Gaussian 09 GINC-KIMIK2070 CBGUSER 000227207 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 252.18009999999987 0 1 AuxInfo=1/0/N:20,18,16,14,11,10,13,15,7,9,5,6,17,8,12,4,19,3,1,2/CRV:17.3,18.1/rA:52OOO1CCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;;s10;s2s9;s10;s11;s13;s14;s15;s16;s2s3s17;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16705.inp" -scrdir="/scratch/" chk=000227207.chk nprocshared=4 mem=3800MB #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 000227207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 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 1 1 1 1 1 1 1 1 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 4 8 12 19 19 5 6 21 7 22 23 9 24 25 8 26 27 28 29 12 30 31 11 13 32 33 14 34 35 38 39 15 36 37 16 40 41 17 42 43 18 44 45 19 46 47 20 48 49 50 51 52 1.4375 1.4355 1.431 1.3638 1.2242 1.5188 1.5163 1.0973 1.508 1.0935 1.097 1.526 1.0967 1.0965 1.514 1.0932 1.0964 1.0901 1.0932 1.5222 1.0962 1.0961 1.5305 1.5295 1.0966 1.0971 1.5302 1.0973 1.0944 1.0962 1.0953 1.5288 1.0968 1.0962 1.5313 1.0967 1.0972 1.5238 1.0964 1.0966 1.5291 1.0971 1.0972 1.507 1.0954 1.0959 1.5213 1.096 1.0961 1.0947 1.0944 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 12 1 1 1 5 5 6 4 4 4 7 7 22 4 4 4 9 9 24 5 5 5 8 8 26 1 1 1 7 7 28 6 6 6 12 12 30 11 11 11 13 13 32 10 10 10 14 14 34 2 2 2 9 9 38 10 10 10 15 15 36 11 11 11 16 16 40 13 13 13 17 17 42 14 14 14 18 18 44 15 15 15 19 19 46 16 16 16 20 20 48 2 2 3 18 18 18 50 50 51 1 2 4 4 4 4 4 4 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 8 19 5 6 21 6 21 21 7 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 9 38 39 38 39 39 15 36 37 36 37 37 16 40 41 40 41 41 17 42 43 42 43 43 18 44 45 44 45 45 19 46 47 46 47 47 20 48 49 48 49 49 3 17 17 50 51 52 51 52 52 108.4294 115.5046 106.1736 109.8399 107.0795 113.5166 109.6909 110.2715 101.4938 112.9052 111.0714 113.4267 109.5577 108.2822 111.4971 108.9628 109.8109 109.326 109.6699 107.4823 101.9247 113.7761 109.8199 113.0051 109.9415 108.2469 106.9562 107.9048 110.0014 109.8099 112.9957 109.0398 111.6699 109.5486 109.8443 109.1637 109.149 107.3635 111.3305 109.6916 109.4175 109.713 109.3817 107.2141 111.2131 109.2211 110.3394 109.0404 110.4472 106.4482 108.8571 111.7591 107.3802 111.3473 110.4525 106.9631 111.3403 109.4832 108.7141 109.7109 110.3378 107.1546 113.4418 109.556 109.1274 109.0362 108.9379 106.5066 111.3452 109.753 109.4917 110.6011 108.7095 106.8235 113.4409 109.1202 108.8298 109.1567 109.3354 106.7402 110.7003 111.0294 110.5811 108.5862 108.6197 107.2152 111.3561 109.7713 109.7897 109.4291 109.1299 107.272 126.2568 109.9542 123.782 111.0261 110.2326 110.9842 108.0725 108.3271 108.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 4 19 19 19 12 12 1 1 1 6 6 6 21 21 21 1 1 1 5 5 5 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 30 30 30 31 31 31 13 13 13 32 32 32 33 33 33 11 11 11 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 14 14 14 44 44 44 45 45 45 15 15 46 46 47 47 16 16 16 48 48 48 49 49 49 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 18 18 18 18 18 18 18 18 18 4 4 4 8 8 8 12 12 12 19 19 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 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 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 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 5 6 21 7 28 29 9 38 39 3 17 7 22 23 7 22 23 7 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 12 30 31 12 30 31 12 30 31 1 28 29 1 28 29 1 28 29 2 38 39 2 38 39 2 38 39 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 16 40 41 16 40 41 16 40 41 17 42 43 17 42 43 17 42 43 18 44 45 18 44 45 18 44 45 19 46 47 19 46 47 19 46 47 20 48 49 20 48 49 20 48 49 2 3 2 3 2 3 50 51 52 50 51 52 50 51 52 -15.4669 -138.5817 101.6705 -9.2103 108.8787 -132.2768 -89.9971 33.4042 150.4111 -0.0055 -179.065 33.6468 155.4063 -82.7402 154.4169 -83.8235 38.0299 -81.7311 40.0284 161.8819 -62.864 57.8949 175.3731 178.4535 -60.7876 56.6906 54.9182 175.677 -66.8447 -37.7414 -159.7141 78.7873 -159.1379 78.8894 -42.6092 79.7484 -42.2244 -163.723 178.235 57.1758 -60.5231 57.6889 -63.3703 178.9308 -59.9205 179.0203 61.3214 29.9964 -86.8406 151.1845 152.4979 35.6609 -86.314 -86.444 156.719 34.7441 -59.3451 177.0081 58.3174 61.9376 -61.7092 179.6001 179.0104 55.3635 -63.3271 178.699 -60.9079 55.7745 -59.6759 60.7172 177.3996 57.6748 178.0679 -65.2497 -178.6254 59.8867 -56.8684 59.7619 -61.726 -178.4811 -57.5803 -179.0682 64.1767 -178.7253 -56.6323 59.6206 60.775 -177.132 -60.8792 -55.8628 66.2302 -177.5169 -178.6435 58.5554 -58.4014 -57.2883 179.9106 62.9538 60.5473 -62.2538 -179.2106 178.9686 57.0396 -59.0839 56.587 -65.342 178.5345 -59.2715 178.7995 62.676 -61.6739 177.6412 58.7558 60.639 -60.0459 -178.9313 177.6236 56.9387 -61.9467 177.0427 -61.619 56.0685 -61.0486 60.2897 177.9772 55.3772 176.7155 -65.597 -62.4565 118.4559 59.6699 -119.4177 175.9518 -3.1358 -60.4215 179.8507 60.1246 178.0409 58.3131 -61.413 60.9381 -58.7897 -178.5158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 83952 LenC2= 