Gaussian 09 GINC-KIMIK2069 CBGUSER 000099535 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.2002999999998 0 1 AuxInfo=1/0/N:23,24,15,20,21,14,17,19,18,11,22,10,8,13,7,16,9,12,6,5,4,3,2,1/E:(1,2)/CRV:5.3,7.3,8.3,10.3,11.3,16.3,20.1,21.1/rA:46OOOO1O1CCCCCC3CCCCC3C3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;;s8;s2s7s8;s6s9;s8;s3s6;s9;s9;s2s4s12;s12;s13;s11;s12;s14s17;s3s5s19;s18;s18;s7;s8;s10;s13;s14;s14;s15;s15;s15;s17;s18;s19;s20;s20;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11203.inp" -scrdir="/scratch/" chk=000099535.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 000099535 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 8 9 9 9 10 11 12 12 12 13 13 14 14 14 15 15 15 17 17 18 18 18 19 19 20 20 20 21 23 23 23 24 24 24 6 7 10 16 13 22 16 22 7 11 13 10 25 9 10 12 26 11 14 15 27 19 16 17 20 18 28 21 29 30 31 32 33 21 34 23 24 35 22 36 37 38 39 40 41 42 43 44 45 46 1.4363 1.4372 1.4373 1.3784 1.4579 1.3622 1.2216 1.2267 1.522 1.4807 1.5041 1.4935 1.0801 1.5721 1.5203 1.536 1.1004 1.536 1.5554 1.5582 1.0968 1.3431 1.522 1.5052 1.5375 1.5229 1.0984 1.5044 1.0973 1.0975 1.0947 1.0979 1.0935 1.3414 1.0873 1.5285 1.5287 1.0968 1.478 1.0827 1.097 1.0961 1.0953 1.0859 1.0944 1.0976 1.0943 1.0952 1.0956 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 1 1 7 7 11 1 1 6 6 10 9 9 9 10 10 12 8 8 8 11 11 14 2 2 2 7 7 8 6 6 9 8 8 8 16 16 17 3 3 3 6 6 18 9 9 9 21 21 29 9 9 9 31 31 32 2 2 4 12 12 21 13 13 13 23 23 24 11 11 22 12 12 12 37 37 38 14 14 17 3 3 5 18 18 18 41 41 42 18 18 18 44 44 45 2 3 6 6 6 6 6 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 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 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 16 22 11 13 11 13 13 10 25 10 25 25 10 12 26 12 26 26 11 14 15 14 15 15 7 8 27 8 27 27 9 19 19 16 17 20 17 20 20 6 18 28 18 28 28 21 29 30 29 30 30 31 32 33 32 33 33 4 12 12 21 34 34 23 24 35 24 35 35 22 36 36 37 38 39 38 39 39 17 40 40 5 19 19 41 42 43 42 43 43 44 45 46 45 46 46 109.513 121.9462 122.1179 113.1894 118.1493 123.545 111.9182 111.7254 117.4005 121.8426 120.8858 113.8401 113.6708 113.9219 107.4976 101.78 109.2416 110.6449 107.5488 106.3018 115.4467 115.119 105.3099 107.4255 112.4168 103.9563 106.846 113.6738 108.1204 111.6337 116.1556 119.2054 124.5103 100.763 113.5616 112.0805 113.1157 108.2047 108.8673 108.5201 106.7757 107.0239 115.9846 109.273 108.8892 112.0898 111.1507 110.0439 108.2871 108.1504 106.9329 112.9814 110.3917 113.0906 106.4063 107.1791 106.3529 124.0713 109.5788 126.3407 123.3203 118.1159 118.4999 110.7241 110.7265 109.6261 110.4277 108.2846 106.9442 119.8408 123.2268 116.923 111.1271 111.1511 112.4105 107.7452 106.3765 107.7799 122.8616 117.7298 119.39 122.0896 117.4315 120.4728 114.0591 110.1246 112.0402 106.2135 109.6535 104.1262 111.9793 110.567 110.9015 107.5981 108.1567 107.4613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 16 16 16 10 10 22 22 22 13 13 11 11 13 13 1 1 7 7 13 13 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 25 25 25 10 10 10 12 12 12 26 26 26 9 9 9 12 12 12 26 26 26 9 9 9 10 10 10 26 26 26 8 8 14 14 15 15 8 8 8 11 11 11 15 15 15 8 8 8 11 11 11 14 14 14 6 6 9 9 8 8 17 17 20 20 8 8 16 16 20 20 8 8 8 16 16 16 17 17 17 3 3 3 6 6 6 28 28 28 9 9 29 29 30 30 12 12 34 34 13 13 13 24 24 24 35 35 35 13 13 13 23 23 23 35 35 35 11 11 36 36 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 10 10 10 16 16 13 13 13 22 22 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 7 8 27 4 12 6 18 28 5 19 10 25 10 25 9 19 9 19 9 19 3 18 28 3 18 28 3 18 28 2 8 27 2 8 27 2 8 27 11 14 15 11 14 15 11 14 15 2 7 27 2 7 27 2 7 27 16 17 20 16 17 20 16 17 20 6 19 6 19 6 19 21 29 30 21 29 30 21 29 30 31 32 33 31 32 33 31 32 33 22 36 22 36 2 4 2 4 2 4 21 34 21 34 21 34 37 38 39 37 38 39 37 38 39 23 24 35 23 24 35 23 24 35 17 40 17 40 17 40 14 40 14 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 3 5 3 5 149.4471 26.0747 -92.1004 175.2928 -3.6626 38.4995 164.2022 -79.3153 173.6378 -5.4649 14.9261 -142.8778 164.5481 6.7441 80.7515 -103.187 12.645 -171.2935 -140.3339 35.7276 90.9777 -29.1475 -152.6487 156.971 36.8458 -86.6553 -51.7556 -171.8807 64.6181 175.4194 -66.8236 57.7194 -119.6846 -1.9276 122.6154 39.5558 157.3129 -78.1442 61.939 -174.257 -55.2648 177.9351 -58.2609 60.7314 -59.0904 64.7136 -176.2942 85.6831 -36.8646 -159.4944 -37.2516 -159.7993 77.5709 -154.2692 83.183 -39.4467 -89.0153 32.2407 156.1318 33.748 155.004 -81.1049 149.7446 -88.9994 34.8918 -48.478 135.6943 -166.734 17.4383 75.1498 -100.6778 52.7537 -68.5862 173.1472 171.7056 50.3657 -67.9009 -71.3709 167.2891 49.0226 60.5742 179.5838 -61.4023 -57.8803 61.1293 -179.8568 178.9437 -62.0466 56.9672 -1.2055 179.9422 174.5037 -4.3485 -19.765 161.3092 -141.336 39.7382 97.9658 -80.96 0.8264 177.8718 114.8848 -68.0698 -124.7941 52.2513 177.7663 -62.2436 58.668 67.5504 -172.4595 -51.5478 -55.7569 64.2332 -174.8552 -62.4782 60.3526 178.1122 58.5856 -178.5836 -60.824 -177.7134 -54.8826 62.8769 -24.0158 154.402 98.957 -82.6252 -145.503 32.9147 -5.0663 176.5411 177.899 -0.4936 31.0115 150.3038 -94.3067 -91.9926 27.2997 142.6892 151.2253 -89.4823 25.9071 -65.5611 174.4607 55.3593 57.4416 -62.5366 178.362 175.052 55.0738 -64.0277 -15.3599 165.5222 163.5633 -15.5546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 15901 LenP2D= 50944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.79D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00235 0.00271 0.00328 0.00507 0.00619 0.00815 0.00896 0.01025 0.01223 0.01307 0.01334 0.01540 0.01778 0.01895 0.02047 0.02194 0.02278 0.02754 0.03194 0.03434 0.03555 0.03727 0.03936 0.04304 0.04407 0.04642 0.04744 0.04845 0.05192 0.05201 0.05247 0.05397 0.05427 0.05461 0.05489 0.05504 0.05625 0.05645 0.05661 0.05726 0.05764 0.06488 0.06775 0.07359 0.07617 0.08355 0.08598 0.09203 0.10276 0.10649 0.12458 0.14064 0.14753 0.15017 0.15423 0.15877 0.15900 0.15975 0.15994 0.15996 0.15999 0.16000 0.16000 0.16001 0.16024 0.16038 0.16067 0.16108 0.16131 0.16323 0.17239 0.17393 0.17441 0.17885 0.18767 0.19518 0.19738 0.21472 0.22273 0.23328 0.23746 0.24709 0.25011 0.25611 0.26032 0.26504 0.26831 0.27233 0.27794 0.28741 0.28917 0.29711 0.29886 0.30290 0.30507 0.30961 0.31640 0.31961 0.32236 0.33539 0.33705 0.33835 0.33915 0.33964 0.33979 0.34002 0.34025 0.34049 0.34073 0.34114 0.34199 0.34204 0.34241 0.34244 0.34280 0.34426 0.34576 0.34802 0.35146 0.35288 0.35661 0.36015 0.36357 0.37661 0.38450 0.45705 0.49750 0.53786 0.55485 0.90979 0.93899 RFO step: Lambda=-1.36649770D-07. 