Gaussian 09 GINC-KIMIK2029 CBGUSER 000259693 EM64L-G09RevD.01 20-Feb-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 264.19079999999985 0 1 AuxInfo=1/0/N:14,20,18,10,12,11,9,19,16,17,21,15,7,5,13,8,6,4,3,2,1/CRV:2.3,3.3,8.3,10.3,11.3,12.3/rA:45OOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s2s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s16;s16;s1;s18;s2;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31887.inp" -scrdir="/scratch/" chk=000259693.chk nprocshared=4 mem=7GB #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 000259693 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 8 40 13 42 21 45 5 8 9 14 6 10 22 7 13 23 11 15 24 12 25 11 26 27 12 28 29 30 31 32 33 16 34 35 36 37 17 18 17 38 39 19 20 41 21 43 21 44 1.4364 0.9741 1.434 0.9796 1.3754 0.9878 1.5632 1.5606 1.5377 1.5333 1.5303 1.5391 1.1228 1.5558 1.5397 1.117 1.5462 1.5145 1.1237 1.5514 1.1079 1.539 1.105 1.1067 1.5469 1.1019 1.1021 1.1089 1.1072 1.1034 1.1 1.5366 1.1149 1.0948 1.1003 1.0937 1.4139 1.4024 1.502 1.1113 1.114 1.4005 1.3957 1.0927 1.4005 1.0878 1.4007 1.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 13 21 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 13 6 6 6 11 11 15 1 1 1 4 4 12 4 4 4 11 11 26 5 5 5 12 12 28 7 7 7 9 9 30 8 8 8 10 10 32 2 2 2 6 6 16 4 4 4 35 35 36 7 7 17 13 13 13 17 17 38 15 15 16 15 15 20 17 17 21 18 18 21 3 3 19 1 2 3 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 40 42 45 8 9 14 9 14 14 6 10 22 10 22 22 7 13 23 13 23 23 11 15 24 15 24 24 4 12 25 12 25 25 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 6 16 34 16 34 34 35 36 37 36 37 37 17 18 18 17 38 39 38 39 39 16 19 19 20 41 41 21 43 43 21 44 44 19 20 20 110.3278 110.9091 112.071 99.8878 107.6752 114.1924 115.473 109.0655 110.3183 110.3614 104.1297 108.7128 119.7682 106.8771 106.5828 107.773 112.2612 109.9301 109.8799 109.1111 107.853 110.9302 110.6802 107.7323 112.8274 107.5482 106.8575 108.0039 111.5924 107.6427 105.2245 112.3385 112.0184 110.1082 110.6804 110.0599 110.2253 109.8588 105.8268 104.2735 111.5058 111.6835 111.7122 111.0473 106.7197 113.3036 109.2422 109.6266 109.3796 108.9786 106.0541 106.7651 110.0014 111.3249 110.7892 111.2012 106.8041 112.0333 109.8899 101.386 110.7464 111.5194 110.9355 111.7311 109.9284 112.3226 106.4133 108.1428 108.0608 120.7928 120.1746 118.9853 115.1828 109.3904 108.1903 108.8694 109.6036 105.1296 122.7566 120.161 117.0822 121.8606 119.7039 118.4352 119.0336 121.7164 119.2498 117.843 120.7161 121.4409 115.2872 122.6065 122.1058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D156 D157 D158 D159 D160 D161 40 40 40 42 42 42 45 45 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 13 13 13 23 23 23 5 5 5 7 7 7 23 23 23 6 6 6 15 15 15 24 24 24 6 6 11 11 24 24 1 1 1 4 4 4 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 2 2 2 6 6 6 34 34 34 7 7 18 18 7 7 17 17 13 13 38 38 39 39 15 15 16 16 15 15 41 41 17 17 43 43 18 18 44 44 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 8 13 13 13 21 21 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 12 25 6 16 34 19 20 6 10 22 6 10 22 6 10 22 1 12 25 1 12 25 1 12 25 11 26 27 11 26 27 11 26 27 35 36 37 35 36 37 35 36 37 7 13 23 7 13 23 7 13 23 12 28 29 12 28 29 12 28 29 11 15 24 11 15 24 11 15 24 2 16 34 2 16 34 2 16 34 9 30 31 9 30 31 9 30 31 17 18 17 18 17 18 10 32 33 10 32 33 10 32 33 7 30 31 7 30 31 7 30 31 8 32 33 8 32 33 8 32 33 17 38 39 17 38 39 17 38 39 16 19 16 19 20 41 20 41 15 19 15 19 15 19 21 43 21 43 21 44 21 44 3 20 3 20 3 19 3 19 177.4802 62.2925 -61.0041 -61.4857 62.0737 179.4913 -179.9245 -0.1633 174.1833 44.4265 -68.9018 -64.9029 165.3402 52.0119 57.964 -71.7928 174.8789 -156.3829 -37.077 85.0566 88.5028 -152.1914 -30.0577 -36.3587 82.9471 -154.9192 58.2079 -63.9131 179.46 168.7836 46.6626 -69.9643 -67.0064 170.8726 54.2457 51.4483 169.357 -70.2884 -59.3111 58.5976 178.9522 172.867 -69.2244 51.1302 63.2399 -175.6246 -55.5722 -175.9465 -54.811 65.2414 -54.8077 66.3278 -173.6198 -34.8275 -155.527 85.1695 -158.6984 80.6021 -38.7014 80.0168 -40.6828 -159.9863 -56.1622 177.7984 61.3029 -178.7733 55.1873 -61.3082 63.1721 -62.8673 -179.3627 -58.1427 178.7803 54.7188 61.7745 -61.3025 174.636 -179.3946 57.5284 -66.5331 53.0444 -69.1663 175.0194 177.8797 55.669 -60.1452 -64.5331 173.2562 57.4419 -25.7598 156.7653 -150.7313 31.7938 91.2757 -86.1992 133.6976 13.4237 -104.7645 16.812 -103.4619 138.3499 -105.5285 134.1976 16.0094 -54.2733 67.8609 -176.6094 68.1166 -169.7492 -54.2195 -175.6455 -53.5113 62.0184 11.0146 130.7816 -110.6016 131.576 -108.657 9.9598 -109.4098 10.3572 128.974 -87.746 149.2728 35.2621 36.5626 -86.4185 159.5707 160.9575 37.9763 -76.0344 1.5176 -178.6424 179.0221 -1.1379 178.5984 -1.2491 1.0781 -178.7695 -6.8624 173.293 116.3958 -63.4488 -129.1148 51.0406 0.4335 -179.6875 -179.7176 0.1614 -0.2955 179.7366 179.5539 -0.414 -179.8647 0.3729 0.2533 -179.5092 179.8103 -0.4447 -0.2221 179.523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13672 LenP2D= 44152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.93D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00255 0.00357 0.00494 0.00567 0.00666 0.00843 0.01064 0.01210 0.01226 0.01509 0.01557 0.01660 0.02017 0.02070 0.02079 0.02082 0.02098 0.02102 0.02118 0.02300 0.02486 0.03146 0.03368 0.03610 0.03771 0.04002 0.04172 0.04344 0.04415 0.04597 0.04735 0.04783 0.04956 0.04991 0.05137 0.05320 0.05342 0.05382 0.05535 0.05551 0.05658 0.05698 0.05791 0.06103 0.06169 0.06860 0.06870 0.07136 0.07232 0.07427 0.08110 0.08181 0.08290 0.09430 0.09673 0.09928 0.11086 0.11807 0.13065 0.13820 0.14302 0.15412 0.15643 0.15952 0.15997 0.16000 0.16003 0.16010 0.16041 0.16145 0.16214 0.17253 0.18309 0.18505 0.19655 0.20883 0.21495 0.22492 0.23520 0.24462 0.24868 0.25219 0.25346 0.26240 0.27138 0.27369 0.27560 0.27914 0.28256 0.28356 0.28859 0.29183 0.29312 0.30954 0.31158 0.31356 0.31926 0.31971 0.32086 0.32209 0.32454 0.32775 0.32835 0.32982 0.33082 0.33171 0.33357 0.33502 0.33618 0.33668 0.33841 0.34323 0.34519 0.34657 0.35012 0.35509 0.38649 0.39348 0.40079 0.41654 0.44155 0.45523 0.45574 0.46957 0.49411 0.50014 0.51391 0.52395 RFO step: Lambda=-4.71374900D-07. 1 2 3 0.00153979 0.00000288 0.00000000 0.00000416 0.00000335 0.00000335 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 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0.00282 0.00303 0.00299 0.00396 0.00418 0.00304 0.00402 0.00423 -0.00001 -0.00040 -0.00033 -0.00058 -0.00097 -0.00090 -0.00086 -0.00125 -0.00118 -0.00137 -0.00118 -0.00050 -0.00031 0.00090 0.00083 0.00003 -0.00004 0.00179 0.00160 0.00211 0.00193 0.00227 0.00208 0.00031 0.00031 0.00049 0.00050 0.00025 0.00019 0.00032 0.00026 -0.00002 -0.00002 -0.00003 -0.00002 -0.00025 -0.00025 -0.00019 -0.00019 2.77860 1.87018 2.80062 1.87412 2.66091 1.86939 2.95060 2.93190 2.92207 2.93216 2.90418 2.93408 2.10385 2.94837 2.92204 2.10023 2.94332 2.90527 2.10764 2.95740 2.10509 2.93715 2.09908 2.09145 2.96638 2.08578 2.09176 2.09272 2.09094 2.08977 2.08911 2.90779 2.08562 2.08696 2.08452 2.08465 2.70304 2.68077 2.89028 2.09630 2.09076 2.67219 2.66345 2.06857 2.66204 2.07012 2.67276 2.07474 1.90054 1.89064 1.93234 1.72770 1.89433 1.98428 2.01648 1.90750 1.92786 1.95699 1.82284 1.86617 2.09619 1.85087 1.85790 1.89248 1.98865 1.90804 1.91918 1.90008 1.85373 1.94157 1.95096 1.84718 1.99434 1.84208 1.87689 1.93692 1.99171 1.90598 1.82228 1.89288 1.91069 1.94787 1.90088 1.93007 1.90008 1.91587 1.86698 1.81066 1.94603 1.94125 1.95894 1.93593 1.87235 1.96477 1.90640 1.91876 1.93024 