14842 LenP2D= 45361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.20D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00152 0.00271 0.00327 0.00362 0.00381 0.00391 0.00401 0.00452 0.00483 0.00501 0.00514 0.00600 0.00795 0.02048 0.02963 0.03258 0.03297 0.03450 0.03455 0.03484 0.03517 0.03543 0.03543 0.03588 0.03835 0.03989 0.04236 0.04464 0.04769 0.04807 0.04816 0.04819 0.04849 0.04862 0.04871 0.04894 0.04915 0.04990 0.05197 0.05316 0.05393 0.05530 0.05563 0.05625 0.05741 0.05905 0.06362 0.06769 0.06939 0.07509 0.08093 0.08336 0.08393 0.08404 0.08439 0.08455 0.08466 0.08477 0.08483 0.08549 0.09032 0.09399 0.09653 0.11307 0.11562 0.11654 0.12216 0.12253 0.12274 0.12299 0.12308 0.12325 0.12382 0.12481 0.12501 0.13168 0.14678 0.15630 0.16003 0.16006 0.16045 0.19667 0.20001 0.21498 0.21562 0.21860 0.21902 0.21930 0.21944 0.21973 0.22185 0.22540 0.23817 0.24243 0.25471 0.26151 0.28009 0.28513 0.29341 0.29387 0.29423 0.29471 0.29575 0.29680 0.30005 0.30179 0.30336 0.30552 0.30827 0.31299 0.32101 0.32192 0.33905 0.33972 0.33991 0.34000 0.34003 0.34012 0.34030 0.34043 0.34051 0.34066 0.34068 0.34074 0.34083 0.34085 0.34099 0.34110 0.34119 0.34123 0.34131 0.34167 0.34178 0.34236 0.34257 0.34284 0.34290 0.34315 0.34386 0.34422 0.34440 0.34590 0.34799 0.34974 0.38876 0.39477 0.42961 0.52029 0.92505 RFO step: Lambda=-1.38591197D-08. 1 2 3 0.00141312 0.00000149 0.00000000 0.00000103 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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-0.00015 -0.00013 0.00035 0.00046 0.00041 0.00052 0.00033 0.00044 0.00006 0.00005 0.00004 0.00006 0.00005 0.00004 0.00005 0.00004 0.00003 2.83411 2.80564 2.82708 2.65228 2.36698 2.92368 2.90137 2.10095 2.92718 2.08505 2.09206 2.91703 2.09141 2.09883 2.91454 2.08565 2.08890 2.09757 2.08669 2.89895 2.08843 2.09780 2.92028 2.91901 2.09899 2.09898 2.92003 2.09783 2.09598 2.08660 2.08529 2.91945 2.09711 2.09480 2.92076 2.09971 2.09840 2.93857 2.09164 2.09463 2.92125 2.09867 2.09790 2.87035 2.08985 2.08549 2.91833 2.09674 2.09631 2.09081 2.08952 2.09101 1.89819 2.02979 1.84244 1.90557 1.86045 2.00676 1.92371 1.91792 1.80145 1.95759 1.91825 1.97106 1.92554 1.88915 1.96713 1.89492 1.89688 1.91542 1.91516 1.87175 1.77935 1.97196 1.92447 1.96580 1.92841 1.89245 1.84842 1.90644 1.88040 1.93962 1.98431 1.90199 1.98011 1.91397 1.91293 1.90993 1.88147 1.86147 1.97048 1.91048 1.90591 1.91286 1.90452 1.85607 1.98032 1.90628 1.90058 1.90666 1.91129 1.85448 1.92837 1.89293 1.81222 1.94078 1.95592 1.92869 1.96903 1.91044 1.89865 1.90973 1.91502 1.85761 1.97749 1.90809 1.90947 1.90552 1.90658 1.85253 1.98055 1.91556 1.91109 1.90094 1.88422 1.86793 1.97978 1.90737 1.90690 1.90711 1.90609 1.85226 1.96143 1.90816 1.92541 1.89702 1.87389 1.89655 1.97175 1.90556 1.90472 1.91239 1.91193 1.85374 2.14734 1.92845 2.20737 1.93574 1.94791 1.93639 1.88165 1.87740 1.88197 -0.13311 -2.29952 1.91275 -0.28874 1.80155 -2.41795 -1.56918 0.56218 2.61380 -0.07260 3.06162 0.49700 2.62385 -1.55689 2.59835 -1.55799 0.54446 -1.50565 0.62120 2.72365 -1.13401 0.99179 3.02233 3.08289 -1.07450 0.95605 0.90069 3.02648 -1.22616 -0.65771 -2.77186 1.39056 -2.77547 1.39356 -0.72720 1.39106 -0.72310 -2.84386 3.05832 0.91699 -1.12094 0.94416 -1.19718 3.04808 -1.10839 3.03346 0.99554 0.58844 -1.47996 2.64969 2.70687 0.63846 -1.51507 -1.45699 2.75779 0.60426 -1.12563 3.05457 0.88618 1.01793 -1.08505 3.02975 3.03594 0.93296 -1.23543 3.13748 -1.01412 1.00411 -1.00984 1.12174 3.13997 1.01557 -3.13603 -1.11780 -3.12082 1.03153 -0.99164 1.02784 -1.10299 -3.12616 -0.99812 -3.12896 1.13105 -3.13748 -1.00798 1.01384 1.01433 -3.13936 -1.11753 -1.01006 1.11943 3.14126 -3.06964 1.08237 -0.96322 -0.93841 -3.06958 1.16802 1.09361 -1.03755 -3.08315 -3.13980 1.01081 -1.00886 1.01245 -1.12013 -3.13980 -1.00633 -3.13891 1.12461 -1.04545 3.12974 1.04511 1.09382 -1.01418 -3.09881 3.11622 1.00823 -1.07640 3.14070 -1.00991 1.00932 -1.00976 1.12282 -3.14114 1.00932 -3.14129 -1.12206 -1.16600 1.96791 0.94840 -2.20088 2.99693 -0.15235 -1.04405 3.14068 1.04138 3.11039 1.01194 -1.08736 1.08328 -1.01517 -3.11447 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000005 0.008669 0.001413 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.436914e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 4 8 12 19 19 5 6 21 7 22 23 9 24 25 8 26 27 28 29 12 30 31 11 13 32 33 14 34 35 38 39 15 36 37 16 40 41 17 42 43 18 44 45 19 46 47 20 48 49 50 51 52 1.4998 1.4847 1.4961 1.4035 1.2525 1.5471 1.5353 1.1118 1.549 1.1034 1.1071 1.5436 1.1067 1.1107 1.5423 1.1037 1.1054 1.11 1.1042 1.534 1.1051 1.1101 1.5454 1.5447 1.1107 1.1107 1.5452 1.1101 1.1091 1.1042 1.1035 1.5449 1.1097 1.1085 1.5456 1.1111 1.1104 1.555 1.1068 1.1084 1.5459 1.1106 1.1102 1.5189 1.1059 1.1036 1.5443 1.1095 1.1093 1.1064 1.1057 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 12 1 1 1 5 5 6 4 4 4 7 7 22 4 4 4 9 9 24 5 5 5 8 8 26 1 1 1 7 7 28 6 6 6 12 12 30 11 11 11 13 13 32 10 10 10 14 14 34 2 2 2 9 9 38 10 10 10 15 15 36 11 11 11 16 16 40 13 13 13 17 17 42 14 14 14 18 18 44 15 15 15 19 19 46 16 