1 2 0.00079153 0.00000033 0.00000019 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 D1 D2 D3 D4 D5 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1.85200 1.85337 2.08779 1.85265 1.89345 1.93506 1.92411 1.92188 1.92633 1.90070 1.85397 1.96634 1.89951 1.94307 1.88895 1.88297 1.88041 2.12249 1.90365 2.25651 2.14199 2.03002 2.10953 1.98166 1.90399 1.85975 1.93211 1.90109 1.88136 2.14338 2.13847 2.00113 1.91991 1.91308 1.95858 1.89420 1.88248 1.89421 2.15260 2.04659 2.08354 2.07432 2.04561 2.16325 1.92103 1.91272 1.95133 1.88908 1.88935 1.89908 1.92353 1.92613 1.95235 1.88732 1.88947 1.88322 2.60332 0.41034 -1.64185 3.07649 -0.03309 0.69329 2.96998 -1.30063 3.00821 -0.13020 0.12465 -2.67606 2.79832 -0.00240 1.46243 -1.79268 0.28638 -2.96873 -2.43504 0.59304 1.45800 -0.68436 -2.83080 2.67528 0.53292 -1.61352 -0.90841 -3.05076 1.08598 3.08652 -1.10327 1.05155 -2.02306 0.07033 2.22515 0.78846 2.88185 -1.24651 1.02643 -3.09181 -1.00040 3.04447 -1.07377 1.01764 -1.09458 1.07037 -3.12141 1.51164 -0.65178 -2.76992 -0.61328 -2.77669 1.38834 -2.66992 1.44986 -0.66829 -1.55540 0.59988 2.74209 0.57558 2.73086 -1.41012 2.61588 -1.51203 0.63018 -0.83727 2.42804 -2.92402 0.34129 1.28970 -1.72817 0.93814 -1.20033 3.04281 3.04306 0.90460 -1.13546 -1.21037 2.93435 0.89430 1.03025 3.12532 -1.08779 -1.03993 1.05513 3.12521 3.10623 -1.08189 0.98818 0.00294 3.12177 3.02022 -0.14414 -0.35053 2.82628 -2.49056 0.68626 1.69856 -1.40781 0.00731 3.08764 2.04297 -1.15989 -2.16478 0.91555 3.03065 -1.17110 0.93486 1.09152 -3.11023 -1.00427 -1.06635 1.01508 3.12104 -0.92130 1.24245 -3.01406 1.25033 -2.86910 -0.84243 -2.90646 -0.74270 1.28397 -0.38824 2.72063 1.74894 -1.42538 -2.50542 0.60345 -0.11712 3.05786 3.08846 -0.01975 1.10782 -3.09976 -0.99266 -1.04058 1.03503 -3.14105 -3.10625 -1.03064 1.07646 -1.06603 3.13382 1.03696 1.12670 -0.95663 -3.05349 -3.07884 1.12101 -0.97585 -0.25385 2.89110 2.90886 -0.22937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000014 0.003586 0.000791 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.426943e-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 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 8 9 9 9 10 11 12 12 12 13 13 14 14 14 15 15 15 17 17 18 18 18 19 19 20 20 20 21 23 23 23 24 24 24 6 7 10 16 13 22 16 22 7 11 13 10 25 9 10 12 26 11 14 15 27 19 16 17 20 18 28 21 29 30 31 32 33 21 34 23 24 35 22 36 37 38 39 40 41 42 43 44 45 46 1.5357 1.5096 1.4997 1.4286 1.5033 1.4095 1.2372 1.2503 1.5036 1.5061 1.5251 1.5167 1.0967 1.5676 1.5435 1.5528 1.1043 1.5261 1.5512 1.5705 1.1073 1.3641 1.5549 1.5175 1.5645 1.5476 1.1127 1.521 1.1105 1.1072 1.1024 1.1047 1.1025 1.3577 1.097 1.5479 1.549 1.1107 1.4838 1.0933 1.1038 1.1038 1.1049 1.0975 1.1033 1.1052 1.1013 1.1041 1.1046 1.1067 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 13 1 1 7 7 11 1 1 6 6 10 9 9 9 10 10 12 8 8 8 11 11 14 2 2 2 7 7 8 6 6 9 8 8 8 16 16 17 3 3 3 6 6 18 9 9 9 21 21 29 9 9 9 31 31 32 2 2 4 12 12 21 13 13 13 23 23 24 11 11 22 12 12 12 37 37 38 14 14 17 3 3 5 18 18 18 41 41 42 18 18 18 44 44 45 2 3 6 6 6 6 6 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 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 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 16 22 11 13 11 13 13 10 25 10 25 25 10 12 26 12 26 26 11 14 15 14 15 15 7 8 27 8 27 27 9 19 19 16 17 20 17 20 20 6 18 28 18 28 28 21 29 30 29 30 30 31 32 33 32 33 33 4 12 12 21 34 34 23 24 35 24 35 35 22 36 36 37 38 39 38 39 39 17 40 40 5 19 19 41 42 43 42 43 43 44 45 46 45 46 46 108.384 119.4845 114.4521 116.8675 118.929 123.4471 112.6523 108.9089 114.794 121.0606 119.736 116.4202 113.3434 112.8315 107.7089 102.2516 109.682 110.9915 108.8507 106.9825 113.727 114.3479 104.5814 108.5297 112.3431 104.9252 106.6071 115.0227 106.8958 110.795 116.8438 117.3875 125.4095 102.4018 113.0238 111.6619 114.3217 106.6615 108.556 109.5591 106.1194 106.2 119.6266 106.1415 108.4854 110.8626 110.2517 110.1118 110.3723 108.9013 106.2281 112.667 108.8332 111.3336 108.2276 107.8834 107.7356 121.6118 109.072 129.2851 122.7282 116.3118 120.8646 113.5504 109.0824 106.5508 110.703 108.9296 107.7909 122.8015 122.5275 114.6593 110.0037 109.614 112.2205 108.5294 107.853 108.5301 123.3354 117.2608 119.3779 118.8577 117.1975 123.9446 110.0748 109.5957 111.8125 108.2316 108.2485 108.7939 110.2076 110.3509 111.8687 108.1386 108.26 107.8991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 16 16 16 10 10 22 22 22 13 13 11 11 13 13 1 1 7 7 13 13 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 25 25 25 10 10 10 12 12 12 26 26 26 9 9 9 12 12 12 26 26 26 9 9 9 10 10 10 26 26 26 8 8 14 14 15 15 8 8 8 11 11 11 15 15 15 8 8 8 11 11 11 14 14 14 6 6 9 9 8 8 17 17 20 20 8 8 16 16 20 20 8 8 8 16 16 16 17 17 17 3 3 3 6 6 6 28 28 28 9 9 29 29 30 30 12 12 34 34 13 13 13 24 24 24 35 35 35 13 13 13 23 23 23 35 35 35 11 11 36 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 10 10 10 16 16 13 13 13 22 22 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 7 8 27 4 12 6 18 28 5 19 10 25 10 25 9 19 9 19 9 19 3 18 28 3 18 28 3 18 28 2 8 27 2 8 27 2 8 27 11 14 15 11 14 15 11 14 15 2 7 27 2 7 27 2 7 27 16 17 20 16 17 20 16 17 20 6 19 6 19 6 19 21 29 30 21 29 30 21 29 30 31 32 33 31 32 33 31 32 33 22 36 22 36 2 4 2 4 2 4 21 34 21 34 21 34 37 38 39 37 38 39 37 38 39 23 24 