1.88545 1.85495 1.84583 1.89587 1.95139 1.93899 1.95366 1.87817 1.95424 1.94529 1.79996 1.91460 1.92430 1.92294 1.95774 1.90434 1.95365 1.87522 1.87856 1.89162 2.11665 2.10963 2.05595 1.97279 1.89325 1.91097 1.90294 1.92191 1.85822 2.12693 2.09545 2.06075 2.13477 2.08677 2.06165 2.11015 2.10377 2.06926 2.07736 2.09868 2.10715 2.04293 2.14759 2.09266 -3.12649 1.10380 -1.04069 -1.33578 0.81628 2.87890 -3.13900 -0.00259 3.11127 0.81456 -1.15037 -1.06202 2.92446 0.95953 1.09079 -1.20592 3.11233 -2.90476 -0.75122 1.28479 1.36059 -2.76905 -0.73304 -0.82603 1.32751 -2.91966 0.96384 -1.13440 3.10195 2.88458 0.78634 -1.26049 -1.22250 2.96244 0.91561 0.86645 2.94216 -1.24740 -1.04529 1.03042 3.12405 3.00084 -1.20663 0.88700 1.06485 -3.07511 -1.00438 -3.06886 -0.92563 1.14510 -0.96594 1.17728 -3.03517 -0.56048 -2.67241 1.52165 -2.77340 1.39786 -0.69127 1.41037 -0.70156 -2.79069 -0.97653 3.05404 1.01575 3.12189 0.86928 -1.16902 1.09773 -1.15488 3.09001 -1.09965 3.01426 0.89356 1.02891 -1.14036 3.02212 3.08206 0.91279 -1.20791 0.92845 -1.22285 3.03132 -3.12538 1.00650 -1.02252 -1.06701 3.06487 1.03585 -0.34134 2.84850 -2.56588 0.62396 1.67891 -1.41444 2.54365 0.46104 -1.60897 0.42601 -1.65661 2.55658 -1.59761 2.60295 0.53295 -0.92800 1.20994 -3.04991 1.17072 -2.97453 -0.95119 -3.07423 -0.93629 1.08704 0.08231 2.13623 -2.04680 2.18552 -2.04373 0.05642 -2.00346 0.05047 2.15062 -1.33542 2.83524 0.81407 0.83905 -1.27347 2.98855 2.96057 0.84805 -1.17312 0.06134 -3.09168 -3.12706 0.00311 3.09844 -0.04167 0.00346 -3.13665 -0.31294 2.83986 1.79408 -1.33631 -2.45636 0.69644 -0.00961 3.13399 3.12099 -0.01859 -0.00359 3.13989 3.13655 -0.00316 -3.13709 0.00951 0.00253 -3.13405 -3.13919 -0.00292 0.00051 3.13678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000022 0.007718 0.001540 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.387325e-06 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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 8 40 13 42 21 45 5 8 9 14 6 10 22 7 13 23 11 15 24 12 25 11 26 27 12 28 29 30 31 32 33 16 34 35 36 37 17 18 17 38 39 19 20 41 21 43 21 44 1.4701 0.9895 1.4823 0.9917 1.4081 0.9892 1.5613 1.5516 1.5463 1.5517 1.5369 1.5527 1.1133 1.5603 1.5463 1.1114 1.5576 1.5374 1.1154 1.5647 1.114 1.5543 1.1108 1.1068 1.5698 1.1038 1.1069 1.1074 1.1065 1.1059 1.1054 1.5387 1.1037 1.1044 1.1031 1.1031 1.4304 1.4186 1.5295 1.1094 1.1063 1.4141 1.4095 1.0946 1.4087 1.0954 1.4143 1.0979 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 13 21 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 13 6 6 6 11 11 15 1 1 1 4 4 12 4 4 4 11 11 26 5 5 5 12 12 28 7 7 7 9 9 30 8 8 8 10 10 32 2 2 2 6 6 16 4 4 4 35 35 36 7 7 17 13 13 13 17 17 38 15 15 16 15 15 20 17 17 21 18 18 21 3 3 19 1 2 3 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 40 42 45 8 9 14 9 14 14 6 10 22 10 22 22 7 13 23 13 23 23 11 15 24 15 24 24 4 12 25 12 25 25 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 6 16 34 16 34 34 35 36 37 36 37 37 17 18 18 17 38 39 38 39 39 16 19 19 20 41 41 21 43 43 21 44 44 19 20 20 108.9449 108.3333 110.7349 99.0007 108.5341 113.6605 115.5452 109.3026 110.4591 112.1146 104.4319 106.9375 120.1054 106.0528 106.4535 108.4239 113.9586 109.3233 109.9846 108.8438 106.1969 111.2278 111.8008 105.8541 114.2763 105.5221 107.5271 110.9918 114.1146 109.1972 104.3864 108.469 109.4785 111.6 108.9292 110.5749 108.8769 109.7729 106.9561 103.7571 111.4407 111.273 112.2326 110.9301 107.2738 112.5673 109.2311 109.9329 110.5914 108.0392 106.281 105.7585 108.5891 111.8501 111.0716 111.9619 107.6011 112.0014 111.4398 103.0867 109.704 110.2523 110.1996 112.1646 109.1083 111.948 107.4413 107.6273 108.3844 121.2748 120.8713 117.7965 113.035 108.4673 109.5087 109.0157 110.12 106.4667 121.8624 120.0621 118.0722 122.3169 119.5615 118.1215 120.8949 120.54 118.565 119.0164 120.2508 120.7327 117.0468 123.0419 119.9106 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D156 D157 D158 D159 D160 40 40 40 42 42 42 45 45 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 13 13 13 23 23 23 5 5 5 7 7 7 23 23 23 6 6 6 15 15 15 24 24 24 6 6 11 11 24 24 1 1 1 4 4 4 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 2 2 2 6 6 6 34 34 34 7 7 18 18 7 7 17 17 13 13 38 38 39 39 15 15 16 16 15 15 41 41 17 17 43 43 18 18 44 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 8 13 13 13 21 21 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 12 25 6 16 34 19 20 6 10 22 6 10 22 6 10 22 1 12 25 1 12 25 1 12 25 11 26 27 11 26 27 11 26 27 35 36 37 35 36 37 35 36 37 7 13 23 7 13 23 7 13 23 12 28 29 12 28 29 12 28 29 11 15 24 11 15 24 11 15 24 2 16 34 2 16 34 2 16 34 9 30 31 9 30 31 9 30 31 17 18 17 18 17 18 10 32 33 10 32 33 10 32 33 7 30 31 7 30 31 7 30 31 8 32 33 8 32 33 8 32 33 17 38 39 17 38 39 17 38 39 16 19 16 19 20 41 20 41 15 19 15 19 15 19 21 43 21 43 21 44 21 44 3 20 3 20 3 19 3 -179.1591 63.2393 -59.6285 -76.1493 47.173 165.3463 -179.8648 -0.1614 178.2308 46.6528 -65.9351 -60.8662 167.5558 54.9679 62.4587 -69.1194 178.2927 -166.4769 -43.0967 73.5579 77.9027 -158.717 -42.0624 -47.399 75.9812 -167.3642 55.2397 -65.0019 177.7367 165.3065 45.0649 -72.1965 -69.9889 169.7695 52.5081 49.5782 168.5022 -71.5328 -59.9601 58.9639 178.9289 171.8452 -69.2308 50.7342 61.0372 -176.1279 -57.4897 -175.8306 -52.9956 65.6426 -55.3317 67.5033 -173.8585 -32.0344 -153.0086 87.3057 -158.8007 80.2251 -39.4606 80.8995 -40.0747 -159.7604 -55.9802 174.9397 58.1464 178.8093 49.7292 -67.0642 62.8499 -66.2302 176.9765 -62.9634 172.7414 51.2028 59.0152 -65.28 173.1814 176.6298 52.3346 -69.204 53.2209 -70.0329 173.7135 -179.0266 57.7196 -58.534 -61.1128 175.6333 59.3798 -19.5429 163.2728 -147.0022 35.8135 96.2347 -80.9496 145.8358 26.5579 -92.0352 24.5028 -94.775 146.6318 -91.4496 149.2725 30.6793 -53.1899 69.3015 -174.7653 67.0824 -170.4262 -54.4931 -176.1454 -53.654 62.2791 4.6103 122.2359 -117.4469 125.0502 -117.3242 2.993 -114.9641 2.6614 122.9787 -76.5136 162.4703 46.6615 48.1076 -72.9085 171.2828 169.6779 48.6618 -67.1469 3.5931 -177.0723 -179.1389 0.1958 177.4762 -2.4349 0.1966 -179.7146 -18.0328 162.6199 102.672 -76.6754 -140.8688 39.7838 -0.5682 179.5468 178.7913 -1.0937 -0.2198 179.8917 179.6925 -0.1959 -179.7408 0.5461 0.1464 -179.5667 -179.848 -0.1528 0.0399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.19079999999985 AuxInfo=1/0/N:14,20,18,10,12,11,9,19,16,17,21,15,7,5,13,8,6,4,3,2,1/CRV:2.3,3.3,8.3,10.3,11.3,12.3/rA:45OOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s2s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s16;s16;s1;s18;s2;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.566601 0.000000 10.789863 6.662532 0.000000 2.425773 4.444468 8.441982 0.000000 3.641291 2.974360 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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 1.13228 0.85951 0.94050 0.90705 0.99097 1.22103 1.25508 0.20930 0.46458 0.47181 1.13228 0.85951 0.94298 0.89418 1.28345 1.19286 0.98905 0.47954 0.42508 0.22691 1.13226 0.85948 0.94597 0.88889 1.02981 1.14663 1.29779 0.26259 0.35347 0.51412 1.17434 0.81388 0.72229 0.50288 0.85331 0.86699 0.86447 -0.05750 -0.03705 -0.13725 1.17431 0.81392 0.71528 0.61753 0.86955 0.85464 0.89813 0.02211 0.03207 0.10742 1.17429 0.81393 0.71755 0.61372 0.87572 0.86367 0.89536 0.04308 0.02104 0.18224 1.17428 0.81393 0.71755 0.58391 0.87008 0.87526 0.88806 0.03474 0.10713 0.12220 1.17446 0.81393 0.74038 0.59325 0.83937 0.82077 0.88144 0.10091 0.06428 0.19082 1.17427 0.81409 0.72043 0.65863 0.86461 0.90686 0.89803 