16 16 20 20 48 2 2 3 18 18 18 50 50 51 1 2 4 4 4 4 4 4 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 8 19 5 6 21 6 21 21 7 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 9 38 39 38 39 39 15 36 37 36 37 37 16 40 41 40 41 41 17 42 43 42 43 43 18 44 45 44 45 45 19 46 47 46 47 47 20 48 49 48 49 49 3 17 17 50 51 52 51 52 52 108.7553 116.2961 105.5594 109.1753 106.6009 114.9891 110.2164 109.8879 103.2087 112.1659 109.9093 112.9336 110.3229 108.243 112.7071 108.575 108.6817 109.743 109.7307 107.2444 101.9505 112.9845 110.2614 112.6327 110.4931 108.4273 105.9118 109.2215 107.7405 111.136 113.6899 108.9765 113.4504 109.6593 109.6046 109.4316 107.8034 106.6539 112.9043 109.4604 109.199 109.5986 109.1191 106.3458 113.4591 109.2217 108.8985 109.2451 109.5094 106.2546 110.483 108.4555 103.8245 111.2034 112.0726 110.5081 112.8123 109.4625 108.7854 109.4199 109.7239 106.4342 113.3061 109.3239 109.4029 109.1781 109.2377 106.1419 113.4794 109.7519 109.4972 108.9135 107.9597 107.0244 113.4292 109.2854 109.2585 109.2697 109.2118 106.1271 112.3769 109.3282 110.3183 108.6937 107.3671 108.6666 112.9752 109.1792 109.1318 109.5719 109.5449 106.2117 123.0349 110.4883 126.4752 110.9111 111.6068 110.9477 107.8096 107.567 107.8286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 4 19 19 19 12 12 1 1 1 6 6 6 21 21 21 1 1 1 5 5 5 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 30 30 30 31 31 31 13 13 13 32 32 32 33 33 33 11 11 11 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 14 14 14 44 44 44 45 45 45 15 15 46 46 47 47 16 16 16 48 48 48 49 49 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 18 18 18 18 18 18 18 18 4 4 4 8 8 8 12 12 12 19 19 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 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 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 19 19 19 19 19 19 20 20 20 20 20 20 20 20 5 6 21 7 28 29 9 38 39 3 17 7 22 23 7 22 23 7 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 12 30 31 12 30 31 12 30 31 1 28 29 1 28 29 1 28 29 2 38 39 2 38 39 2 38 39 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 16 40 41 16 40 41 16 40 41 17 42 43 17 42 43 17 42 43 18 44 45 18 44 45 18 44 45 19 46 47 19 46 47 19 46 47 20 48 49 20 48 49 20 48 49 2 3 2 3 2 3 50 51 52 50 51 52 50 51 -7.7107 -131.8429 109.5041 -16.4712 103.2962 -138.4671 -89.9026 32.2169 149.764 -4.1598 175.4119 28.5384 150.3963 -89.135 148.9324 -89.2097 31.2589 -86.2064 35.6514 156.1201 -64.9278 56.8705 173.2146 176.6865 -61.5152 54.8289 51.6538 173.4521 -70.2038 -37.7037 -158.8377 79.6566 -159.0434 79.8226 -41.6831 79.679 -41.455 -162.9606 175.2535 52.5665 -64.1965 54.1183 -68.5687 174.6683 -63.4839 173.8292 57.0662 33.6843 -84.8209 151.7891 155.0621 36.5569 -86.8332 -83.509 157.9858 34.5957 -64.4683 175.0418 50.7914 58.3444 -62.1455 173.6041 173.969 53.479 -70.7713 179.7778 -58.0931 57.5449 -57.845 64.2841 179.9221 58.2017 -179.6692 -64.0311 -178.8243 59.0892 -56.8326 58.876 -63.2106 -179.1324 -57.2031 -179.2896 64.7886 -179.7523 -57.7395 58.1007 58.1316 -179.8556 -64.0154 -57.8592 64.1537 179.9938 -175.8855 62.0097 -55.193 -53.775 -175.8797 66.9176 62.6531 -59.4517 -176.6544 -179.882 57.9311 -57.7893 58.0239 -64.163 -179.8834 -57.643 -179.8299 64.4497 -59.9184 179.3037 59.8609 62.651 -58.1269 -177.5697 178.5258 57.7478 -61.695 179.956 -57.8558 57.8365 -57.8483 64.3399 -179.9678 57.8373 -179.9745 -64.2822 -66.8271 112.7264 54.3153 -126.1312 171.6925 -8.754 -59.8232 179.9451 59.6644 178.2089 57.9773 -62.3034 62.0643 -58.1673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18009999999987 AuxInfo=1/0/N:20,18,16,14,11,10,13,15,7,9,5,6,17,8,12,4,19,3,1,2/CRV:17.3,18.1/rA:52OOO1CCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;;s10;s2s9;s10;s11;s13;s14;s15;s16;s2s3s17;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4013437 0.1670247 0.1281948 -9.93747 -9.92971 -9.89547 -9.89406 -9.89400 -9.88584 -9.88514 -9.88495 -9.87960 -9.87614 -9.87611 -9.87605 -9.87445 -9.87316 -9.87141 -1.02249 -0.95313 -0.94060 -0.74244 -0.73256 -0.72486 -0.72053 -0.69924 -0.68028 -0.65605 -0.62460 -0.60417 -0.56853 -0.55399 -0.54057 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-0.15344 0.69583 -0.28526 -0.23437 -0.20074 -0.05074 -0.55810 -0.16695 -0.19765 -1.07979 0.06688 -0.47553 -0.82159 0.71796 0.54174 1.18710 0.33132 0.30452 -0.49140 -0.14826 -0.01449 0.36331 0.06618 0.05677 -0.22317 -0.02296 0.08803 0.01091 0.17372 -0.11905 0.07354 0.08223 -0.36524 -0.02635 -0.30957 0.05842 0.10266 -0.09142 0.08968 -0.00216 0.04424 0.02894 -0.00414 0.04056 -0.01509 0.00570 -0.05521 -0.00054 -0.00832 0.05357 -0.06066 -0.02372 -0.08006 0.01230 -0.08445 0.04241 -0.00955 0.01245 0.00119 -0.00757 0.01508 -0.00141 0.00142 0.00342 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -1.1552 2.2326 -2.9834 3.9013 -125.4558 -114.0569 -132.3572 5.2413 -5.8618 2.5568 -1.4992 9.8997 -8.4006 5.2413 -5.8618 2.5568 78.4886 13.2465 -4.0914 23.6582 28.8102 -20.8737 1.6897 8.8322 -9.6873 17.2864 -7950.0681 -2943.4069 -642.5021 71.6112 14.3799 -43.6537 7.5300 -0.0844 10.1677 -1772.2642 -1496.7152 -625.0032 63.4506 -28.6349 16.3807 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:20,18,16,14,11,10,13,15,7,9,5,6,17,8,12,4,19,3,1,2/CRV:17.3,18.1/rA:52OOO1CCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;;s10;s2s9;s10;s11;s13;s14;s15;s16;s2s3s17;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3605857 0.1573477 0.1188199 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= 251 251 252 252 252 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F 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= 17020 NPrTT= 83952 LenC2= 14610 LenP2D= 44262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.35D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 252 252 252 252 252 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -890.935986770516 -891.130999547106 -0.195012776590 -891.334311858011 -0.203312310905 -889.906106589677 1.428205268334 -891.307484465522 -1.401377875845 -891.479101011058 -0.171616545536 -891.479222480920 -0.000121469862 -891.479686362719 -0.000463881799 -891.479720264044 -0.000033901325 -891.479451948394 0.000268315649 -891.479455474231 -0.000003525836 -891.479453827720 0.000001646511 -891.479455974426 -0.000002146705 -891.479456049748 -0.000000075322 -891.479456051424 -0.000000001677 -891.479456051452 -0.000000000028 -891.479456051487 -0.000000000035 -891.479456051 17 8.883368960212e+02 -5.432169648645e+03 1.974946806107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230910 IEndB= 230910 NGot= 498073600 MDV= 497929291 LenX= 497929291 LenY= 497859154 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. -4.54501980e-01 8.78386814e-01 -1.17375727e+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 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 1 1 1 1 1 1 1 1 0.006728805 -0.017784755 0.020849021 0.005731797 -0.002871640 -0.018596581 0.008577036 0.007733131 0.043097675 0.020935851 0.008476070 -0.012784629 0.003551013 0.004557343 -0.012185329 0.001366516 -0.001151351 0.004878926 -0.014893715 0.014244008 0.001231387 -0.022122401 -0.006852996 0.000859004 0.002224503 -0.001907603 0.001299111 0.001948322 0.000781795 0.010811708 -0.004852417 -0.003291087 -0.007924353 0.008279464 0.029957684 0.011798790 -0.002846287 0.000408163 -0.008770189 -0.002552629 0.000222965 0.005959936 -0.003647104 -0.003320867 -0.000830800 0.002661797 -0.000811520 -0.005526247 0.005532199 -0.002404015 -0.002557795 0.002571552 -0.001557151 0.003814410 -0.007492180 -0.033065040 -0.026050741 -0.006019801 0.001901868 -0.001465602 0.005483325 0.009627878 0.003755831 0.002563015 0.004896407 -0.002282987 0.002879570 -0.005022437 -0.004501543 -0.002453336 -0.004160521 -0.003800764 0.003321457 0.005432731 -0.005332394 -0.005319346 -0.000234576 -0.003327429 -0.001831079 0.006230556 0.002471498 -0.007062927 -0.009665759 -0.004050481 -0.003821327 -0.000072461 0.006887292 -0.003133665 -0.001769538 0.004500764 0.002747886 0.006222403 0.004545217 -0.002381610 -0.005753754 -0.005387453 0.000693519 0.006183609 -0.005491117 -0.000481579 -0.006080737 0.005209760 0.002908444 0.006228069 0.004284794 -0.000028829 -0.005671298 0.005250995 0.001977910 0.005318248 0.004891116 0.000962507 -0.005588823 0.005576821 0.001832831 0.000868273 -0.008051110 0.001300730 0.006668841 -0.006068404 -0.001803558 -0.005793296 -0.005446312 0.002021607 0.004974261 -0.003465774 -0.002542145 -0.005514365 -0.004705325 0.001841539 0.005922710 0.005769368 -0.001454085 -0.005701154 0.005666856 0.004660399 -0.000386842 -0.006262603 -0.000810726 -0.002423770 0.004422347 0.001466077 0.005726187 -0.005829987 -0.000796288 -0.005461877 -0.006130570 -0.001317930 -0.005319388 0.004682849 -0.008044174 0.001930256 -0.000990058 0.000939468 0.005125163 0.005301098 0.043097675 0.008214638 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -891.498880151803 -891.498896636911 -0.000016485108 -891.498895806499 0.000000830412 -891.498920927209 -0.000025120710 -891.498923577455 -0.000002650247 -891.498922445659 0.000001131797 -891.498923707346 -0.000001261687 -891.498923750937 -0.000000043591 -891.498923751402 -0.000000000464 -891.498923751465 -0.000000000063 -891.498923751 10 8.868280182398e+02 -5.337638321431e+03 1.928776175968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230910 IEndB= 230910 NGot= 498073600 MDV= 497929291 LenX= 497929291 LenY= 497859154 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 -18.793394 -18.749958 -18.749413 -10.017308 -9.945901 -9.944413 -9.937553 -9.904230 -9.904056 -9.902727 -9.893918 -9.893573 -9.892698 -9.884874 -9.881604 -9.881460 -9.881422 -9.879982 -9.878320 -9.876620 -0.993822 -0.920207 -0.917674 -0.732876 -0.724621 -0.715882 -0.710060 -0.690991 -0.672546 -0.651442 -0.618331 -0.601772 -0.565641 -0.550282 -0.534570 -0.521981 -0.510336 -0.506323 -0.505052 -0.479826 -0.449825 -0.438100 -0.430444 -0.421627 -0.419366 -0.407628 -0.395718 -0.395372 -0.384049 -0.379667 -0.374627 -0.369174 -0.365378 -0.358956 -0.354015 -0.351805 -0.342212 -0.334390 -0.328731 -0.322629 -0.317079 -0.314237 -0.304556 -0.301068 -0.297832 -0.295772 -0.293884 -0.289733 -0.281802 -0.279347 -0.275838 -0.271933 -0.269433 -0.266536 -0.258401 -0.252724 -0.244352 -0.215583 -0.191784 -0.036932 0.051960 0.056371 0.063758 0.079507 0.084374 0.089104 0.091268 0.098031 0.106012 0.107936 0.113680 0.118919 0.124144 0.127018 0.130498 0.133398 0.139241 0.142942 0.144744 0.150815 0.154434 0.155391 0.160674 0.164323 0.166178 0.167897 0.171349 0.172332 0.181486 0.184296 0.185789 0.187466 0.189378 0.195087 0.195895 0.198060 0.204776 0.206691 0.209876 0.211899 0.219679 0.224060 0.229351 0.231569 0.235961 0.237205 0.241606 0.253128 0.256435 0.262560 0.267177 0.270767 0.274447 0.279965 0.282097 0.289223 0.291149 0.297295 0.305791 0.315141 0.316709 0.321118 0.328794 0.334412 0.342833 0.344175 0.349094 0.357219 0.368933 0.372974 0.373991 0.385302 0.389335 0.399082 0.402427 0.410727 0.413789 0.419618 0.426860 0.432562 0.435460 0.446357 0.452981 0.459383 0.468712 0.475119 0.482203 0.486891 0.495161 0.498452 0.506094 0.514594 0.518555 0.526892 0.541660 0.546667 0.561758 0.572204 0.590679 0.592723 0.599908 0.648331 0.685052 0.736466 0.749541 0.780718 0.805057 0.827907 0.837620 0.843666 0.858715 0.869152 0.889865 0.901464 0.905839 0.915349 0.919394 0.936430 0.944456 0.960624 0.976832 0.978668 0.991400 0.996679 1.005817 1.016748 1.022460 1.034843 1.042832 1.050685 1.062893 1.070171 1.079033 1.088227 1.096416 1.102862 1.116990 1.119377 1.136469 1.142060 1.145797 1.151254 1.168505 1.170685 1.184086 1.192865 1.196445 1.206874 1.237096 1.241361 1.255151 1.273116 1.277552 1.293181 1.309087 1.343170 1.365909 1.384893 1.443895 1.491352 1.556540 1.699240 1.746848 1.777789 22.413910 22.452784 22.508068 22.518968 22.557480 22.565853 22.598367 22.606826 22.623520 22.636777 22.648799 22.663258 22.665158 22.675461 22.684898 22.694393 22.702370 41.523234 41.550874 41.563723 29.115945 29.116971 29.118186 15.957177 15.958818 15.959960 15.959398 15.955938 15.957389 15.956886 15.958246 15.957135 15.956825 15.958946 15.958509 15.957868 15.958099 15.957685 15.957800 15.957735 2.483256 2.364210 2.809906 1.394042 1.428146 1.407259 1.508651 1.399054 1.516274 1.434075 1.539376 1.488423 1.523787 1.480799 1.440597 1.402155 1.434964 1.169878 1.262330 1.592425 1.042794 1.193874 1.083609 1.253459 0.999617 1.145304 1.282667 1.334358 1.306245 1.162266 1.177500 1.249263 1.235474 1.234616 1.184675 1.249185 1.383578 1.287681 1.348756 1.143653 1.427943 1.280963 1.311956 1.198616 1.283169 1.333913 1.270293 1.424012 1.214519 1.102901 1.744050 1.212547 1.056312 1.021367 2.088084 1.543013 2.288671 2.399252 2.198733 2.281620 1.698751 1.743485 1.162165 1.092325 1.514795 1.169894 1.035238 1.123935 1.162095 1.123087 1.234076 1.074954 1.172658 1.312650 1.321877 1.173909 1.016090 1.265461 1.035413 1.527794 1.127385 1.234718 1.229656 1.293035 1.190566 1.198107 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2.590629 2.714719 2.682653 2.701780 2.682428 2.705154 2.640401 2.587661 2.695617 2.588800 2.705274 2.694497 2.663389 2.785323 2.784912 2.822923 2.787704 2.821954 2.837825 2.775772 2.871299 2.777677 2.948868 2.861006 5.223973 5.081461 5.200459 57.406147 57.412130 57.414718 57.410677 57.409585 57.415050 57.407761 57.404627 57.406577 57.393199 57.396706 57.380879 57.373645 57.376945 57.378385 57.377253 57.371800 105.848005 105.842998 105.844518 8.868280182398D+02 PT10480.400S Mon Jan 8 03:57:18 2018 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13229 0.85942 0.94023 0.89714 0.96517 1.23790 1.24487 0.16718 0.40595 0.40785 1.13230 0.85935 0.94658 0.88045 1.23731 1.01913 1.20391 0.43471 0.14270 0.36605 1.13248 0.85919 0.97394 0.84063 1.03469 1.29532 1.07047 0.37452 0.43333 0.20560 1.17439 0.81403 0.74597 0.51827 0.86685 0.85861 0.85073 -0.01932 0.09018 0.09955 1.17422 0.81418 0.72733 0.60739 0.86638 0.93247 0.90190 0.07053 0.27158 0.12971 1.17424 0.81414 0.72807 0.60330 0.88751 0.91476 0.88799 0.09583 0.15041 0.13355 1.17422 0.81421 0.72702 0.60273 0.89830 0.90320 0.89921 0.16170 0.13877 0.17521 1.17433 0.81415 0.74625 0.59212 0.75202 0.93614 0.93527 0.05666 0.11863 0.18297 1.17423 0.81418 0.72592 0.60978 0.87865 0.91578 0.89726 0.08942 0.18694 0.13502 1.17426 0.81418 0.72486 0.60725 0.87364 0.91711 0.88310 0.05244 0.19676 0.14214 1.17425 0.81416 0.72306 0.62355 0.86951 0.92408 0.88521 0.05564 0.19748 0.14241 1.17431 0.81414 0.74368 0.61584 0.92527 0.77247 0.92573 0.12943 0.07218 0.18814 1.17424 0.81418 0.72384 0.61692 0.86848 0.92752 0.88580 0.04486 0.20826 0.12472 1.17427 0.81418 0.72489 0.60592 0.87409 0.91539 0.88357 0.05874 0.20425 0.14410 1.17425 0.81420 0.72465 0.61718 0.85556 0.93195 0.89109 0.04515 0.20685 0.14303 1.17427 0.81419 0.72590 0.60098 0.87107 0.91736 0.88379 0.04425 0.18625 0.13982 1.17420 0.81412 0.72626 0.65474 0.90133 0.88951 0.91749 0.13079 0.15696 0.16596 1.17426 0.81426 0.72629 0.58756 0.86781 0.92004 0.88669 0.06300 0.19954 0.13156 1.17457 0.81389 0.80780 0.22717 0.74192 0.85189 0.87378 0.15235 0.04875 0.06201 1.17422 0.81433 0.72689 0.66858 0.89980 0.92218 0.90011 0.18115 0.23198 0.18196 0.52520 0.27303 0.51758 0.24190 0.51742 0.26110 0.51515 0.26218 0.51789 