35 23 24 35 23 24 35 17 40 17 40 17 40 14 40 14 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 3 5 3 149.161 23.511 -94.0643 176.2549 -1.8965 39.7856 170.234 -74.4476 172.3524 -7.4966 7.1114 -153.3201 160.2966 -0.1349 83.8042 -102.6995 16.4291 -170.0746 -139.5 33.9963 83.4846 -39.2671 -162.2445 153.2335 30.4818 -92.4956 -52.0959 -174.8476 62.175 176.8518 -63.2036 60.2499 -115.8933 4.0513 127.5048 45.1563 165.101 -71.4455 58.8039 -177.1561 -57.3413 174.4278 -61.5321 58.2826 -62.7216 61.3185 -178.8668 86.6104 -37.3486 -158.7048 -35.1371 -159.0962 79.5476 -152.9768 83.0642 -38.292 -89.1221 34.358 157.0986 32.9758 156.4559 -80.8035 149.8778 -86.6421 36.0986 -47.9727 139.1154 -167.528 19.5602 73.9077 -99.0042 53.7755 -68.7521 174.3551 174.3737 51.8461 -65.0467 -69.3236 168.1489 51.256 58.998 179.0372 -62.3595 -59.6232 60.416 179.0193 177.9325 -62.0282 56.5751 0.1735 178.8642 173.0507 -8.2586 -20.0835 161.9506 -142.6889 39.3453 97.3244 -80.6415 0.4343 176.9079 117.0597 -66.4667 -124.0184 52.4552 173.6658 -67.0753 53.5899 62.5606 -178.1806 -57.5153 -61.0777 58.1811 178.8464 -52.8063 71.1698 -172.7207 71.6128 -164.4111 -48.3015 -166.5612 -42.5851 73.5245 -22.2678 155.8703 100.1897 -81.6722 -143.5628 34.5752 -6.7085 175.1909 176.9743 -1.1263 63.4926 -177.5818 -56.8631 -59.5986 59.327 -179.9543 -177.9529 -59.0273 61.6914 -61.0731 179.5633 59.4246 64.5685 -54.7951 -174.9338 -176.3869 64.2495 -55.8892 -14.5429 165.6166 166.6718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2002999999998 AuxInfo=1/0/N:23,24,15,20,21,14,17,19,18,11,22,10,8,13,7,16,9,12,6,5,4,3,2,1/E:(1,2)/CRV:5.3,7.3,8.3,10.3,11.3,16.3,20.1,21.1/rA:46OOOO1O1CCCCCC3CCCCC3C3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;;s8;s2s7s8;s6s9;s8;s3s6;s9;s9;s2s4s12;s12;s13;s11;s12;s14s17;s3s5s19;s18;s18;s7;s8;s10;s13;s14;s14;s15;s15;s15;s17;s18;s19;s20;s20;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.702418 0.000000 3.182989 6.008929 0.000000 5.858287 2.297546 7.917967 0.000000 4.736845 7.415392 2.266266 9.011025 0.000000 1.436292 3.637425 2.404372 5.632079 4.005628 0.000000 1.437157 2.435925 3.825519 4.661754 5.507132 1.522046 0.000000 3.034123 2.330501 5.076885 3.531668 5.879604 2.909000 2.522930 0.000000 3.372870 3.155508 4.306255 4.195031 4.894549 2.560655 2.891636 1.572135 0.000000 2.425899 1.437341 5.030312 3.472433 6.359723 2.635485 1.493504 1.520279 2.588822 0.000000 2.552792 3.944525 2.792319 5.484507 3.538999 1.480687 2.575944 2.507436 1.536029 3.027288 0.000000 4.453345 2.371139 6.567885 2.451946 7.292155 4.365395 3.730200 1.535990 2.605613 2.371491 3.910456 0.000000 2.454928 4.829526 1.457927 6.831968 3.595034 1.504116 2.666295 4.381435 3.768857 4.014241 2.473358 5.800624 0.000000 4.677730 4.371359 5.254116 4.788311 5.192411 3.938251 4.397696 2.502702 1.555365 3.893990 2.608999 2.986594 5.041462 0.000000 4.196206 3.056040 4.769376 3.805352 5.618549 3.124453 3.282139 2.646673 1.558234 3.133686 2.459966 3.197616 3.974316 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6.114981 3.741589 3.822149 8.027153 5.186261 5.916330 5.546720 6.270901 4.772805 2.566470 8.236392 7.319805 0.000000 5.257470 4.177512 7.805905 4.247155 8.285607 5.678686 5.083706 2.878491 4.141389 3.717415 5.188946 2.196631 7.201150 4.107006 5.137477 3.473403 2.723878 8.139974 6.153218 1.103783 3.539235 7.398093 8.372906 9.550636 5.904027 2.567558 3.491654 7.549651 4.011249 5.188610 5.559330 6.050178 4.932736 3.026926 7.888875 6.260213 1.791953 0.000000 4.691898 3.074636 7.626209 3.542215 8.585592 5.268990 4.253910 2.811966 4.345505 2.822902 5.246708 2.230648 6.751321 4.902104 5.077909 2.743080 3.483588 7.414902 6.444490 1.104918 4.527988 7.544472 7.654762 8.854735 4.818996 2.836349 2.282463 7.128145 5.014726 5.974688 5.137536 6.135451 4.935846 3.813244 6.958189 6.828687 1.785228 1.792864 0.000000 6.674929 5.517526 7.525332 4.953171 7.313606 6.071935 6.294521 3.968102 3.502900 5.397917 4.792614 3.515251 7.209650 2.246586 3.881850 4.544538 2.123647 8.626747 5.182516 4.441777 1.097519 6.652627 9.360922 9.596403 7.240480 4.223541 6.052735 7.039430 2.747883 2.457989 4.918733 4.094894 3.417965 2.459001 8.636120 4.670094 4.692051 4.280685 5.446920 0.000000 3.646388 6.990397 2.559583 9.218112 4.261543 3.759503 4.506396 6.499984 6.229098 5.922564 4.814989 7.999475 2.872477 7.348395 6.746932 8.137527 8.925499 2.187597 4.765984 8.711653 8.671620 3.751042 1.103312 2.788437 4.477085 6.409486 6.177003 3.791431 7.229683 7.560019 6.303274 6.830102 7.804344 9.983391 3.095714 5.753013 9.743015 8.847422 8.316876 9.582233 0.000000 3.995070 6.798060 3.902325 9.099884 5.916426 4.301637 4.501603 6.892605 6.879304 5.938381 5.668661 8.257537 3.533331 8.206817 7.204613 8.112808 9.381793 2.182841 5.979193 8.871133 9.367633 5.213600 1.105185 2.779619 4.056542 6.937766 6.054604 4.336669 8.221065 8.534159 6.526930 7.451529 8.177559 10.370564 2.500998 7.044886 9.828798 9.176375 8.306602 10.361071 1.789332 0.000000 2.362767 5.697453 3.213963 7.996592 5.072452 3.054505 3.263213 5.387368 5.515261 4.581772 4.346850 6.807099 2.846968 6.768749 6.137438 6.897876 7.927089 2.208052 4.762924 7.330771 7.909926 4.252587 1.101277 3.518730 3.175425 5.280990 4.632062 3.896992 6.669835 7.221993 5.624756 6.505117 7.091593 8.931680 2.549617 5.809069 8.342667 7.529152 6.801238 8.915348 1.786357 1.794010 0.000000 5.008489 7.342898 2.652034 9.341793 4.426352 4.278274 5.209010 7.207757 6.494248 6.675399 5.153729 8.586932 2.771752 7.625572 6.444335 8.453465 9.310005 2.190876 4.972736 9.651253 8.945492 3.923473 2.831968 1.104058 5.040495 7.460492 7.274730 2.886068 7.812343 7.528472 5.906401 6.207190 7.500017 10.336453 3.087189 5.877748 10.580432 9.950038 9.421652 9.752643 2.622944 3.190118 3.837987 0.000000 5.275256 7.240727 3.964938 9.323344 6.030007 4.803580 5.252432 7.620827 7.188646 6.745249 6.009238 8.898186 3.491466 8.521273 7.018807 8.515846 9.826662 2.193080 6.182346 9.851426 9.697223 