973.4331 977.6718 998.8810 1009.6243 1020.2944 1023.2881 1031.1971 1036.1530 1045.4152 1050.9613 1058.2715 1062.9019 1070.0615 1088.1907 1114.6230 1114.9859 1124.9635 1127.1409 1143.7044 1152.0035 1165.4654 1170.8427 1179.7772 1192.4869 1201.9407 1209.9066 1221.3898 1224.2343 1241.6971 1244.3277 1263.2220 1271.6350 1275.9163 1277.8812 1279.2165 1292.8761 1305.1843 1313.1484 1315.9739 1319.2115 1347.6629 1349.6954 1353.2495 1364.2776 1372.0893 1389.2207 1390.5137 1394.2828 1405.4025 1423.8046 1425.3354 1438.6761 1451.3708 1463.6026 1466.4269 1475.8921 1479.7555 1609.0170 1633.4853 1662.6135 2939.7374 2957.8803 2961.6133 2969.8391 2973.0693 2985.5874 2987.4159 2995.6643 3000.5435 3002.6473 3003.8987 3033.4447 3039.2698 3045.5566 3053.4104 3070.1585 3075.0932 3104.0896 3145.2948 3183.4708 3543.3700 3566.2658 3569.2743 3581.0943 5.7445 6.3167 6.1330 5.7820 5.4883 4.7645 3.9818 3.3428 3.1221 2.2141 2.6014 6.2715 4.5689 4.4557 5.9061 4.3944 3.0897 3.0112 2.2406 1.1596 1.6636 3.1710 4.3698 3.9416 4.6800 4.9026 5.0787 6.2772 5.3459 3.1701 2.5428 1.7448 5.1553 3.6106 1.2537 2.6722 2.0915 4.3792 1.9443 3.0773 4.4505 5.1199 5.7469 4.1854 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