0.10754 0.19675 0.19887 1.17426 0.81417 0.72042 0.64721 0.84881 0.90713 0.91666 0.09061 0.20299 0.26986 1.17427 0.81412 0.71981 0.65333 0.87358 0.87215 0.91840 0.10805 0.14346 0.23197 1.17428 0.81414 0.72259 0.62684 0.88564 0.86562 0.91735 0.16275 0.10907 0.18369 1.17440 0.81395 0.73379 0.61292 0.91229 0.92309 0.72093 0.07506 0.17312 0.03503 1.17418 0.81422 0.72124 0.72851 0.93380 0.93134 0.86994 0.23177 0.28238 0.15421 1.17430 0.81374 0.74556 0.43457 0.90445 0.90545 0.80900 -0.04000 -0.11355 0.12467 1.17421 0.81407 0.71985 0.67009 0.88242 0.89377 0.92250 0.12455 0.16591 0.24390 1.17435 0.81377 0.75290 0.39979 0.92141 0.90006 0.78131 -0.13658 -0.05425 0.15810 1.17433 0.81396 0.75043 0.54484 0.92060 0.92898 0.78534 0.00193 0.15832 0.24772 1.17426 0.81398 0.74346 0.57029 0.92470 0.91306 0.82316 0.12205 0.20282 0.25150 1.17426 0.81408 0.74029 0.54491 0.92750 0.90444 0.83129 0.16500 0.12583 0.26214 1.17442 0.81395 0.77760 0.29744 0.76733 0.96282 0.82072 -0.00838 -0.07838 0.16049 0.51124 0.26029 0.51269 0.22587 0.51132 0.28644 0.52149 0.25237 0.51631 0.27835 0.51434 0.26292 0.51701 0.25170 0.51801 0.25335 0.51369 0.25892 0.51803 0.28974 0.51241 0.26613 0.51804 0.27242 0.51752 0.23866 0.51724 0.25576 0.50771 0.22571 0.51907 0.26595 0.50945 0.26230 0.50609 0.24460 0.49747 0.16462 0.51975 0.25615 0.49387 0.17145 0.51511 0.21970 0.51944 0.25198 0.48533 0.16104 -0.3574 -1.6477 -0.7759 1.8560 -112.0372 -127.8811 -126.7579 -13.4588 1.1063 6.9682 10.1882 -5.6557 -4.5325 -13.4588 1.1063 6.9682 -15.9066 -23.2537 -15.3439 55.6683 -50.7893 -33.9056 3.3144 1.7619 10.7211 -5.9706 -6004.4884 -1664.7106 -512.4160 -458.9592 13.5107 -22.9130 57.2264 -15.4874 -2.5302 -1339.6672 -1323.7889 -374.0616 14.5634 3.6308 15.5881 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:14,20,18,10,12,11,9,19,16,17,21,15,7,5,13,8,6,4,3,2,1/CRV:2.3,3.3,8.3,10.3,11.3,12.3/rA:45OOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s2s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s16;s16;s1;s18;s2;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.704679 0.000000 11.102714 6.553894 0.000000 2.490612 4.541763 8.659421 0.000000 3.711081 3.088073 8.023295 1.561339 0.000000 5.006250 2.511109 6.543987 2.570327 1.536904 0.000000 5.439585 2.984406 5.797208 3.010448 2.512441 1.560294 0.000000 1.470118 5.273238 10.103017 1.551636 2.367145 3.796728 4.357518 0.000000 3.250078 4.830061 8.127709 1.546262 2.522603 3.011402 2.588410 2.620632 0.000000 3.762288 3.727178 9.151400 2.461125 1.552719 2.677123 3.981430 2.499382 3.829989 0.000000 4.695717 4.433933 6.618176 2.564395 2.945714 2.573013 1.557562 3.966419 1.554271 4.432878 0.000000 2.547387 5.065357 10.434022 2.462178 2.456556 3.891867 4.918923 1.564705 3.870587 1.569844 4.936689 0.000000 6.275737 1.482279 6.220186 3.967961 2.585217 1.546331 2.544572 4.944624 4.460343 3.190837 3.933916 4.674273 0.000000 2.832262 5.480714 8.822578 1.551681 2.605769 3.131775 3.738657 2.531208 2.544787 3.060700 3.137500 3.063532 4.534289 0.000000 6.908418 3.404172 4.260719 4.460582 3.893457 2.565131 1.537411 5.865987 3.976044 5.225284 2.599743 6.329582 2.922655 4.912378 0.000000 7.497119 2.496396 4.922927 5.083335 3.916530 2.522511 3.037024 6.262370 5.367649 4.582052 4.440638 6.068460 1.538672 5.373298 2.587451 0.000000 7.766456 3.186795 3.713505 5.276019 4.402270 2.903725 2.587055 6.627713 5.123019 5.449424 3.866585 6.781537 2.558995 5.594870 1.430370 1.529461 0.000000 7.682368 4.654653 3.746310 5.364654 5.073635 3.879799 2.571827 6.786743 4.528358 6.498314 3.022860 7.464493 4.331977 5.771683 1.418617 3.863683 2.439457 0.000000 9.131649 4.328963 2.402325 6.644455 5.815857 4.310207 3.880999 8.026649 6.390220 6.829841 5.015589 8.185198 3.841543 6.869595 2.464192 2.524802 1.414128 2.800484 0.000000 9.060630 5.512195 2.480890 6.718179 6.344929 5.028180 3.881778 8.160708 5.927763 7.697348 4.404410 8.762144 5.204569 7.015781 2.477286 4.368481 2.840121 1.409469 2.443726 0.000000 9.710288 5.370473 1.408096 7.266831 6.652371 5.195301 4.390720 8.704548 6.732850 7.834404 5.237375 9.075055 4.999420 7.492449 2.854153 3.835104 2.455600 2.433273 1.408712 1.414330 0.000000 4.014087 2.774108 8.186003 2.165638 1.113291 2.132549 2.645732 2.584949 2.672454 2.151645 3.186549 2.823780 2.845821 3.531584 4.056390 4.259601 4.646564 5.155464 6.036976 6.443545 6.813198 0.000000 5.131029 3.431065 6.520202 2.788146 2.174295 1.111353 2.188556 4.123850 3.366653 2.990532 2.826102 4.153200 2.141255 2.746191 2.852148 2.643709 3.042440 4.086384 4.336989 5.130372 5.226164 3.061186 0.000000 5.577726 2.636624 6.196507 3.321923 2.674317 2.151616 1.115377 4.394006 2.782002 4.132878 2.144734 4.990230 2.788652 4.400615 2.154192 3.507982 3.122667 2.995461 4.350900 4.272041 4.819167 2.322600 3.075280 0.000000 2.116435 5.160038 10.236231 2.178018 2.681334 4.115554 4.446120 1.114009 2.736003 3.007896 4.126944 2.202680 5.144457 3.482105 5.982301 6.527304 6.815735 6.836718 8.206940 8.227368 8.831758 2.407900 4.685592 4.204579 0.000000 3.521257 4.703148 8.436332 2.176947 2.784737 3.435773 2.881514 2.760473 1.110778 4.077200 2.183283 4.042024 4.681350 3.495921 4.293353 5.709572 5.460335 4.799767 6.723192 6.203179 7.042773 2.466431 4.065880 2.621062 2.410413 0.000000 3.093754 5.933888 8.767066 2.195163 3.498982 4.008756 3.539150 2.988139 1.106778 4.641837 2.191940 4.406072 5.504854 2.737140 4.783727 6.331216 5.994629 5.123037 7.190445 6.483361 7.403724 3.709609 4.177655 3.796148 3.177327 1.782094 0.000000 4.628218 3.354625 9.328565 3.407494 2.209579 3.129941 4.427547 3.301314 4.622117 1.103784 5.140080 2.234724 3.138140 4.150286 5.569288 4.598751 5.625288 6.896458 6.963899 8.031452 8.054354 2.382549 3.628733 4.384846 3.529807 4.672902 5.519854 0.000000 4.251410 4.163913 9.074652 2.948783 2.209799 2.853211 4.323339 3.219276 4.377029 1.106875 4.783267 2.220594 3.279049 2.988253 5.380442 4.438612 5.428026 6.686529 6.742350 7.795471 7.812968 3.069476 2.767650 4.710060 3.941829 4.839903 5.111467 1.780191 0.000000 4.934738 5.069750 6.507956 2.898787 3.439188 2.890756 2.188275 4.396594 2.202896 4.766938 1.107387 5.283706 4.278301 2.883205 2.831453 4.551577 3.956158 3.165924 4.997404 4.403089 5.184482 3.960372 2.699787 3.069372 4.790871 3.103608 2.500694 5.588617 4.878543 0.000000 5.384171 5.024986 6.494800 3.502572 3.916763 3.528946 2.196663 4.758866 2.169127 5.439247 1.106462 5.866916 4.734194 4.130169 2.848327 5.105501 4.259617 2.759172 5.222997 4.099469 5.166231 3.941690 3.852908 2.466907 4.743294 2.453138 2.516171 6.081551 5.860530 1.771321 0.000000 2.592827 5.923105 10.985101 2.987091 3.234204 4.509519 5.616700 2.185082 4.467746 2.221672 5.511852 1.105910 5.329444 3.037587 6.965028 6.609530 7.367181 8.092854 8.742621 9.363929 9.648009 3.814479 4.514966 5.849018 3.054940 4.825891 4.829177 2.960658 2.363351 5.662685 6.487869 0.000000 3.096890 5.386229 11.181527 3.385979 3.207086 4.674235 5.662246 2.226618 4.640931 2.232588 5.771470 1.105445 5.250169 4.149223 7.085300 6.725811 7.504270 8.231092 8.907316 9.530706 9.826800 3.249597 5.079478 5.550456 2.411110 4.583933 5.185504 2.401503 2.988629 6.238194 6.628607 1.784488 0.000000 6.308213 2.038642 7.085568 4.230209 2.781625 2.188775 3.506709 4.980475 5.043381 2.798547 4.750219 4.364969 1.103665 4.671372 3.983737 2.181358 3.501995 5.400477 4.684388 6.241568 5.935469 3.158653 2.537075 3.744032 5.274687 5.292044 6.059118 2.561574 2.705660 5.020281 5.646832 4.920775 4.867914 0.000000 3.137237 5.603515 9.274735 2.218209 2.815684 3.398490 4.373682 2.801351 3.517469 2.698687 4.069720 