5.350011 2.755408 1.104557 4.721844 7.956795 7.210263 3.651398 8.785417 8.577793 6.247989 6.986137 7.991208 10.794507 2.530527 7.187528 10.723783 10.289242 9.459421 10.597635 3.077537 2.528453 3.782179 1.788376 0.000000 5.096025 6.465953 3.458066 8.319566 5.447544 4.144268 4.763070 6.840047 6.148375 6.148332 5.098661 8.025003 2.784427 7.422665 5.711573 7.597596 8.768709 2.213910 5.265511 9.183786 8.557133 4.654032 3.522261 1.106706 4.390271 7.341468 6.851613 2.403880 7.846931 7.339739 4.974499 5.524083 6.657891 9.710271 2.499566 6.185787 9.996763 9.662339 8.965607 9.380495 3.829266 3.777768 4.387330 1.791490 1.787804 0.000000 0.4628597 0.1749420 0.1463455 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= 275 275 275 275 275 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 15826 LenP2D= 50569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.94D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 275 275 275 275 275 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1111.33045745450 -1111.21097196546 0.119485489037 -1111.58480484356 -0.373832878097 -1111.71077697296 -0.125972129400 -1111.82586870267 -0.115091729716 -1111.83283775860 -0.006969055923 -1111.83436120362 -0.001523445023 -1111.83478035590 -0.000419152285 -1111.83481125719 -0.000030901288 -1111.83481464045 -0.000003383255 -1111.83519256253 -0.000377922081 -1111.83519809005 -0.000005527525 -1111.83519749900 0.000000591054 -1111.83519817552 -0.000000676521 -1111.83519821181 -0.000000036286 -1111.83519821501 -0.000000003209 -1111.83519821545 -0.000000000440 -1111.83519821538 0.000000000073 -1111.83519821537 0.000000000010 -1111.83519822 19 1.108123639442e+03 -7.135450581983e+03 2.644647631954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 402653184 MDV= 402486747 LenX= 402486747 LenY= 402405650 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.89373895e-01 2.36250289e-01 -1.24780236e-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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002103487 0.002257064 -0.061936641 -0.003065301 0.029644044 0.024715584 -0.028003652 0.006591955 -0.004088047 0.019556370 0.012394454 0.020143111 -0.031037765 -0.025304466 -0.010686118 0.005422340 0.001504426 0.034621979 0.002274572 0.003402058 0.023397784 -0.003811302 -0.015055107 -0.008963160 0.001975842 -0.003011976 -0.004279570 -0.010233972 -0.009864953 -0.010714468 0.032320645 -0.002012437 -0.006475905 -0.001669642 -0.010964673 -0.000276948 0.007729649 0.010525002 0.015416403 -0.005459952 0.001776967 0.001231566 -0.001407964 0.004178062 0.002420081 0.011779723 -0.012016378 -0.005747547 0.007429900 0.003396064 -0.000230013 -0.008451798 0.000044771 -0.007793832 -0.007107070 0.001139639 0.003565217 0.004759139 0.004324071 -0.006929440 -0.006183729 -0.002943214 0.002088456 0.031881021 -0.007425560 0.004498398 -0.012197672 0.018761929 -0.012789908 -0.003170414 -0.000921395 0.005542303 -0.008045885 0.010404260 0.004830200 -0.001304463 -0.003248895 -0.001906647 -0.001481869 0.002473756 -0.008165707 0.001938203 -0.002553716 0.007877397 -0.005513226 -0.003056872 -0.006842793 -0.004153283 -0.004066008 0.003234410 -0.001699499 0.005952696 -0.000178264 -0.003162720 -0.005407892 -0.000288777 0.007194838 0.000214313 -0.001007697 0.006691836 0.004745370 -0.000291132 0.007310534 0.002437482 0.004850709 0.000491382 -0.006382320 -0.000291133 0.004321061 -0.000284990 0.002653997 -0.001299619 -0.004586384 -0.002506606 -0.003370980 0.006032757 -0.002660583 0.003262567 -0.006810159 0.001663998 0.001842000 -0.004098748 -0.000576489 -0.008756275 0.001119937 0.001862377 0.004152664 -0.002034180 -0.003925245 -0.001250112 -0.004652639 -0.002385875 -0.001915610 0.005488420 -0.001002568 -0.000683998 -0.002106533 0.008327142 0.061936641 0.011024015 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1111.86750913337 -1111.86752097727 -0.000011843905 -1111.86752078685 0.000000190422 -1111.86752103011 -0.000000243264 -1111.86752104690 -0.000000016789 -1111.86752104959 -0.000000002686 -1111.86752105021 -0.000000000622 -1111.86752105027 -0.000000000055 -1111.86752105036 -0.000000000091 -1111.86752105 9 1.106567249504e+03 -7.062345132592e+03 2.609160668391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 402653184 MDV= 402486747 LenX= 402486747 LenY= 402405650 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821422 -18.807364 -18.806958 -18.778801 -18.761491 -10.042728 -10.035600 -9.999405 -9.994566 -9.993089 -9.986910 -9.960264 -9.960145 -9.958119 -9.944944 -9.939221 -9.927722 -9.927269 -9.924442 -9.923835 -9.918973 -9.908374 -9.888636 -9.876900 -1.021248 -1.007631 -0.995280 -0.958401 -0.936939 -0.820103 -0.779448 -0.750255 -0.736447 -0.733727 -0.695710 -0.682654 -0.650705 -0.645138 -0.620347 -0.616244 -0.603758 -0.583595 -0.571890 -0.549123 -0.532482 -0.509767 -0.504188 -0.498856 -0.488169 -0.471047 -0.459450 -0.455137 -0.436414 -0.429072 -0.423000 -0.419860 -0.404727 -0.401588 -0.398082 -0.393325 -0.392815 -0.384722 -0.380651 -0.378875 -0.371290 -0.365142 -0.359507 -0.355705 -0.353928 -0.349345 -0.342110 -0.334258 -0.331762 -0.325837 -0.320437 -0.317505 -0.310603 -0.300579 -0.298748 -0.295344 -0.289960 -0.268580 -0.262631 -0.259041 -0.251509 -0.241214 -0.232383 -0.228492 -0.108660 -0.065786 -0.045157 -0.016631 -0.015658 0.022504 0.052686 0.054187 0.059061 0.063412 0.069130 0.083152 0.087417 0.089471 0.092225 0.096143 0.099346 0.107160 0.109944 0.112761 0.118181 0.122799 0.126082 0.128478 0.134995 0.143051 0.146070 0.149214 0.154541 0.157588 0.160865 0.164516 0.166106 0.171411 0.175071 0.182330 0.185365 0.189653 0.192048 0.197269 0.205639 0.206334 0.211229 0.214961 0.221852 0.226120 0.232555 0.236246 0.245630 0.253855 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13276 0.85884 0.97834 0.98769 1.22733 1.12344 0.94457 0.40653 0.33226 0.28792 1.13247 0.85917 0.95704 0.90683 1.04161 1.20972 1.14019 0.23808 0.39059 0.33245 1.13243 0.85924 0.95212 