0.28286 0.51713 0.24545 0.51866 0.25504 0.52774 0.25654 0.52221 0.26006 0.51354 0.21212 0.51699 0.28005 0.51960 0.28333 0.51939 0.29086 0.51916 0.27666 0.52056 0.25097 0.51882 0.27904 0.51914 0.24877 0.51437 0.24072 0.52002 0.26462 0.52027 0.29312 0.51937 0.28174 0.51691 0.26166 0.51926 0.26975 0.51938 0.28912 0.51879 0.28663 0.51349 0.25436 0.51290 0.25730 0.51977 0.28216 0.51950 0.28055 0.51555 0.27115 0.51636 0.26666 0.51575 0.27301 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 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 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0.59991 0.64833 0.68505 0.73647 0.74954 0.78072 0.80506 0.82791 0.83762 0.84367 0.85871 0.86915 0.88986 0.90146 0.90584 0.91535 0.91939 0.93643 0.94446 0.96062 0.97683 0.97867 0.99140 0.99668 1.00582 1.01675 1.02246 1.03484 1.04283 1.05069 1.06289 1.07017 1.07903 1.08823 1.09642 1.10286 1.11699 1.11938 1.13647 1.14206 1.14580 1.15125 1.16851 1.17069 1.18409 1.19286 1.19645 1.20687 1.23710 1.24136 1.25515 1.27312 1.27755 1.29318 1.30909 1.34317 1.36591 1.38489 1.44390 1.49135 1.55654 1.69924 1.74685 1.77779 22.41391 22.45278 22.50807 22.51897 22.55748 22.56585 22.59837 22.60683 22.62352 22.63678 22.64880 22.66326 22.66516 22.67546 22.68490 22.69439 22.70237 41.52323 41.55087 41.56372 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 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13243 0.85933 0.94719 0.91646 0.95731 1.19289 1.24440 0.20582 0.40664 0.42473 1.13242 0.85928 0.95059 0.90026 1.23040 0.99552 1.18561 0.44633 0.17802 0.38588 1.13253 0.85915 0.97597 0.85496 1.04130 1.28227 1.05320 0.38768 0.44082 0.21571 1.17451 0.81403 0.74505 0.55363 0.82470 0.81325 0.88744 -0.00589 0.06989 0.11638 1.17429 0.81421 0.72571 0.63151 0.85113 0.92039 0.89323 0.07600 0.24792 0.14830 1.17429 0.81418 0.72760 0.61423 0.87706 0.90397 0.88419 0.09590 0.14595 0.14672 1.17430 0.81423 0.72641 0.62508 0.87087 0.87879 0.91328 0.13271 0.11160 0.21876 1.17445 0.81420 0.74669 0.60990 0.76672 0.90568 0.90102 0.08508 0.09999 0.17378 1.17427 0.81422 0.72554 0.61963 0.88154 0.90331 0.88547 0.10451 0.15772 0.13584 1.17431 0.81420 0.72339 0.62446 0.86312 0.91076 0.87688 0.05228 0.18582 0.14622 1.17430 0.81420 0.72205 0.63461 0.85938 0.91815 0.87774 0.05150 0.18984 0.14421 1.17444 0.81412 0.74636 0.63582 0.91280 0.76065 0.90228 0.13464 0.07744 0.16620 1.17429 0.81422 0.72276 0.62864 0.85747 0.92262 0.87941 0.04554 0.19528 0.12682 1.17431 0.81420 0.72354 0.62202 0.86407 0.91006 0.87627 0.05812 0.19102 0.14202 1.17431 0.81423 0.72427 0.63213 0.84059 0.92517 0.88353 0.04975 0.19850 0.14951 1.17432 0.81423 0.72490 0.61226 0.86049 0.91184 0.87663 0.04451 0.19646 0.13675 1.17425 0.81415 0.72506 0.66840 0.88987 0.88683 0.90655 0.12788 0.16394 0.14872 1.17431 0.81428 0.72453 0.60640 0.85675 0.91328 0.87809 0.06194 0.19252 0.13368 1.17470 0.81389 0.81015 0.25792 0.72804 0.82348 0.86581 0.15550 0.05605 0.05296 1.17427 0.81436 0.72501 0.68400 0.89225 0.91480 0.89129 0.18425 0.23236 0.18368 0.51793 0.28687 0.51356 0.25497 0.51339 0.26862 0.51015 0.26689 0.51194 0.29750 0.51248 0.26050 0.51405 0.26198 0.51705 0.29165 0.51658 0.26762 0.50906 0.22407 0.51063 0.29318 0.51384 0.29964 0.51404 0.30256 0.51369 0.29302 0.51407 0.27089 0.51320 0.29619 0.51303 0.26248 0.50956 0.24879 0.51557 0.27596 0.51413 0.30501 0.51372 0.29650 0.51248 0.27114 0.51404 0.28180 0.51336 0.30112 0.51345 0.29672 0.50822 0.26299 0.50916 0.26452 0.51432 0.29382 0.51418 0.29069 0.51092 0.27819 0.51145 0.27424 0.51099 0.27975 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 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 H H H H H H H H -0.287207 -0.264313 -0.243589 0.007010 -0.482700 -0.384109 -0.466022 -0.277507 -0.402042 -0.371445 -0.385980 -0.324757 -0.367032 -0.375644 -0.391979 -0.352394 -0.505657 -0.355783 0.261512 -0.696253 0.195203 0.231468 0.217992 0.222958 0.190563 0.227019 0.223969 0.191299 0.215800 0.266862 0.196185 0.186518 0.183408 0.193291 0.215038 0.190616 0.224495 0.241652 0.208473 0.180855 0.189787 0.216379 0.204159 0.185518 0.189832 0.228795 0.226318 0.191857 0.195133 0.210892 0.214307 0.209252 0.00000 -4.07526468e-01 1.02580693e+00 -1.15064151e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0358 2.6073 -2.9246 4.0527 -126.1637 -113.1194 -131.3634 6.1626 -4.8073 3.2468 -2.6148 10.4294 -7.8146 6.1626 -4.8073 3.2468 69.8225 22.3316 -1.9495 25.0466 34.3234 -15.7397 3.4356 11.1672 -11.5584 22.6090 -8444.3081 -3291.9800 -676.7168 -78.3485 52.4809 -194.9009 75.3974 36.0705 75.8308 -1918.2289 -1579.9345 -695.5196 93.4300 -20.7412 -33.2197 0 -891.4989238 9.336E-9 1.116E-5 -1.9440694,7.7540008,-5.8099315,4.5817626,-3.5741035,2.4138896 C01 [X(C17H32O3)] -0.4075265 1.0258069 -1.1506415 @ 0.000023523 0.000031494 -0.000026559 0.000020964 0.000055490 0.000022075 0.000003859 -0.000001633 0.000002639 -0.000024325 -0.000030719 0.000038818 -0.000009209 0.000002353 -0.000013671 0.000013721 -0.000003290 0.000002452 0.000004082 0.000013756 0.000007710 -0.000002315 -0.000017553 0.000007495 -0.000008802 0.000008881 -0.000008754 -0.000000481 0.000002151 0.000010638 0.000002310 -0.000001856 -0.000007489 -0.000004039 -0.000057649 -0.000046921 -0.000004929 0.000001473 -0.000014450 -0.000001259 -0.000000385 0.000004995 -0.000008683 0.000001613 -0.000003191 -0.000000638 0.000001062 0.000000509 0.000005134 0.000005010 0.000005955 0.000001546 0.000001796 0.000006057 -0.000010285 -0.000033854 -0.000015213 -0.000002614 0.000002266 0.000008148 0.000005375 -0.000001283 -0.000000781 -0.000000257 -0.000000465 0.000008939 0.000005012 0.000003441 -0.000000061 -0.000003808 0.000001471 -0.000003402 -0.000000681 -0.000002129 -0.000003928 0.000002236 -0.000005741 0.000003374 -0.000002161 -0.000001195 0.000001434 -0.000002243 0.000004753 0.000004822 0.000000183 0.000004055 0.000002895 0.000002051 -0.000002078 0.000001251 0.000006611 -0.000002123 -0.000002966 -0.000001421 0.000000923 -0.000001904 -0.000002540 0.000000672 -0.000003217 -0.000002393 -0.000000336 0.000001514 0.000003135 0.000001618 0.000000691 -0.000002364 -0.000000599 -0.000002100 0.000001668 -0.000001748 0.000000682 -0.000000962 0.000000646 -0.000002926 -0.000000875 0.000008170 0.000001170 -0.000003155 0.000001761 0.000001825 -0.000001182 0.000003167 0.000000912 -0.000002400 -0.000000441 -0.000006709 -0.000001518 0.000000611 -0.000001284 0.000002386 -0.000000011 0.000003230 0.000000436 -0.000000129 0.000002313 -0.000001526 -0.000000132 -0.000005183 -0.000001186 -0.000002234 -0.000009508 -0.000001592 0.000002438 0.000004885 -0.000001071 0.000002801 0.000003624 0.000002376 0.000001267 0.000005269 0.000001852 0.000002081 0.000007993 0.000002451 0.000000361 0.000005902 252.18009999999987 AuxInfo=1/0/N:20,18,16,14,11,10,13,15,7,9,5,6,17,8,12,4,19,3,1,2/CRV:17.3,18.1/rA:52OOO1CCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;;s10;s2s9;s10;s11;s13;s14;s15;s16;s2s3s17;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000227207 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C17H32O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:20,18,16,14,11,10,13,15,7,9,5,6,17,8,12,4,19,3,1,2/CRV:17.3,18.1/rA:52OOO1CCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;;s10;s2s9;s10;s11;s13;s14;s15;s16;s2s3s17;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17817.inp" -scrdir="/scratch/" chk=000227207-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 000227207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 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 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000183 0.000054 0.072403 0.024040 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.708395e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1630.5352241514 264 608 264 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C17H32O3 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 0 252.18009999999987 AuxInfo=1/0/N:20,18,16,14,11,10,13,15,7,9,5,6,17,8,12,4,19,3,1,2/CRV:17.3,18.1/rA:52OOO1CCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;;s10;s2s9;s10;s11;s13;s14;s15;s16;s2s3s17;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3605857 0.1573477 0.1188199 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= 17020 NPrTT= 83952 LenC2= 14610 LenP2D= 44262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.35D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 252 252 252 252 252 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -890.989845485779 -891.168067329089 -0.178221843311 -891.313554742591 -0.145487413502 -890.059635672235 1.253919070356 -891.364727580723 -1.305091908488 -891.494219537725 -0.129491957002 -891.497936050929 -0.003716513203 -891.498849715585 -0.000913664656 -891.498975996267 -0.000126280682 -891.498984106338 -0.000008110071 -891.498861265800 0.000122840538 -891.498864377211 -0.000003111411 -891.498862615485 0.000001761726 -891.498864617464 -0.000002001979 -891.498864686236 -0.000000068771 -891.498864686659 -0.000000000423 -891.498864686706 -0.000000000047 -891.498864686760 -0.000000000053 -891.498864687 18 8.868282026369e+02 -5.337638598141e+03 1.928776306666e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231358 IEndB= 231358 NGot= 402653184 MDV= 402508427 LenX= 402508427 LenY= 402438290 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652396 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= 740000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 1.72D+02 3.84D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 4.21D+01 1.90D+00. 156 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 8.71D-02 3.47D-02. 156 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.60D-05 2.53D-04. 62 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 9.91D-10 2.04D-06. 