2.745931 4.561235 1.104401 5.484158 5.433548 5.927940 6.492288 7.201366 7.673991 7.980630 3.840981 2.898378 5.029942 3.858879 4.363058 3.798990 3.776870 2.313869 3.805482 5.118775 2.436038 3.838119 4.437906 0.000000 2.445243 6.493341 9.620017 2.178332 3.535722 4.171137 4.574060 2.746076 2.851802 3.926379 3.665134 3.530368 5.612574 1.103083 5.750947 6.437735 6.552455 6.445833 7.790095 7.700564 8.298511 4.327690 3.808031 5.182905 3.693434 3.784545 2.604879 5.021415 3.907041 3.352825 4.495581 3.338081 4.545129 5.762446 1.779546 0.000000 3.868342 5.437272 7.948506 2.214496 2.979268 2.936517 3.366054 3.510310 2.746201 3.678977 2.760991 4.021933 4.342537 1.103080 4.274064 4.884260 4.935716 5.048429 6.109003 6.202259 6.660391 3.936013 2.289958 4.241546 4.349047 3.810030 2.954234 4.704614 3.460423 2.176149 3.742460 4.035823 5.111193 4.623013 1.781660 1.789163 0.000000 7.579674 3.419617 5.212503 5.242623 4.213943 2.853287 3.600458 6.452984 5.691214 4.683395 4.787669 6.158929 2.163261 5.213620 3.183753 1.109396 2.162342 4.394028 2.930692 4.829908 4.225366 4.796047 2.528514 4.287881 6.891298 6.208352 6.565795 4.822968 4.278925 4.655943 5.554762 6.523560 6.907046 2.428695 5.135953 6.269697 4.638419 0.000000 8.408114 2.649215 4.952334 6.037436 4.744477 3.479983 3.964486 7.108530 6.340436 5.255388 5.442117 6.790372 2.174482 6.403974 3.408145 1.106312 2.174230 4.559414 2.697595 4.845636 4.074809 4.947509 3.698912 4.232452 7.297692 6.574029 7.341680 5.060834 5.131387 5.622852 6.035804 7.365830 7.332620 2.561602 6.395322 7.482703 5.965794 1.774960 0.000000 0.989547 7.258302 11.988764 3.345972 4.376254 5.777635 6.264052 2.021150 4.105755 4.201345 5.594621 2.760439 6.941489 3.758733 7.763340 8.244943 8.592284 8.563383 9.976689 9.952034 10.590316 4.547335 5.968333 6.296122 2.375447 4.196803 3.962304 4.926276 4.749505 5.898878 6.245017 2.754181 2.972063 6.888942 3.908203 3.373974 4.822176 8.353634 9.101983 0.000000 7.353749 5.216599 4.628575 5.222009 5.202626 4.255176 2.772400 6.590408 4.123190 6.711815 2.694459 7.476784 4.975235 5.692360 2.177832 4.758464 3.436770 1.094638 3.894956 2.153896 3.416055 5.214709 4.507130 3.073899 6.574246 4.336836 4.554375 7.193441 6.998169 2.926644 2.066419 8.114478 8.236347 6.037392 6.550288 6.212988 5.033739 5.280982 5.516149 8.228489 0.000000 7.121355 0.991708 5.875009 4.872594 3.585308 2.815869 2.751331 5.733000 4.849806 4.498158 4.238035 5.755486 2.026176 5.847648 2.895727 2.580328 2.787681 3.978243 3.815304 4.769796 4.696419 3.187035 3.744334 2.264312 5.541372 4.661481 5.930164 4.242928 4.957224 4.930315 4.635545 6.639321 6.114939 2.859777 6.126858 6.818628 5.690197 3.642952 2.717613 7.724101 4.547942 0.000000 9.874002 4.690692 2.589292 7.392872 6.439664 4.938474 4.768775 8.726971 7.295507 7.274674 5.983649 8.717665 4.196656 7.558514 3.461190 2.721043 2.184925 3.895719 1.095395 3.427090 2.158712 6.691399 4.906672 5.214873 8.941495 7.635573 8.130375 7.308275 7.092827 5.933478 6.270214 9.237616 9.406726 4.856230 7.759176 8.526274 6.813355 2.964927 2.521034 10.695556 4.990064 4.292451 0.000000 9.730253 6.518833 2.753329 7.485698 7.250438 6.005503 4.751026 8.919104 6.541243 8.655069 5.035821 9.637385 6.270758 7.769691 3.466144 5.466306 3.937933 2.179675 3.443374 1.097851 2.189199 7.311445 6.098556 5.078914 8.948816 6.784750 6.970385 9.025085 8.781828 5.007870 4.530551 10.237002 10.410200 7.319263 8.502750 8.356101 6.939677 5.904891 5.922108 10.627278 2.478563 5.730375 4.337066 0.000000 11.506659 7.264351 0.989221 9.113234 8.597677 7.159347 6.250904 10.571483 8.436843 9.811856 6.903666 11.022616 6.974934 9.282423 4.734476 5.757960 4.437237 3.938796 3.241325 2.542866 1.986858 8.727896 7.146429 6.621364 10.672697 8.726004 8.991674 10.038691 9.777427 6.784093 6.633664 11.582962 11.783880 7.893221 9.819397 10.006814 8.387571 6.066186 5.857780 12.405796 4.647163 6.523503 3.560712 2.393763 0.000000 0.7459877 0.1678572 0.1477803 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= 248 249 249 249 250 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13603 LenP2D= 43856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.26D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 248 249 250 250 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -924.320197064065 -924.434033034459 -0.113835970394 -924.743367981606 -0.309334947147 -924.753624839486 -0.010256857880 -924.758900697269 -0.005275857783 -924.759606341451 -0.000705644182 -924.759662449783 -0.000056108332 -924.759668572363 -0.000006122580 -924.759586682549 0.000081889815 -924.759587252652 -0.000000570104 -924.759587217981 0.000000034671 -924.759587465885 -0.000000247904 -924.759587474835 -0.000000008950 -924.759587475588 -0.000000000754 -924.759587475702 -0.000000000113 -924.759587475689 0.000000000013 -924.759587476 16 9.208884604921e+02 -5.723831935420e+03 2.094436798357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40608609e-01 -6.48261081e-01 -3.05277442e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006316262 -0.020645479 0.011392557 -0.009182590 0.013719851 -0.024651785 0.026801189 -0.000535724 0.005760348 -0.004601978 0.006804296 -0.016811574 -0.001783045 -0.003888762 0.001230762 -0.002093142 0.003593658 -0.000649798 -0.001986542 0.002141135 0.000285878 0.006688869 0.000375499 0.004362262 -0.004477629 -0.006609537 0.001160538 0.004195436 0.008752106 -0.000402884 0.002113830 -0.006276733 -0.003159618 -0.003850460 0.005746242 -0.002529178 0.001990239 0.003143563 0.017872611 -0.003020038 -0.001877115 0.004184577 -0.003166819 -0.000304958 -0.002331346 -0.002671431 0.015853839 0.008823884 0.001382349 0.001840106 0.001382246 -0.001351357 -0.009415655 -0.003134306 -0.001739493 -0.006150853 -0.002839788 -0.002816198 0.001376465 -0.000665838 -0.000850065 0.004513330 0.001597830 -0.000919636 -0.003071777 0.005852100 0.000747256 0.002070472 -0.004888374 -0.004352667 -0.002385860 0.003717410 0.006259887 0.003796372 -0.004518495 0.000211573 0.003179401 -0.002566274 0.000582447 -0.001395676 0.000764492 0.001023195 0.001627207 -0.000384489 0.001237664 -0.000504837 0.003072423 0.002038946 0.000758423 -0.001844067 -0.001994804 0.000028222 -0.000071694 -0.000732179 -0.002406496 0.001325237 -0.001818915 0.001934677 -0.003047162 0.004157865 -0.007470055 0.002259517 -0.001575265 0.004837347 0.004224172 -0.000457787 -0.001100297 -0.001118471 0.004928635 -0.000300976 0.002299803 -0.000750066 -0.001064075 -0.000507397 -0.002959680 -0.002148753 0.001679759 -0.013080211 0.002181340 -0.002895830 0.000300705 -0.000648348 0.000265710 0.005460493 -0.005824277 -0.004738608 0.002334690 0.003355312 0.001418564 0.005708533 -0.007219838 -0.001143755 0.000384461 -0.000382784 -0.000031945 0.026801189 0.005879505 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -924.772190869409 -924.772224336144 -0.000033466736 -924.772223802667 0.000000533477 -924.772224677782 -0.000000875114 -924.772224707014 -0.000000029232 -924.772224717657 -0.000000010644 -924.772224718267 -0.000000000610 -924.772224718288 -0.000000000020 -924.772224718294 -0.000000000007 -924.772224718 9 9.200828200324e+02 -5.684083048808e+03 2.074973056876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.792390 -18.752919 -18.751472 -9.966668 -9.944543 -9.940237 -9.916822 -9.908799 -9.908701 -9.906273 -9.905900 -9.900723 -9.899778 -9.899347 -9.896516 -9.891243 -9.889494 -9.888527 -9.886970 -9.884875 -9.868579 -0.969331 -0.920222 -0.919067 -0.789155 -0.772860 -0.731369 -0.713364 -0.687538 -0.673977 -0.657547 -0.637537 -0.613395 -0.599703 -0.573508 -0.557079 -0.551193 -0.527763 -0.508679 -0.503236 -0.477387 -0.469343 -0.451249 -0.437739 -0.434635 -0.419685 -0.411876 -0.407767 -0.396489 -0.388158 -0.382094 -0.375969 -0.369290 -0.364742 -0.357198 -0.352134 -0.346850 -0.339142 -0.332080 -0.330342 -0.323185 -0.311950 -0.307240 -0.303625 -0.301313 -0.287415 -0.285168 -0.279429 -0.277483 -0.271504 -0.262781 -0.259958 -0.248783 -0.246791 -0.222051 -0.210797 -0.209130 -0.192528 -0.041609 -0.024996 0.031420 0.039245 0.045726 0.078118 0.080920 0.087845 0.090129 0.095731 0.101370 0.105738 0.115640 0.116901 0.123859 0.126311 0.135748 0.139210 0.140312 0.144066 0.146475 0.152784 0.155861 0.162145 0.169419 0.173965 0.177748 0.183458 0.187648 0.189451 0.194837 0.199985 0.208709 0.211008 0.214015 0.220402 0.230870 0.232443 0.234990 0.248473 0.251449 0.258646 0.261442 0.268050 0.274364 0.278594 0.288748 0.293739 0.301317 0.303510 0.306435 0.313337 0.320922 0.325973 0.337381 0.345871 0.349062 0.351923 0.362717 0.371441 0.375342 0.376936 0.379750 0.392878 0.396792 0.399726 0.403337 0.411464 0.416630 0.420013 0.423173 0.432849 0.436378 0.438703 0.449751 0.451863 0.456879 0.466214 0.480568 0.496340 0.504564 0.510429 0.518109 0.526275 0.535570 0.544416 0.552805 0.558167 0.566575 0.574521 0.589398 0.601318 0.610583 0.624915 0.629109 0.638637 0.662668 0.668038 0.685827 0.705651 0.707954 0.714692 0.736815 0.742568 0.767026 0.794311 0.806288 0.810673 0.835629 0.856390 0.862966 0.891607 0.895579 0.908648 0.922659 0.928681 0.933050 0.951283 0.965854 0.970520 0.979133 0.988575 1.002286 1.016056 1.030512 1.032941 1.045438 1.056051 1.066455 1.078720 1.081229 1.096162 1.109480 1.118537 1.130533 1.133105 1.139695 1.173807 1.182186 1.198486 1.220310 1.231745 1.250829 1.261781 1.269779 1.280673 1.314521 1.346118 1.351749 1.381438 1.441418 1.448234 1.494187 1.539269 1.614064 1.658374 1.722362 1.748169 1.814625 22.327509 22.484469 22.544021 22.572662 22.598213 22.608564 22.627781 22.642001 22.656773 22.680552 22.700184 22.704440 22.707223 22.724560 22.740289 22.761420 22.767579 22.803618 41.518852 41.533184 41.567527 29.116996 29.117855 29.118351 15.956775 15.959091 15.959347 15.954598 15.954056 15.954279 15.957265 15.954263 15.955295 15.958003 15.953059 15.956070 15.957325 15.956243 15.957281 15.957493 15.957004 15.955757 2.582366 2.526266 2.494138 1.458028 1.402417 1.504537 1.442276 1.468003 1.650934 1.555834 1.490548 1.595298 1.357723 1.509042 1.472350 1.538048 1.502569 1.439230 1.508133 1.460637 1.265567 1.372337 1.181984 1.244823 1.180465 1.339707 1.345835 1.223739 1.207628 1.250037 1.177393 1.285294 1.137765 1.314042 1.360825 1.344017 1.518884 1.197784 1.253636 1.340761 1.587159 1.509508 1.408491 1.412299 1.557729 1.580897 1.709029 1.341134 1.473372 1.617031 1.415652 1.617253 1.595806 1.225064 2.158483 2.147283 1.617913 1.364061 1.637177 1.469744 1.411648 1.475299 1.172163 1.184918 1.325995 1.399164 1.179339 1.463170 1.240943 1.599732 1.305441 1.360454 1.431909 1.346317 1.165857 1.374235 1.333764 1.481534 1.294942 1.451066 1.442183 1.356407 1.253474 1.477595 1.436277 1.452794 1.375285 1.613481 1.520307 1.386583 1.400727 1.424582 1.395700 1.641441 1.464591 1.431224 1.582399 1.303222 1.600601 1.381286 1.658260 1.535727 1.452574 1.410903 1.535248 1.684422 1.318355 1.544592 1.536294 1.642367 1.577152 1.970917 1.966574 1.765666 1.695410 1.750686 2.114900 1.859597 1.881426 1.777033 1.991291 2.295992 1.787047 2.152029 1.817277 2.037351 2.102410 1.878747 2.139826 2.231713 2.349482 2.481959 1.980508 1.903273 1.863874 2.089335 2.289745 1.962892 1.937709 1.883384 2.246851 1.885329 2.293354 2.044057 1.902707 1.992131 2.167917 2.199723 2.091934 2.320195 2.374620 2.529211 2.755813 2.396099 2.155145 2.323543 2.433884 2.496012 2.276704 2.251619 2.192394 2.217597 2.507653 2.467079 2.438592 2.441326 2.549761 2.769540 2.915735 2.801663 2.601486 2.942396 2.944508 2.979093 2.851774 2.925936 2.994852 2.906614 2.816898 2.996226 2.751862 2.963229 2.760448 2.837812 2.935125 2.961865 2.796720 2.860603 2.837749 2.784441 2.770452 2.759998 2.708814 2.934968 2.665569 2.905056 2.825378 2.740627 2.903757 2.880476 2.688229 2.932759 2.790931 2.828214 3.075015 2.862167 2.894193 3.029496 2.934785 2.965095 3.165910 3.399009 3.369866 4.923909 4.904485 4.950442 57.410162 57.418413 57.413852 57.409746 57.408570 57.412863 57.408493 57.402118 57.407624 57.397848 57.381178 57.387908 57.401120 57.392442 57.389372 57.394651 57.393883 57.384647 105.845749 105.847661 105.844537 9.200828200324D+02 PT3952.600S 2018-02-20T18:45:14.000+01:00 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 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.452103 -0.425848 -0.431019 0.433626 -0.104961 -0.200589 -0.187146 -0.219604 -0.540081 -0.592124 -0.509145 -0.461984 -0.174583 -0.841593 0.241805 -0.611280 0.289117 -0.326465 -0.539282 -0.489732 0.312007 0.228477 0.261447 0.202247 0.226145 0.205344 0.222742 0.231293 0.228639 0.227389 0.192229 0.221459 0.209540 0.243823 0.227002 0.266579 0.214983 0.228247 0.249304 0.337919 0.224101 0.334680 0.265182 0.228576 0.353639 0.00000 -9.94024 -9.91682 -9.90880 -9.90870 -9.90627 -9.90590 -9.90072 -9.89978 -9.89935 -9.89652 -9.89124 -9.88949 -9.88853 -9.88697 -9.88487 -9.86858 -0.96933 -0.92022 -0.91907 -0.78916 -0.77286 -0.73137 -0.71336 -0.68754 -0.67398 -0.65755 -0.63754 -0.61339 -0.59970 -0.57351 -0.55708 -0.55119 -0.52776 -0.50868 -0.50324 -0.47739 -0.46934 -0.45125 -0.43774 -0.43464 -0.41968 -0.41188 -0.40777 -0.39649 -0.38816 -0.38209 -0.37597 -0.36929 -0.36474 -0.35720 -0.35213 -0.34685 -0.33914 -0.33208 -0.33034 -0.32319 -0.31195 -0.30724 -0.30363 -0.30131 -0.28742 -0.28517 -0.27943 -0.27748 -0.27150 -0.26278 -0.25996 -0.24878 -0.24679 -0.22205 -0.21080 -0.20913 -0.19253 -0.04161 -0.02500 0.03142 0.03925 0.04573 0.07812 0.08092 0.08784 0.09013 0.09573 0.10137 0.10574 0.11564 0.11690 0.12386 0.12631 0.13575 0.13921 0.14031 0.14407 0.14647 0.15278 0.15586 0.16215 0.16942 0.17397 0.17775 0.18346 0.18765 0.18945 0.19484 0.19999 0.20871 0.21101 0.21402 0.22040 0.23087 0.23244 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13234 0.85943 0.94455 0.91491 0.98235 1.18255 1.27458 0.21929 0.45666 0.48325 1.13236 0.85944 0.94662 0.91290 1.20139 1.23265 0.99858 0.41709 0.46246 0.28182 1.13231 0.85944 0.94856 0.89887 1.00812 1.14612 1.29922 0.26842 0.35730 0.51782 1.17436 0.81389 0.72156 0.50822 0.85410 0.86541 0.85615 -0.05998 -0.04397 -0.09609 1.17432 0.81392 0.71508 0.62086 0.86517 0.85125 0.90426 0.02862 0.03120 0.13130 1.17430 0.81393 0.71808 0.60867 0.87281 0.86022 0.89687 0.04793 0.00757 0.16383 1.17430 0.81395 0.71714 0.59949 0.85517 0.86997 0.89938 0.01617 0.10448 0.13587 1.17449 0.81391 0.73705 0.60412 0.81437 0.80286 0.90745 0.07462 0.06388 0.20401 1.17430 0.81411 0.72043 0.66410 0.85774 0.90303 0.89658 0.10620 0.19008 0.19467 1.17429 0.81418 0.71976 0.65510 0.84009 0.90084 0.91533 0.10097 0.19098 0.25477 1.17429 0.81413 0.72009 0.64946 0.86620 0.87061 0.91722 0.10740 0.13677 0.23251 1.17431 0.81416 0.72121 0.63514 0.87792 0.85844 0.91518 0.16368 0.11023 0.18609 1.17445 0.81395 0.73332 0.62568 0.91026 0.92559 0.70272 0.08280 0.17088 0.03200 1.17421 0.81425 0.72002 0.73219 0.92776 0.92650 0.86320 0.23961 0.27044 0.15532 1.17435 0.81378 0.74422 0.47282 0.89890 0.89370 0.79838 -0.04311 -0.12190 0.12824 1.17423 0.81409 0.72045 0.67668 0.88170 0.89183 0.91477 0.14394 0.17964 0.22692 1.17439 0.81380 0.74959 0.44183 0.91374 0.88592 0.77875 -0.13758 -0.06147 0.16452 1.17436 0.81399 0.75022 0.55616 0.91502 0.92134 0.78251 0.01846 0.16452 0.24785 