0.90998 1.18010 0.99036 1.23680 0.38598 0.17759 0.41493 1.13254 0.85910 0.98157 0.84464 1.11853 1.19471 1.06104 0.30299 0.39076 0.29427 1.13255 0.85911 0.97932 0.86360 1.22968 1.12980 1.00652 0.35827 0.30686 0.35612 1.17437 0.81363 0.74402 0.63377 0.92361 0.89802 0.73534 -0.01243 -0.03949 0.00462 1.17438 0.81387 0.75291 0.64654 0.87523 0.94142 0.75672 0.07263 0.14428 0.10351 1.17430 0.81394 0.71534 0.65606 0.85587 0.85664 0.91885 0.02824 0.04369 0.22978 1.17433 0.81375 0.71405 0.62851 0.85281 0.87420 0.85666 0.00817 -0.01066 -0.06309 1.17443 0.81382 0.74113 0.61586 0.84652 0.89357 0.81445 0.06070 0.08101 0.12135 1.17444 0.81363 0.75580 0.41632 0.92169 0.90763 0.73272 -0.20262 -0.25066 0.16553 1.17431 0.81387 0.72233 0.57493 0.87179 0.87005 0.85880 -0.02681 0.02822 -0.00589 1.17448 0.81381 0.73969 0.64907 0.82932 0.79640 0.91268 0.00786 0.05728 0.12006 1.17425 0.81413 0.72085 0.69632 0.87216 0.88172 0.92781 0.09606 0.11995 0.23368 1.17423 0.81418 0.71961 0.75005 0.94150 0.93260 0.83833 0.24927 0.21375 0.14517 1.17469 0.81375 0.80260 0.29108 0.78237 0.81837 0.81611 0.08155 0.15204 0.11801 1.17442 0.81403 0.75015 0.52364 0.93057 0.88501 0.77913 0.13559 0.02621 0.22754 1.17433 0.81409 0.72488 0.57411 0.87121 0.85889 0.88241 0.04319 0.10995 0.01526 1.17433 0.81393 0.74491 0.64426 0.88806 0.96520 0.78157 0.09057 0.20982 0.26144 1.17425 0.81421 0.72402 0.72920 0.91085 0.92664 0.86707 0.20572 0.22374 0.16525 1.17445 0.81410 0.75111 0.53433 0.88473 0.93432 0.76061 0.02095 0.09944 0.23929 1.17458 0.81390 0.80046 0.24032 0.90597 0.79961 0.75193 0.15133 0.02642 0.14525 1.17422 0.81433 0.72264 0.70661 0.92525 0.92539 0.86426 0.22864 0.21193 0.14205 1.17425 0.81428 0.72375 0.71061 0.88781 0.93275 0.88586 0.17876 0.23857 0.17606 0.51282 0.23297 0.51376 0.18434 0.51377 0.22609 0.51065 0.25681 0.50796 0.24921 0.51204 0.26455 0.51209 0.24384 0.51099 0.25679 0.50968 0.22756 0.51248 0.24690 0.51716 0.29558 0.51136 0.21611 0.50842 0.24819 0.50828 0.25406 0.51210 0.25234 0.51417 0.26915 0.50743 0.24898 0.51133 0.28663 0.50884 0.23348 0.50767 0.24403 0.51066 0.26802 0.51172 0.28475 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 O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.279672 -0.208146 -0.239503 -0.180163 -0.221843 0.124557 -0.281505 -0.292715 0.151269 -0.162857 0.565530 0.118396 -0.100650 -0.536937 -0.778688 0.149431 -0.246283 -0.068315 -0.574085 -0.740947 -0.213321 0.190235 -0.715319 -0.722712 0.254212 0.301907 0.260144 0.232538 0.242826 0.223408 0.244075 0.232222 0.262759 0.240620 0.187263 0.272528 0.243385 0.237658 0.235556 0.216675 0.243588 0.202040 0.257686 0.248302 0.221321 0.203531 0.00000 1.18123014e+00 1.45890600e-01 -8.12323057e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0024 0.3708 -0.2065 3.0322 -163.9066 -146.6019 -145.2925 -27.1320 -19.6549 -8.5664 -11.9729 5.3318 6.6411 -27.1320 -19.6549 -8.5664 67.0834 -2.1502 6.5492 29.2130 29.0300 -23.4924 -1.7181 -11.4278 2.1736 -19.5647 -7286.5861 -2311.1406 -878.8483 -330.7796 -241.8488 -126.3080 -75.5583 -48.8423 -8.6230 -1724.5710 -1364.9372 -541.2064 -128.7451 -69.7167 23.1987 0 -1111.8675211 6.547E-9 3.162E-5 -8.9015603,3.9640403,4.93752,-20.1719585,-14.6129325,-6.3688927 C01 [X(C19H22O5)] 1.1812301 0.1458906 -0.0812323 @ -0.000053730 -0.000013603 -0.000114800 -0.000024806 0.000043661 0.000036935 -0.000068039 -0.000018789 0.000024412 -0.000026597 -0.000017375 -0.000007638 -0.000039469 -0.000017811 -0.000004272 0.000017083 -0.000120992 0.000033169 0.000042305 0.000078338 0.000152246 0.000000076 0.000015112 0.000017485 -0.000001356 0.000003394 -0.000065713 -0.000004644 -0.000056623 -0.000040661 0.000060743 0.000061121 -0.000001582 -0.000043966 -0.000008437 0.000046900 0.000083675 0.000035784 -0.000014684 -0.000009137 -0.000013641 0.000000669 -0.000007068 0.000015927 0.000031609 0.000088448 -0.000019490 -0.000004287 0.000020929 0.000005453 -0.000022265 -0.000032596 0.000043258 -0.000013114 -0.000024215 -0.000032236 -0.000002704 0.000017028 0.000011442 -0.000018027 0.000009525 -0.000023434 -0.000017362 0.000055331 -0.000005233 -0.000043299 0.000026223 -0.000016518 0.000016305 0.000003012 0.000009845 -0.000016728 0.000002942 0.000017011 -0.000002480 -0.000001914 -0.000004015 -0.000009255 0.000001767 0.000015305 -0.000001295 -0.000017865 0.000004342 0.000004354 -0.000007320 0.000000317 -0.000011576 -0.000007970 -0.000012105 -0.000007344 -0.000011315 0.000003385 0.000000851 -0.000007650 -0.000013774 0.000002079 -0.000001855 -0.000006108 -0.000012024 0.000005524 -0.000005157 0.000001706 -0.000015228 0.000003462 -0.000009539 -0.000001997 -0.000004044 -0.000006037 0.000011189 -0.000001655 0.000006462 -0.000002890 -0.000000915 -0.000002997 -0.000008850 0.000009952 -0.000003706 0.000000075 -0.000009745 -0.000008172 -0.000001919 -0.000003021 0.000011261 -0.000025851 0.000048919 0.000025826 0.000020262 -0.000006051 0.000014920 -0.000008139 0.000000866 0.000010201 -0.000012916 0.000012605 0.000018223 0.000003163 -0.000008728 0.000005948 308.2002999999998 AuxInfo=1/0/N:23,24,15,20,21,14,17,19,18,11,22,10,8,13,7,16,9,12,6,5,4,3,2,1/E:(1,2)/CRV:5.3,7.3,8.3,10.3,11.3,16.3,20.1,21.1/rA:46OOOO1O1CCCCCC3CCCCC3C3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;;s8;s2s7s8;s6s9;s8;s3s6;s9;s9;s2s4s12;s12;s13;s11;s12;s14s17;s3s5s19;s18;s18;s7;s8;s10;s13;s14;s14;s15;s15;s15;s17;s18;s19;s20;s20;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000099535 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H22O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.2002999999998 0 1 AuxInfo=1/0/N:23,24,15,20,21,14,17,19,18,11,22,10,8,13,7,16,9,12,6,5,4,3,2,1/E:(1,2)/CRV:5.3,7.3,8.3,10.3,11.3,16.3,20.1,21.1/rA:46OOOO1O1CCCCCC3CCCCC3C3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;;s8;s2s7s8;s6s9;s8;s3s6;s9;s9;s2s4s12;s12;s13;s11;s12;s14s17;s3s5s19;s18;s18;s7;s8;s10;s13;s14;s14;s15;s15;s15;s17;s18;s19;s20;s20;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18543.inp" -scrdir="/scratch/" chk=000099535-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 