3 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 3.04D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 689 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.071 -2.784 191.556 2.474 -0.332 161.377 284.702 10.543 297.138 4.125 -10.799 301.404 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6945.100S Mon Jan 8 04:26:35 2018 -18.79339 -18.74996 -18.74941 -10.01730 -9.94589 -9.94441 -9.93755 -9.90423 -9.90406 -9.90273 -9.89392 -9.89357 -9.89269 -9.88487 -9.88160 -9.88146 -9.88142 -9.87998 -9.87832 -9.87662 -0.99382 -0.92021 -0.91767 -0.73287 -0.72462 -0.71588 -0.71006 -0.69099 -0.67254 -0.65144 -0.61833 -0.60177 -0.56564 -0.55028 -0.53457 -0.52198 -0.51033 -0.50633 -0.50505 -0.47982 -0.44983 -0.43810 -0.43045 -0.42162 -0.41937 -0.40763 -0.39572 -0.39537 -0.38404 -0.37967 -0.37463 -0.36917 -0.36538 -0.35895 -0.35401 -0.35180 -0.34221 -0.33439 -0.32873 -0.32263 -0.31708 -0.31424 -0.30456 -0.30107 -0.29783 -0.29577 -0.29388 -0.28973 -0.28180 -0.27935 -0.27584 -0.27193 -0.26944 -0.26654 -0.25840 -0.25273 -0.24435 -0.21558 -0.19178 -0.03693 0.05196 0.05638 0.06377 0.07951 0.08438 0.08910 0.09127 0.09803 0.10601 0.10794 0.11368 0.11892 0.12414 0.12702 0.13050 0.13340 0.13924 0.14294 0.14475 0.15082 0.15444 0.15539 0.16068 0.16432 0.16618 0.16790 0.17135 0.17233 0.18149 0.18430 0.18579 0.18747 0.18938 0.19510 0.19589 0.19806 0.20478 0.20669 0.20988 0.21190 0.21968 0.22406 0.22935 0.23157 0.23596 0.23721 0.24161 0.25313 0.25644 0.26256 0.26718 0.27077 0.27445 0.27997 0.28210 0.28925 0.29115 0.29730 0.30579 0.31515 0.31671 0.32112 0.32880 0.33442 0.34284 0.34417 0.34909 0.35722 0.36894 0.37296 0.37399 0.38530 0.38933 0.39908 0.40243 0.41072 0.41381 0.41961 0.42687 0.43254 0.43548 0.44635 0.45299 0.45939 0.46872 0.47513 0.48220 0.48689 0.49516 0.49845 0.50609 0.51459 0.51857 0.52690 0.54166 0.54667 0.56176 0.57222 0.59067 0.59272 0.59992 0.64833 0.68505 0.73646 0.74955 0.78073 0.80505 0.82791 0.83762 0.84367 0.85871 0.86915 0.88986 0.90145 0.90583 0.91535 0.91939 0.93644 0.94446 0.96063 0.97684 0.97867 0.99140 0.99669 1.00582 1.01676 1.02246 1.03485 1.04283 1.05069 1.06290 1.07017 1.07904 1.08823 1.09642 1.10286 1.11699 1.11938 1.13647 1.14206 1.14580 1.15126 1.16851 1.17068 1.18409 1.19287 1.19644 1.20687 1.23709 1.24137 1.25515 1.27311 1.27755 1.29318 1.30909 1.34317 1.36591 1.38489 1.44389 1.49136 1.55654 1.69926 1.74687 1.77779 22.41391 22.45279 22.50807 22.51897 22.55748 22.56586 22.59837 22.60683 22.62353 22.63678 22.64880 22.66326 22.66516 22.67547 22.68490 22.69440 22.70238 41.52324 41.55088 41.56373 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 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 H H H H H H H H -0.287174 -0.264372 -0.243629 0.006894 -0.482706 -0.384057 -0.465951 -0.277559 -0.401875 -0.371473 -0.385876 -0.324651 -0.366918 -0.375651 -0.392136 -0.352359 -0.505754 -0.355797 0.261671 -0.696249 0.195203 0.231468 0.217994 0.222961 0.190543 0.227015 0.223960 0.191313 0.215800 0.266788 0.196134 0.186513 0.183403 0.193265 0.215004 0.190596 0.224465 0.241622 0.208415 0.180844 0.189782 0.216422 0.204188 0.185508 0.189816 0.228809 0.226342 0.191858 0.195138 0.210893 0.214306 0.209252 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 O O O C C C C C C C C C C C C C C C C C -0.287174 -0.264372 -0.243629 0.202097 -0.033243 0.029447 -0.014976 0.129554 0.061048 -0.001557 0.022394 0.125386 0.048143 -0.005025 0.028474 0.022965 -0.050603 0.031199 0.261671 -0.061798 0.00000 -3.16289561e-01 1.09826345e+00 -1.11181610e+00 2.19070905e+02 -2.78365081e+00 1.91556123e+02 2.47352008e+00 -3.31804570e-01 1.61377105e+02 -13.5953 -2.7128 -0.0007 -0.0004 0.0003 2.6276 14.1393 21.3860 26.1697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7260 19.5414 25.7775 34.6077 43.3742 46.2096 50.9660 54.8662 69.5264 82.8472 91.3791 103.0975 130.5826 136.7270 141.2375 146.6766 163.9298 193.0614 214.6891 232.3778 246.0949 264.0302 282.6476 323.2465 357.0379 392.0029 394.0042 433.0873 446.6516 484.2323 504.1089 569.8251 592.6423 638.9558 669.2869 720.1596 725.7022 726.4237 744.3924 750.4652 788.7352 805.8380 849.4509 851.1629 858.5737 880.2000 887.4756 890.8304 903.9406 910.3061 925.7411 938.9989 978.6197 988.6236 996.2628 1007.2641 1014.6941 1030.4841 1034.8774 1047.5412 1056.2551 1076.4155 1077.3182 1079.4395 1082.4963 1096.5450 1115.1509 1118.4322 1120.7609 1145.0072 1166.9768 1169.3347 1187.3420 1189.2205 1206.0961 1218.6447 1225.2811 1232.0959 1240.7179 1258.0485 1267.8717 1268.9072 1279.3804 1283.6433 1285.2825 1291.7245 1296.5913 1297.9354 1306.7185 1311.9343 1314.5525 1316.9131 1332.4522 1338.4892 1350.3319 1351.6981 1355.3145 1359.0848 1363.9777 1372.8392 1388.8804 1446.5135 1451.5232 1453.0380 1459.1135 1459.8750 1460.2932 1463.0761 1464.6451 1465.3148 1467.4126 1471.7558 1476.9863 1477.5463 1484.2777 1488.8129 1490.9089 1640.9117 2944.9543 2946.1878 2947.8660 2952.2986 2960.1691 2961.2219 2965.2709 2966.9667 2967.5459 2971.4180 2977.4237 2980.5159 2982.2204 2988.1626 2997.8764 2999.8507 3009.6923 3011.0503 3015.8143 3022.0635 3025.4263 3037.0702 3037.5270 3050.7193 3051.6795 3062.2455 3068.4574 3069.5705 3072.5498 3086.1832 3086.2899 3096.1223 4.4406 3.2903 3.1323 4.5652 2.3859 3.0126 3.4414 3.5415 4.5131 2.4571 2.1360 3.0466 2.9184 1.8610 2.6725 2.1628 2.8401 2.5365 2.9713 1.1133 2.3318 4.0683 3.0272 2.3130 2.8100 3.2912 2.7078 3.1185 3.0483 2.7583 2.6598 2.0567 3.5040 3.4874 2.3588 1.0635 1.2519 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