1.17430 0.81400 0.74394 0.57524 0.91991 0.90956 0.81435 0.12925 0.20855 0.25180 1.17431 0.81411 0.74098 0.55506 0.92126 0.89563 0.82166 0.14490 0.11607 0.25948 1.17446 0.81399 0.77433 0.32562 0.75706 0.94992 0.82117 -0.01248 -0.05864 0.16553 0.51459 0.24404 0.51546 0.23618 0.51211 0.27001 0.51813 0.27820 0.51364 0.29243 0.51358 0.26016 0.51605 0.25863 0.51592 0.25798 0.51424 0.26011 0.51760 0.29137 0.51146 0.26282 0.51563 0.28443 0.52114 0.23485 0.51380 0.26359 0.50778 0.23283 0.51464 0.27134 0.50942 0.26094 0.51050 0.23781 0.49022 0.17289 0.51803 0.25772 0.48841 0.16909 0.51215 0.22903 0.51369 0.26647 0.48529 0.16087 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 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.449920 -0.445327 -0.436168 0.406336 -0.135979 -0.164233 -0.185931 -0.196782 -0.521233 -0.566312 -0.488695 -0.456383 -0.171652 -0.823509 0.240610 -0.624252 0.276488 -0.344430 -0.540912 -0.443461 0.289041 0.241368 0.248359 0.217880 0.203676 0.193934 0.226263 0.225322 0.226101 0.225645 0.191028 0.225720 0.199939 0.244011 0.222605 0.259392 0.214015 0.229632 0.251685 0.336889 0.224247 0.342501 0.258817 0.219842 0.353835 0.00000 3.61592781e-03 -5.45759814e-01 -2.16444116e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0092 -1.3872 -0.5501 1.4923 -114.3018 -127.6860 -127.2951 -14.7468 0.9546 8.0379 8.7925 -4.5917 -4.2008 -14.7468 0.9546 8.0379 -4.6037 -16.5755 -5.2247 54.4381 -45.6150 -51.2519 1.7125 -0.5712 11.4042 -1.0414 -6381.0838 -1634.4501 -516.5480 -545.1965 79.5575 -47.0955 40.8964 25.7335 -11.5310 -1409.6575 -1359.1150 -373.0007 38.2339 8.6362 10.8249 0 -924.7722247 5.778E-9 4.847E-5 6.537004,-3.4138378,-3.1231662,-10.9639173,0.7097381,5.9759582 C01 [X(C18H24O3)] 0.0036159 -0.5457598 -0.2164441 @ 0.000021797 -0.000193987 0.000145344 -0.000103681 -0.000094663 0.000031706 0.000046403 0.000061167 0.000024741 -0.000068159 -0.000001609 -0.000045929 0.000038143 0.000002167 0.000102989 -0.000018260 -0.000016582 -0.000073362 -0.000008729 0.000026692 0.000006321 0.000175093 0.000028423 -0.000079099 -0.000047061 -0.000096261 0.000029139 0.000030817 0.000085496 -0.000182681 0.000035165 -0.000005468 -0.000025017 -0.000055487 0.000058326 0.000157483 0.000008977 0.000037294 -0.000103553 -0.000069114 0.000004981 0.000005458 0.000001800 0.000017710 -0.000027058 -0.000014250 -0.000041485 0.000079287 0.000023165 0.000020874 0.000006997 0.000026104 -0.000012457 0.000008385 -0.000046579 -0.000066569 -0.000015524 -0.000047055 0.000037327 0.000008418 -0.000009706 0.000034206 0.000006643 -0.000010270 -0.000005619 -0.000013109 -0.000002816 0.000014071 0.000033442 -0.000021183 0.000018180 0.000013653 0.000023053 0.000009077 0.000004337 0.000017407 0.000015034 0.000003209 0.000018448 0.000008889 0.000002153 -0.000045464 0.000007847 0.000046577 0.000019567 -0.000061313 0.000026564 0.000011121 -0.000007801 0.000000277 -0.000010775 0.000004114 -0.000003463 0.000010294 0.000029070 -0.000019183 0.000008701 -0.000033783 -0.000048026 0.000022544 0.000009028 0.000026319 -0.000006488 -0.000036990 -0.000009327 0.000009775 -0.000013424 0.000002350 0.000020086 -0.000000077 0.000002014 0.000011216 0.000010305 -0.000029789 -0.000024119 0.000030526 -0.000040359 -0.000040861 0.000050422 -0.000055052 0.000012186 0.000011502 0.000002914 0.000054619 0.000034453 0.000010681 0.000004321 0.000033773 0.000011590 0.000011988 -0.000002900 -0.000012108 -0.000012732 -0.000009967 -0.000016353 264.19079999999985 AuxInfo=1/0/N:14,20,18,10,12,11,9,19,16,17,21,15,7,5,13,8,6,4,3,2,1/CRV:2.3,3.3,8.3,10.3,11.3,12.3/rA:45OOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s2s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s16;s16;s1;s18;s2;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000259693 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:14,20,18,10,12,11,9,19,16,17,21,15,7,5,13,8,6,4,3,2,1/CRV:2.3,3.3,8.3,10.3,11.3,12.3/rA:45OOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s2s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s16;s16;s1;s18;s2;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32569.inp" -scrdir="/scratch/" chk=000259693-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259693 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000182 0.000046 0.014387 0.004230 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.542310e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1764.2549161813 258 600 258 78 78 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 45 45 45 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 0 264.19079999999985 AuxInfo=1/0/N:14,20,18,10,12,11,9,19,16,17,21,15,7,5,13,8,6,4,3,2,1/CRV:2.3,3.3,8.3,10.3,11.3,12.3/rA:45OOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s2s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s16;s16;s1;s18;s2;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.704679 0.000000 11.102714 6.553895 0.000000 2.490612 4.541762 8.659422 0.000000 3.711081 3.088074 8.023296 1.561339 0.000000 5.006250 2.511109 6.543987 2.570327 1.536905 0.000000 5.439584 2.984406 5.797209 3.010448 2.512441 1.560294 0.000000 1.470118 5.273238 10.103017 1.551635 2.367144 3.796728 4.357517 0.000000 3.250078 4.830061 8.127709 1.546262 2.522603 3.011402 2.588410 2.620631 0.000000 3.762289 3.727178 9.151400 2.461125 1.552719 2.677123 3.981430 2.499383 3.829989 0.000000 4.695717 4.433934 6.618176 2.564395 2.945714 2.573013 1.557562 3.966418 1.554271 4.432878 0.000000 2.547388 5.065357 10.434022 2.462178 2.456555 3.891867 4.918922 1.564705 3.870587 1.569844 4.936688 0.000000 6.275738 1.482279 6.220187 3.967961 2.585217 1.546332 2.544572 4.944624 4.460343 3.190837 3.933916 4.674273 0.000000 2.832262 5.480715 8.822579 1.551681 2.605769 3.131775 3.738657 2.531208 2.544787 3.060700 3.137501 3.063532 4.534289 0.000000 6.908418 3.404172 4.260720 4.460582 3.893458 2.565130 1.537411 5.865987 3.976044 5.225283 2.599743 6.329582 2.922656 4.912378 0.000000 7.497119 2.496397 4.922927 5.083335 3.916531 2.522512 3.037024 6.262370 5.367649 4.582052 4.440639 6.068461 1.538673 5.373299 2.587451 0.000000 7.766456 3.186795 3.713505 5.276019 4.402271 2.903725 2.587056 6.627714 5.123019 5.449424 3.866585 6.781537 2.558996 5.594871 1.430370 1.529462 0.000000 7.682368 4.654653 3.746311 5.364654 5.073635 3.879798 2.571827 6.786743 4.528358 6.498314 3.022860 7.464493 4.331978 5.771683 1.418617 3.863683 2.439457 0.000000 9.131649 4.328963 2.402326 6.644455 5.815857 4.310206 3.880999 8.026649 6.390220 6.829840 5.015589 8.185198 3.841543 6.869595 2.464192 2.524801 1.414128 2.800485 0.000000 9.060630 5.512195 2.480890 6.718179 6.344929 5.028180 3.881778 8.160707 5.927763 7.697348 4.404410 8.762144 5.204569 7.015781 2.477285 4.368481 2.840121 1.409469 2.443726 0.000000 9.710288 5.370473 1.408097 7.266831 6.652371 5.195301 4.390720 8.704548 6.732850 7.834403 5.237374 9.075054 4.999420 7.492449 2.854153 3.835104 2.455600 2.433274 1.408712 1.414330 0.000000 4.014087 2.774108 8.186003 2.165637 1.113290 2.132549 2.645731 2.584949 2.672454 2.151645 3.186549 2.823780 2.845821 3.531584 4.056390 4.259602 4.646564 5.155464 6.036976 6.443545 6.813198 0.000000 5.131029 3.431065 6.520202 2.788146 2.174295 1.111353 2.188556 4.123849 3.366653 2.990532 2.826102 4.153200 2.141256 2.746191 2.852148 2.643709 3.042441 4.086384 4.336989 5.130372 5.226164 3.061186 0.000000 5.577726 2.636623 6.196508 3.321923 2.674317 2.151616 1.115376 4.394006 2.782003 4.132877 2.144735 4.990230 2.788652 4.400616 2.154192 3.507982 3.122667 2.995460 4.350900 4.272041 4.819166 