000099535 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000173 0.000041 0.007046 0.002150 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.011748e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2234.7496656144 284 664 284 88 88 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2002999999998 AuxInfo=1/0/N:23,24,15,20,21,14,17,19,18,11,22,10,8,13,7,16,9,12,6,5,4,3,2,1/E:(1,2)/CRV:5.3,7.3,8.3,10.3,11.3,16.3,20.1,21.1/rA:46OOOO1O1CCCCCC3CCCCC3C3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;;s8;s2s7s8;s6s9;s8;s3s6;s9;s9;s2s4s12;s12;s13;s11;s12;s14s17;s3s5s19;s18;s18;s7;s8;s10;s13;s14;s14;s15;s15;s15;s17;s18;s19;s20;s20;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.815190 0.000000 3.294626 6.081958 0.000000 5.977488 2.329024 7.993262 0.000000 4.800818 7.533580 2.291515 9.134068 0.000000 1.535684 3.652081 2.474088 5.657845 4.092111 0.000000 1.509638 2.505749 3.862311 4.755503 5.569980 1.503588 0.000000 3.043648 2.413264 5.187732 3.621778 6.015879 2.948908 2.581283 0.000000 3.378103 3.229853 4.386957 4.266939 4.981348 2.583255 2.947868 1.567610 0.000000 2.462376 1.499702 5.095703 3.553992 6.456434 2.629498 1.516677 1.543489 2.599470 0.000000 2.557661 3.981932 2.885066 5.522022 3.636793 1.506147 2.592330 2.516390 1.526076 3.019098 0.000000 4.491405 2.431121 6.671586 2.526805 7.433925 4.396351 3.796141 1.552822 2.599561 2.410564 3.916760 0.000000 2.607931 4.830908 1.503313 6.829160 3.651056 1.525134 2.667330 4.436806 3.806937 4.024523 2.522677 5.834946 0.000000 4.631207 4.474192 5.312171 4.920382 5.255600 3.950926 4.443293 2.506797 1.551180 3.916335 2.585917 3.017652 5.065628 0.000000 4.258501 3.072898 4.820762 3.784754 5.669085 3.122821 3.346322 2.627782 1.570526 3.127142 2.449946 3.131056 3.978974 2.533993 0.000000 4.794748 1.428573 6.947062 1.237208 8.077194 4.561995 3.668273 2.422030 3.248341 2.375143 4.441457 1.554943 5.838258 4.063350 3.088834 0.000000 5.592917 3.702702 7.254953 3.092284 7.639282 5.247903 4.981879 2.560698 2.879962 3.769331 4.374511 1.517469 6.593426 2.535025 3.273037 2.581509 0.000000 3.120654 5.425801 2.438665 7.591656 4.724810 2.656112 3.194139 5.495599 5.152816 4.706734 3.962974 6.845556 1.547649 6.509210 5.237995 6.648444 7.797046 0.000000 3.440178 5.337756 2.469919 6.763562 2.415932 2.453458 3.811043 3.728265 2.569445 4.362677 1.364103 5.072919 2.832897 3.001664 3.380731 5.722901 5.272126 4.329310 0.000000 5.070700 3.269185 7.703975 3.234693 8.446057 5.401841 4.601969 2.579195 3.946066 3.119151 5.078167 1.564457 6.906281 4.212839 4.671797 2.502067 2.502243 7.765721 6.204271 0.000000 5.637738 4.497803 6.739501 4.221698 6.775532 5.094970 5.225491 2.873228 2.529818 4.303457 3.910936 2.524647 6.316870 1.520980 3.075885 3.626011 1.357697 7.682058 4.505552 3.599813 0.000000 3.721662 6.315002 1.409546 7.980304 1.250254 2.862200 4.354293 4.944057 3.936784 5.274434 2.501117 6.387251 2.516477 4.483418 4.583573 6.921941 6.718379 3.769843 1.483836 7.446357 5.988738 0.000000 3.119950 6.193806 2.880273 8.471056 4.903524 3.333308 3.767398 6.014466 5.904724 5.220604 4.629190 7.444018 2.589485 7.177441 6.324579 7.428607 8.488890 1.547869 4.888661 8.125931 8.389403 4.147025 0.000000 4.635055 6.622362 2.995340 8.652525 5.081746 3.940093 4.601424 6.805853 6.235898 6.082598 5.027336 8.109549 2.522346 7.516206 6.071528 7.814774 8.941901 1.549030 5.140583 9.149102 8.728260 4.344255 2.547681 0.000000 2.206876 2.756211 4.268690 5.057565 6.240147 2.258158 1.096684 3.554996 3.931359 2.232310 3.548884 4.574981 2.905857 5.461743 4.027728 4.122570 5.827913 2.915872 4.689957 5.303762 6.175519 5.030016 3.553234 4.249359 0.000000 2.944838 3.341147 5.242802 4.549470 5.837144 3.232440 3.026995 1.104297 2.174859 2.179440 2.746538 2.204381 4.733673 2.713484 3.553420 3.359629 3.050591 5.772496 3.741258 2.671085 3.201015 4.884008 6.028618 7.157301 4.054876 0.000000 2.660584 2.103418 5.733727 3.994138 7.094698 3.358182 2.121913 2.195887 3.530079 1.107270 3.866386 2.817715 4.727824 4.688056 4.212166 2.881950 4.294097 5.196620 5.142920 2.936496 4.967501 5.961545 5.434210 6.660756 2.614815 2.406744 0.000000 3.493009 4.867833 2.105070 6.644972 3.962988 2.123115 3.150509 4.685173 3.807006 4.355301 2.741803 5.932194 1.112670 5.027731 3.562288 5.786423 6.541409 2.173759 3.011921 7.174669 6.217966 2.869098 3.519166 2.602836 3.323381 5.177241 5.221372 0.000000 4.576136 5.094878 5.312296 5.716055 4.972394 4.157804 4.737365 2.815965 2.198167 4.262437 2.794045 3.499039 5.294708 1.110514 3.502480 4.761533 3.135328 6.716653 2.961995 4.379006 2.173159 4.351494 7.162852 7.794964 5.817595 2.562524 4.853521 5.452729 0.000000 5.272286 5.223692 5.284059 5.591178 4.969951 4.344878 5.074519 3.484519 2.193870 4.764741 2.890205 3.993579 5.188545 1.107171 2.696338 4.851072 3.345168 6.705711 2.912973 5.271792 2.151795 4.329794 7.486015 7.520275 6.039550 3.753204 5.631333 4.978689 1.773777 0.000000 3.959490 2.584858 4.647488 3.711439 5.917354 2.812105 2.786067 2.913238 2.239676 2.825828 2.712717 3.497669 3.528216 3.518492 1.102364 3.038590 4.003948 4.563531 3.779353 4.945915 4.053706 4.740496 5.749227 5.380444 3.223701 3.902101 3.921288 3.068032 4.387386 3.744507 0.000000 4.842371 4.138928 4.642142 4.756575 5.250080 3.504080 4.088336 3.563194 2.192520 4.125344 2.663094 4.135865 4.015472 2.769608 1.104730 4.163759 4.024809 5.369532 3.168562 5.679729 3.505672 4.281207 6.542025 5.971907 4.733017 4.354128 5.215891 3.398443 3.722747 2.472176 1.788150 0.000000 5.104731 3.094323 5.921121 3.069534 6.680870 4.123849 4.093320 2.918736 2.223008 3.517488 3.437812 2.833758 5.051683 2.761849 1.102463 2.653364 2.696105 6.246339 4.356902 4.384161 2.717234 5.634843 7.332292 7.078457 4.720215 3.907613 4.524047 4.614213 3.829960 2.970988 1.782424 1.782659 0.000000 6.597132 4.304290 8.336427 3.084519 8.711956 6.291529 5.913830 3.554380 3.954297 4.608726 5.460999 2.232021 7.631068 3.533923 4.150033 2.975488 1.097016 8.796626 6.350599 2.765339 2.138915 7.804000 9.509036 9.929764 6.684421 4.016362 5.027197 7.536225 4.101682 4.230538 4.828430 4.870072 3.374200 0.000000 3.156849 4.779518 3.387386 6.962576 5.668128 2.804828 2.808914 5.305145 5.164016 4.269075 4.232465 6.509971 2.146643 6.638328 5.094785 6.098568 7.577092 1.110652 4.890557 7.385388 7.645906 4.608517 2.178267 2.164342 2.191340 5.710682 4.716155 2.554227 6.952640 6.932861 4.254394 5.389209 5.997832 8.509760 0.000000 4.394122 5.956312 3.414909 7.084284 2.648734 3.478266 4.736303 4.130946 2.858598 5.053904 2.158700 5.293003 3.896563 2.693518 3.682020 6.106124 5.187127 5.402879 1.093319 6.428371 4.190968 2.179642 5.949924 6.125437 5.669276 4.081790 5.836706 3.943454 2.547162 2.340142 4.329995 3.316583 4.502112 6.217630 5.964589 0.000000 6.107062 3.782964 8.701649 3.055014 9.446803 6.366054 5.505267 3.529929 4.771221 3.991199 6.022645 2.201672 7.844028 4.921926 5.269925 2.751883 2.753633 8.688210 7.152571 1.103805 4.017283 8.440339 9.117713 10.034229 6.114981 3.741589 3.822149 8.027152 5.186261 5.916329 5.546720 6.270901 4.772806 2.566470 8.236392 7.319804 0.000000 5.257470 4.177512 7.805905 4.247154 8.285607 5.678686 5.083706 2.878491 4.141389 3.717415 5.188946 2.196630 7.201149 4.107006 5.137477 3.473401 2.723878 8.139974 6.153218 1.103783 3.539235 7.398093 8.372906 9.550635 5.904026 2.567558 3.491653 7.549650 4.011249 5.188609 5.559329 6.050178 4.932736 3.026926 7.888875 6.260213 1.791952 0.000000 4.691898 3.074636 7.626208 3.542215 8.585592 5.268990 4.253909 2.811966 4.345505 2.822901 5.246708 2.230647 6.751320 4.902104 5.077909 2.743079 3.483588 7.414902 6.444490 1.104918 4.527988 7.544471 7.654762 8.854735 4.818996 2.836349 2.282462 7.128144 5.014725 5.974688 5.137536 6.135450 4.935846 3.813243 6.958190 6.828686 1.785228 1.792863 0.000000 6.674928 5.517527 7.525331 4.953171 7.313606 6.071935 6.294521 3.968102 3.502900 5.397918 4.792614 3.515251 7.209650 2.246586 3.881851 4.544537 2.123648 8.626748 5.182516 4.441778 1.097518 6.652627 9.360922 9.596404 7.240480 4.223541 6.052735 7.039430 2.747883 2.457989 4.918733 4.094894 3.417966 2.459002 8.636121 4.670093 4.692051 4.280685 5.446919 0.000000 3.646388 6.990396 2.559584 9.218112 4.261543 3.759503 4.506396 6.499985 6.229098 5.922564 4.814989 7.999476 2.872477 7.348395 6.746932 8.137527 8.925499 2.187597 4.765984 8.711653 8.671621 3.751042 1.103312 2.788437 4.477085 6.409485 6.177003 3.791431 7.229682 7.560019 6.303274 6.830102 7.804344 9.983391 3.095714 5.753013 9.743014 8.847422 8.316876 9.582233 0.000000 3.995069 6.798059 3.902326 9.099884 5.916426 4.301637 4.501603 6.892604 6.879304 5.938381 5.668660 8.257537 3.533331 8.206817 7.204613 8.112808 9.381793 2.182841 5.979192 8.871132 9.367633 5.213600 1.105185 2.779618 4.056542 6.937766 6.054603 4.336669 8.221064 8.534158 6.526929 7.451529 8.177559 10.370564 2.500998 7.044886 9.828797 9.176374 8.306601 10.361071 1.789332 0.000000 2.362767 5.697453 3.213964 7.996592 5.072451 3.054505 3.263212 5.387369 5.515261 4.581773 4.346849 6.807100 2.846967 6.768749 6.137438 6.897876 7.927089 2.208052 4.762924 7.330771 7.909926 4.252587 1.101277 3.518729 3.175426 5.280990 4.632062 3.896991 6.669834 7.221993 5.624755 6.505117 7.091593 8.931680 2.549617 5.809069 8.342667 7.529152 6.801238 8.915348 1.786356 1.794009 0.000000 5.008488 7.342898 2.652034 9.341794 4.426352 4.278274 5.209010 7.207757 6.494248 6.675399 5.153729 8.586933 2.771752 7.625573 6.444335 8.453465 9.310005 2.190876 4.972736 9.651253 8.945493 3.923473 2.831967 1.104058 5.040496 7.460492 7.274730 2.886068 7.812342 7.528473 5.906400 6.207190 7.500017 10.336454 3.087188 5.877749 10.580432 9.950038 9.421651 9.752643 2.622944 3.190118 3.837986 0.000000 5.275256 7.240726 3.964938 9.323344 6.030007 4.803580 5.252432 7.620827 7.188647 6.745249 6.009237 8.898186 3.491466 8.521273 7.018807 8.515846 9.826662 2.193079 6.182346 9.851425 9.697223 5.350011 2.755409 1.104557 4.721844 7.956795 7.210263 3.651398 8.785417 8.577793 6.247989 6.986137 7.991208 10.794507 2.530526 7.187528 10.723782 10.289241 9.459421 10.597634 3.077538 2.528454 3.782179 1.788376 0.000000 5.096025 6.465953 3.458066 8.319567 5.447544 4.144269 4.763070 6.840048 6.148375 6.148333 5.098661 8.025004 2.784428 7.422666 5.711573 7.597597 8.768709 2.213911 5.265510 9.183787 8.557134 4.654033 3.522262 1.106706 4.390272 7.341468 6.851614 2.403880 7.846931 7.339740 4.974499 5.524084 6.657891 9.710272 2.499566 6.185787 9.996763 9.662339 8.965607 9.380495 3.829266 3.777768 4.387330 1.791490 1.787803 0.000000 C19H22O5 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 0 308.2002999999998 AuxInfo=1/0/N:23,24,15,20,21,14,17,19,18,11,22,10,8,13,7,16,9,12,6,5,4,3,2,1/E:(1,2)/CRV:5.3,7.3,8.3,10.3,11.3,16.3,20.1,21.1/rA:46OOOO1O1CCCCCC3CCCCC3C3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;;s8;s2s7s8;s6s9;s8;s3s6;s9;s9;s2s4s12;s12;s13;s11;s12;s14s17;s3s5s19;s18;s18;s7;s8;s10;s13;s14;s14;s15;s15;s15;s17;s18;s19;s20;s20;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4628597 0.1749420 0.1463455 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= 17766 NPrTT= 90670 LenC2= 15826 LenP2D= 50569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.94D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 275 275 275 275 276 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1111.37949797887 -1111.51149936155 -0.132001382677 -1111.53408416390 -0.022584802352 -1110.98343384355 0.550650320348 -1111.83326665531 -0.849832811754 -1111.84517012381 -0.011903468502 -1111.86516650050 -0.019996376687 -1111.86699189936 -0.001825398859 -1111.86708862448 -0.000096725122 -1111.86710202937 -0.000013404889 -1111.86747981824 -0.000377788871 -1111.86748473144 -0.000004913205 -1111.86748224631 0.000002485135 -1111.86748518148 -0.000002935175 -1111.86748529630 -0.000000114815 -1111.86748529920 -0.000000002905 -1111.86748529985 -0.000000000654 -1111.86748529989 -0.000000000039 -1111.86748529993 -0.000000000040 -1111.86748530002 -0.000000000083 -1111.86748530 20 1.106567402978e+03 -7.062345317374e+03 2.609160763481e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264490 IEndB= 264490 NGot= 402653184 MDV= 402486275 LenX= 402486275 LenY= 402405178 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652436 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= 800000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 3.20D+02 7.83D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.31D+02 2.34D+00. 138 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 3.88D-01 4.01D-02. 138 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 2.46D-04 9.44D-04. 92 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 4.29D-08 1.11D-05. 9 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 3.39D-12 9.61D-08. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 2.58D-15 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 656 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.929 15.517 214.332 -4.652 0.752 155.800 402.874 76.826 430.892 -31.042 -5.105 292.945 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10338.900S 2017-06-28T07:00:03.000+02:00 -18.82142 -18.80736 -18.80695 -18.77880 -18.76149 -10.04273 -10.03560 -9.99940 -9.99456 -9.99309 -9.98691 -9.96026 -9.96014 -9.95812 -9.94494 -9.93922 -9.92772 -9.92727 -9.92444 -9.92384 -9.91898 -9.90838 -9.88864 -9.87690 -1.02125 -1.00763 -0.99528 -0.95840 -0.93694 -0.82010 -0.77945 -0.75025 -0.73645 -0.73373 -0.69571 -0.68265 -0.65071 -0.64514 -0.62035 -0.61625 -0.60376 -0.58359 -0.57189 -0.54912 -0.53248 -0.50977 -0.50419 -0.49885 -0.48817 -0.47105 -0.45945 -0.45514 -0.43641 -0.42907 -0.42300 -0.41986 -0.40473 -0.40159 -0.39808 -0.39332 -0.39282 -0.38472 -0.38065 -0.37888 -0.37129 -0.36514 -0.35951 -0.35571 -0.35393 -0.34935 -0.34211 -0.33426 -0.33176 -0.32584 -0.32044 -0.31751 -0.31060 -0.30058 -0.29875 -0.29534 -0.28996 -0.26858 -0.26263 -0.25904 -0.25151 -0.24121 -0.23238 -0.22849 -0.10866 -0.06579 -0.04516 -0.01663 -0.01565 0.02251 0.05269 0.05419 0.05906 0.06341 0.06913 0.08315 0.08742 0.08947 0.09223 0.09614 0.09935 0.10716 0.10994 0.11276 0.11818 0.12280 0.12608 0.12848 0.13499 0.14305 0.14607 0.14922 0.15454 0.15759 0.16087 0.16452 0.16611 0.17141 0.17508 0.18233 0.18536 0.18965 0.19205 0.19727 0.20564 0.20633 0.21123 0.21497 0.22185 0.22612 0.23255 0.23625 0.24563 0.25385 0.25770 0.26326 0.26618 0.27727 0.28020 0.28850 0.29295 0.30279 0.30589 0.31123 0.31464 0.31745 0.32468 0.33222 0.33510 0.34005 0.34169 0.34861 0.35799 0.36624 0.36738 0.37519 0.38227 0.38988 0.39264 0.40088 0.40265 0.40929 0.41753 0.42240 0.42413 0.43707 0.44252 0.44541 0.45861 0.46106 0.47517 0.47755 0.48017 0.48446 0.49017 0.49264 0.50273 0.51617 0.52501 0.53340 0.55143 0.56155 0.57766 0.58470 0.59799 0.61515 0.62349 0.63670 0.64764 0.65937 0.67011 0.69074 0.72413 0.73870 0.74264 0.75366 0.76681 0.77922 0.78941 0.80896 0.82699 0.82792 0.84044 0.85097 0.85889 0.88036 0.89247 0.89813 0.90397 0.90506 0.92230 0.92853 0.94016 0.95644 0.96094 0.98058 0.98925 0.99950 1.01612 1.02730 1.03873 1.04262 1.05991 1.07614 1.08110 1.09538 1.10279 1.11728 1.12795 1.13071 1.13826 1.14730 1.15798 1.16389 1.17200 1.18746 1.19529 1.21645 1.23047 1.24296 1.27578 1.28309 1.29876 1.32216 1.34857 1.37933 1.38466 1.40169 1.41964 1.47298 1.52651 1.65449 1.71128 1.75041 1.78407 1.79418 22.31566 22.43221 22.46498 22.48021 22.51809 22.55111 22.57832 22.58366 22.61484 22.62488 22.63355 22.64168 22.65859 22.66581 22.67054 22.68463 22.70744 22.71935 22.76635 41.50379 41.51384 41.51602 41.54932 41.57076 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 O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.279694 -0.208142 -0.239513 -0.180157 -0.221836 0.124760 -0.281575 -0.292760 0.151278 -0.162795 0.565422 0.118395 -0.100593 -0.536885 -0.778666 0.149379 -0.246277 -0.068424 -0.574041 -0.740948 -0.213303 0.190188 -0.715271 -0.722730 0.254198 0.301902 0.260132 0.232495 0.242819 0.223410 0.244068 0.232219 0.262760 0.240636 0.187289 0.272520 0.243393 0.237661 0.235555 0.216663 0.243582 0.202036 0.257676 0.248308 0.221328 0.203537 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 O O O O O C C C C C C C C C C C C C C C C C C C -0.279694 -0.208142 -0.239513 -0.180157 -0.221836 0.124760 -0.027377 0.009142 0.151278 0.097337 0.565422 0.118395 0.131901 -0.070656 -0.039619 0.149379 -0.005641 0.118865 -0.301521 -0.024338 0.003360 0.190188 -0.011978 -0.049556 0.00000 -1.17633478e+00 -1.74542596e-01 -9.46446254e-02 2.52928807e+02 1.55174209e+01 2.14332254e+02 -4.65214666e+00 7.51713791e-01 1.55800241e+02 -9.5732 -0.0005 -0.0001 0.0008 3.4215 8.7973 35.3730 60.1878 64.1093 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.2679 60.1854 64.0890 98.2857 110.3031 118.9982 152.5031 169.6212 185.4539 193.1518 201.8610 211.4345 220.6922 226.8795 235.1179 237.9692 249.9744 259.7598 272.2703 280.4291 303.3775 317.6102 343.3672 351.4535 370.8370 381.4615 419.5961 434.9137 448.9711 485.4887 495.1070 529.9327 548.4951 571.8801 608.3992 635.7606 652.4616 666.5673 679.4498 686.9478 694.0399 700.7695 729.5239 739.7376 787.7130 795.1136 815.1733 836.8283 858.4895 867.1593 885.2081 900.8762 908.0108 915.3664 923.4026 929.9653 943.2494 958.6732 962.4084 971.8415 981.6817 992.3695 996.3870 1012.9972 1031.1546 1046.1266 1055.5457 1098.6193 1104.6963 1120.5334 1133.4396 1141.1924 1152.2203 1169.0933 1172.7473 1188.2522 1194.7982 1216.6917 1238.6538 1244.4048 1259.0419 1271.5594 1279.3673 1289.1846 1295.0760 1314.4886 1327.0149 1331.5219 1338.9969 1350.0138 1361.4909 1369.1423 1377.8444 1390.2033 1397.0992 1398.2761 1405.7267 1456.1089 1464.6975 1468.5582 1474.2769 1478.7072 1479.0005 1483.0447 1485.5407 1500.6000 1622.2549 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