2.322600 3.075280 0.000000 2.116435 5.160037 10.236231 2.178018 2.681334 4.115554 4.446120 1.114010 2.736003 3.007897 4.126944 2.202680 5.144457 3.482106 5.982301 6.527305 6.815735 6.836717 8.206940 8.227368 8.831757 2.407900 4.685592 4.204579 0.000000 3.521256 4.703148 8.436332 2.176947 2.784736 3.435772 2.881514 2.760473 1.110778 4.077200 2.183283 4.042023 4.681350 3.495921 4.293353 5.709573 5.460335 4.799767 6.723192 6.203179 7.042772 2.466431 4.065880 2.621063 2.410412 0.000000 3.093754 5.933888 8.767066 2.195164 3.498981 4.008756 3.539150 2.988138 1.106778 4.641838 2.191940 4.406072 5.504854 2.737140 4.783727 6.331216 5.994629 5.123036 7.190445 6.483361 7.403724 3.709608 4.177655 3.796148 3.177327 1.782093 0.000000 4.628218 3.354625 9.328565 3.407493 2.209579 3.129941 4.427547 3.301314 4.622116 1.103783 5.140080 2.234724 3.138140 4.150285 5.569287 4.598751 5.625288 6.896458 6.963898 8.031451 8.054354 2.382549 3.628732 4.384846 3.529807 4.672902 5.519853 0.000000 4.251411 4.163913 9.074652 2.948783 2.209799 2.853211 4.323338 3.219275 4.377029 1.106875 4.783267 2.220594 3.279048 2.988253 5.380441 4.438612 5.428026 6.686529 6.742350 7.795471 7.812967 3.069476 2.767650 4.710060 3.941830 4.839902 5.111467 1.780190 0.000000 4.934738 5.069749 6.507955 2.898788 3.439189 2.890756 2.188275 4.396595 2.202896 4.766939 1.107388 5.283706 4.278301 2.883205 2.831452 4.551577 3.956157 3.165923 4.997403 4.403088 5.184481 3.960372 2.699787 3.069372 4.790872 3.103609 2.500695 5.588617 4.878543 0.000000 5.384171 5.024986 6.494800 3.502573 3.916763 3.528946 2.196662 4.758866 2.169128 5.439247 1.106462 5.866915 4.734194 4.130169 2.848327 5.105501 4.259617 2.759171 5.222996 4.099468 5.166231 3.941690 3.852907 2.466907 4.743295 2.453138 2.516171 6.081551 5.860530 1.771321 0.000000 2.592827 5.923105 10.985101 2.987091 3.234204 4.509518 5.616700 2.185081 4.467745 2.221672 5.511851 1.105910 5.329443 3.037586 6.965028 6.609530 7.367182 8.092854 8.742621 9.363928 9.648009 3.814478 4.514965 5.849018 3.054939 4.825890 4.829177 2.960657 2.363352 5.662685 6.487868 0.000000 3.096890 5.386228 11.181526 3.385979 3.207086 4.674234 5.662246 2.226618 4.640931 2.232587 5.771470 1.105445 5.250169 4.149223 7.085300 6.725811 7.504270 8.231091 8.907315 9.530705 9.826799 3.249597 5.079478 5.550456 2.411110 4.583932 5.185503 2.401502 2.988629 6.238194 6.628607 1.784488 0.000000 6.308213 2.038642 7.085568 4.230209 2.781625 2.188775 3.506709 4.980474 5.043381 2.798546 4.750218 4.364969 1.103664 4.671372 3.983736 2.181358 3.501996 5.400477 4.684387 6.241568 5.935469 3.158653 2.537075 3.744032 5.274687 5.292043 6.059117 2.561573 2.705659 5.020281 5.646831 4.920775 4.867914 0.000000 3.137238 5.603516 9.274735 2.218209 2.815685 3.398491 4.373683 2.801351 3.517469 2.698688 4.069720 2.745932 4.561236 1.104401 5.484158 5.433548 5.927941 6.492288 7.201366 7.673991 7.980630 3.840982 2.898378 5.029942 3.858879 4.363059 3.798991 3.776869 2.313869 3.805483 5.118775 2.436038 3.838120 4.437906 0.000000 2.445243 6.493341 9.620017 2.178333 3.535723 4.171138 4.574060 2.746076 2.851802 3.926380 3.665134 3.530368 5.612574 1.103083 5.750947 6.437735 6.552455 6.445833 7.790095 7.700564 8.298510 4.327690 3.808031 5.182905 3.693434 3.784544 2.604879 5.021415 3.907042 3.352825 4.495581 3.338082 4.545129 5.762447 1.779546 0.000000 3.868342 5.437272 7.948506 2.214496 2.979268 2.936517 3.366054 3.510310 2.746200 3.678978 2.760990 4.021933 4.342537 1.103080 4.274063 4.884260 4.935716 5.048429 6.109002 6.202258 6.660391 3.936012 2.289958 4.241546 4.349048 3.810030 2.954234 4.704613 3.460423 2.176149 3.742460 4.035823 5.111193 4.623013 1.781661 1.789164 0.000000 7.579674 3.419617 5.212503 5.242623 4.213944 2.853287 3.600458 6.452984 5.691214 4.683395 4.787669 6.158929 2.163262 5.213621 3.183752 1.109395 2.162342 4.394028 2.930691 4.829908 4.225365 4.796047 2.528515 4.287881 6.891299 6.208352 6.565795 4.822968 4.278925 4.655943 5.554762 6.523560 6.907046 2.428695 5.135954 6.269698 4.638419 0.000000 8.408114 2.649215 4.952334 6.037436 4.744478 3.479983 3.964486 7.108530 6.340436 5.255388 5.442117 6.790373 2.174482 6.403975 3.408145 1.106312 2.174230 4.559415 2.697594 4.845635 4.074809 4.947509 3.698912 4.232452 7.297693 6.574029 7.341679 5.060834 5.131387 5.622852 6.035803 7.365830 7.332620 2.561602 6.395322 7.482704 5.965794 1.774959 0.000000 0.989547 7.258302 11.988764 3.345972 4.376254 5.777635 6.264052 2.021150 4.105754 4.201345 5.594621 2.760439 6.941489 3.758733 7.763340 8.244943 8.592285 8.563383 9.976688 9.952034 10.590316 4.547334 5.968333 6.296122 2.375448 4.196803 3.962304 4.926276 4.749505 5.898879 6.245017 2.754181 2.972063 6.888942 3.908203 3.373974 4.822176 8.353635 9.101983 0.000000 7.353749 5.216599 4.628575 5.222010 5.202627 4.255176 2.772400 6.590408 4.123190 6.711815 2.694459 7.476784 4.975235 5.692361 2.177832 4.758464 3.436770 1.094638 3.894956 2.153896 3.416055 5.214709 4.507130 3.073899 6.574246 4.336836 4.554375 7.193441 6.998169 2.926643 2.066419 8.114478 8.236346 6.037392 6.550288 6.212988 5.033738 5.280982 5.516149 8.228489 0.000000 7.121356 0.991708 5.875009 4.872594 3.585309 2.815869 2.751331 5.733000 4.849806 4.498158 4.238035 5.755486 2.026177 5.847649 2.895727 2.580328 2.787682 3.978243 3.815304 4.769796 4.696419 3.187036 3.744334 2.264312 5.541372 4.661481 5.930163 4.242928 4.957224 4.930315 4.635545 6.639321 6.114938 2.859777 6.126859 6.818629 5.690197 3.642953 2.717614 7.724101 4.547943 0.000000 9.874002 4.690692 2.589293 7.392872 6.439664 4.938474 4.768776 8.726971 7.295508 7.274674 5.983649 8.717665 4.196657 7.558514 3.461190 2.721043 2.184925 3.895720 1.095395 3.427090 2.158713 6.691399 4.906672 5.214874 8.941495 7.635573 8.130375 7.308275 7.092827 5.933477 6.270214 9.237616 9.406726 4.856230 7.759176 8.526274 6.813355 2.964926 2.521033 10.695556 4.990064 4.292452 0.000000 9.730253 6.518833 2.753329 7.485698 7.250438 6.005503 4.751026 8.919103 6.541243 8.655069 5.035821 9.637385 6.270758 7.769691 3.466144 5.466306 3.937933 2.179675 3.443375 1.097851 2.189199 7.311445 6.098556 5.078914 8.948816 6.784750 6.970385 9.025084 8.781828 5.007869 4.530550 10.237002 10.410200 7.319263 8.502750 8.356101 6.939677 5.904891 5.922108 10.627277 2.478563 5.730375 4.337066 0.000000 11.506659 7.264351 0.989221 9.113235 8.597678 7.159347 6.250905 10.571483 8.436843 9.811856 6.903667 11.022616 6.974935 9.282424 4.734477 5.757960 4.437237 3.938797 3.241326 2.542866 1.986859 8.727896 7.146430 6.621364 10.672697 8.726005 8.991674 10.038692 9.777427 6.784093 6.633664 11.582962 11.783880 7.893221 9.819398 10.006814 8.387571 6.066186 5.857780 12.405796 4.647164 6.523503 3.560712 2.393764 0.000000 C18H24O3 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 0 264.19079999999985 AuxInfo=1/0/N:14,20,18,10,12,11,9,19,16,17,21,15,7,5,13,8,6,4,3,2,1/CRV:2.3,3.3,8.3,10.3,11.3,12.3/rA:45OOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s2s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s16;s16;s1;s18;s2;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7459876 0.1678572 0.1477803 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= 15225 NPrTT= 76758 LenC2= 13603 LenP2D= 43856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.26D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 248 248 249 249 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -924.358010274933 -924.463227165025 -0.105216890092 -924.754381846650 -0.291154681625 -924.765710466916 -0.011328620265 -924.771498825778 -0.005788358862 -924.772024427392 -0.000525601614 -924.772073999349 -0.000049571957 -924.772082263036 -0.000008263687 -924.772209225738 -0.000126962702 -924.772209743560 -0.000000517822 -924.772209734605 0.000000008955 -924.772209946946 -0.000000212341 -924.772209954516 -0.000000007570 -924.772209955162 -0.000000000646 -924.772209955283 -0.000000000121 -924.772209955296 -0.000000000012 -924.772209955 16 9.200828706214e+02 -5.684082983487e+03 2.074972986729e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072886. IVT= 221860 IEndB= 221860 NGot= 939524096 MDV= 381138071 LenX= 381138071 LenY= 381071066 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566864163. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 3.28D+02 1.06D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 9.05D+01 2.91D+00. 135 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 2.88D-01 4.27D-02. 135 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.14D-04 1.00D-03. 72 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.51D-08 1.08D-05. 3 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.46D-12 1.51D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.23D-15 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 617 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.102 -8.924 188.152 5.616 11.788 136.406 396.379 -10.287 347.483 17.905 31.197 256.047 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5188.900S 2018-02-20T19:07:02.000+01:00 -18.79239 -18.75292 -18.75147 -9.96667 -9.94454 -9.94024 -9.91682 -9.90880 -9.90870 -9.90627 -9.90590 -9.90072 -9.89978 -9.89935 -9.89651 -9.89124 -9.88949 -9.88853 -9.88697 -9.88487 -9.86858 -0.96933 -0.92022 -0.91907 -0.78915 -0.77286 -0.73137 -0.71336 -0.68754 -0.67398 -0.65755 -0.63754 -0.61339 -0.59970 -0.57351 -0.55708 -0.55119 -0.52776 -0.50868 -0.50324 -0.47739 -0.46934 -0.45125 -0.43774 -0.43463 -0.41969 -0.41188 -0.40777 -0.39649 -0.38816 -0.38209 -0.37597 -0.36929 -0.36474 -0.35720 -0.35213 -0.34685 -0.33914 -0.33208 -0.33034 -0.32319 -0.31195 -0.30724 -0.30363 -0.30131 -0.28742 -0.28517 -0.27943 -0.27748 -0.27150 -0.26278 -0.25996 -0.24878 -0.24679 -0.22205 -0.21080 -0.20913 -0.19253 -0.04161 -0.02500 0.03142 0.03924 0.04573 0.07812 0.08092 0.08784 0.09013 0.09573 0.10137 0.10574 0.11564 0.11690 0.12386 0.12631 0.13575 0.13921 0.14031 0.14407 0.14647 0.15278 0.15586 0.16214 0.16942 0.17396 0.17775 0.18346 0.18765 0.18945 0.19484 0.19999 0.20871 0.21101 0.21401 0.22040 0.23087 0.23244 0.23499 0.24847 0.25145 0.25865 0.26144 0.26805 0.27436 0.27859 0.28875 0.29374 0.30132 0.30351 0.30643 0.31334 0.32092 0.32597 0.33738 0.34587 0.34906 0.35192 0.36272 0.37144 0.37534 0.37693 0.37975 0.39288 0.39679 0.39972 0.40334 0.41146 0.41663 0.42001 0.42317 0.43285 0.43638 0.43870 0.44975 0.45186 0.45688 0.46621 0.48057 0.49634 0.50456 0.51043 0.51811 0.52628 0.53557 0.54442 0.55281 0.55817 0.56658 0.57452 0.58940 0.60132 0.61058 0.62492 0.62911 0.63864 0.66267 0.66804 0.68583 0.70565 0.70795 0.71469 0.73682 0.74257 0.76702 0.79431 0.80629 0.81067 0.83563 0.85639 0.86297 0.89161 0.89558 0.90865 0.92266 0.92868 0.93305 0.95128 0.96586 0.97052 0.97913 0.98858 1.00229 1.01606 1.03052 1.03294 1.04544 1.05605 1.06646 1.07872 1.08123 1.09616 1.10948 1.11853 1.13053 1.13310 1.13970 1.17381 1.18218 1.19848 1.22031 1.23174 1.25083 1.26178 1.26978 1.28067 1.31452 1.34612 1.35175 1.38144 1.44142 1.44823 1.49419 1.53927 1.61406 1.65837 1.72236 1.74817 1.81462 22.32751 22.48447 22.54402 22.57266 22.59821 22.60857 22.62778 22.64200 22.65677 22.68055 22.70018 22.70444 22.70722 22.72456 22.74029 22.76142 22.76758 22.80362 41.51885 41.53318 41.56752 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 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.449914 -0.445332 -0.436169 0.406342 -0.135943 -0.164194 -0.185959 -0.196788 -0.521277 -0.566339 -0.488677 -0.456349 -0.171612 -0.823536 0.240560 -0.624276 0.276489 -0.344395 -0.540916 -0.443441 0.289047 0.241345 0.248344 0.217889 0.203664 0.193935 0.226273 0.225323 0.226108 0.225640 0.191023 0.225717 0.199936 0.244005 0.222615 0.259396 0.214014 0.229636 0.251688 0.336892 0.224243 0.342499 0.258819 0.219837 0.353835 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 O O O C C C C C C C C C C C C C C C C C C -0.113022 -0.102832 -0.082334 0.406342 0.105402 0.084150 0.031930 0.006876 -0.101070 -0.114907 -0.072013 -0.030696 0.072394 -0.127511 0.240560 -0.142952 0.276489 -0.120152 -0.282098 -0.223604 0.289047 0.00000 1.88114996e-03 -5.48824165e-01 -2.08687387e-01 2.62102127e+02 -8.92424044e+00 1.88151504e+02 5.61569869e+00 1.17881136e+01 1.36405715e+02 -3.0352 -0.0009 -0.0006 -0.0002 3.7923 13.8484 36.2407 59.6080 90.3303 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.1802 59.5282 90.3080 98.2720 114.7966 134.2273 184.6736 198.7541 202.0727 219.7377 228.9859 242.9534 256.1526 279.9881 285.8419 307.4575 322.2113 326.5208 348.4186 357.1904 362.9400 407.5320 416.5590 441.5246 456.9992 465.4513 489.3304 505.0841 527.5748 542.4833 559.9035 571.6584 610.7194 634.1427 699.4554 707.1858 721.2581 760.4590 780.3780 807.3024 817.9955 838.1025 842.3354 855.8522 880.0821 893.4236 915.6476 923.7152 930.4782 950.7504 958.6019 983.6797 991.6654 1011.2368 1020.0803 1027.9138 1040.3465 1046.7433 1074.2347 1085.5750 1100.5475 1111.7335 1132.2705 1141.4027 1149.6712 1161.0179 1174.0081 1177.2791 1178.6677 1187.2714 1199.9555 1216.0765 1220.5115 1231.0445 1243.3918 1250.9292 1257.7946 1266.4663 1278.4201 1282.2575 1288.9046 1296.7184 1311.6287 1321.8372 1323.1237 1335.5629 1337.4919 1338.3546 1351.7705 1373.2571 1374.1665 1381.3136 1385.7621 1398.1710 1440.9858 1447.5988 1458.5120 1466.3318 1471.8667 1482.6031 1491.8226 1493.1229 1494.2119 1584.4532 1631.0738 2901.7823 2923.6500 2938.0788 2959.1579 2965.6584 2971.5162 2985.6007 2989.8199 2997.2877 3005.4534 3030.6281 3033.6552 3042.4843 3046.7603 3049.1271 3071.2230 3085.8415 3096.3105 3113.7804 3144.1051 3150.2081 3544.7066 3572.8008 3582.3019 4.3981 4.3587 4.7193 4.6612 3.8452 2.3932 3.5765 3.5081 1.8666 3.5362 2.6698 1.8387 1.2166 3.4661 3.2050 3.5552 1.4772 1.6275 1.1193 3.3316 2.1541 3.3987 3.4297 2.9795 3.3172 3.4919 3.8904 3.3464 3.7404 4.8738 3.9116 2.8841 3.3278 3.1694 5.4034 3.2097 2.4417 4.1870 2.1373 2.0328 2.3064 1.9243 1.8864 2.0904 1.7007 2.1754 2.3888 2.4903 1.4455 2.0341 2.2734 2.8266 2.1627 1.9124 2.3729 2.0607 2.8163 2.2540 2.7195 1.8986 2.0495 2.0393 1.4914 2.0679 1.4061 1.3584 1.6070 1.2069 1.7445 1.2250 1.7527 1.2384 1.8292 1.5816 1.3992 1.5417 2.5805 1.6038 1.5438 1.4226 1.6528 1.3565 1.4671 1.4781 1.3975 1.5196 1.4153 1.4364 1.5212 1.3100 1.5761 2.0718 1.8210 1.2789 2.3061 1.3168 1.0800 1.0787 1.0839 1.0837 1.0860 2.5818 1.0708 7.1365 6.4681 1.0796 1.0837 1.0807 1.0642 1.0788 1.0678 1.0603 1.0607 1.0379 1.0618 1.0961 1.0967 1.1023 1.0888 1.0997 1.1033 1.0979 1.0991 1.0888 1.0917 1.0939 1.0659 1.0662 1.0660 0.0034 0.0091 0.0227 0.0265 0.0299 0.0254 0.0719 0.0817 0.0449 0.1006 0.0825 0.0639 0.0470 0.1601 0.1543 0.1980 0.0904 0.1022 0.0801 0.2504 0.1672 0.3326 0.3506 0.3422 0.4082 0.4457 0.5488 0.5030 0.6134 0.8451 0.7225 0.5553 0.7313 0.7509 1.5575 0.9458 0.7484 1.4266 0.7669 0.7806 0.9093 0.7964 0.7886 0.9021 0.7761 1.0230 1.1800 1.2519 0.7373 1.0833 1.2308 1.6115 1.2531 1.1522 1.4548 1.2829 1.7959 1.4551 1.8490 1.3183 1.4626 1.4850 1.1265 1.5873 1.0950 1.0789 1.3050 0.9855 1.4279 1.0174 1.4869 1.0790 1.6055 1.4122 1.2745 1.4214 2.4053 1.5156 1.4865 1.3781 1.6177 1.3439 1.4870 1.5216 1.4415 1.5970 1.4917 1.5158 1.6377 1.4555 1.7535 2.3291 2.0603 1.4730 2.8213 1.6258 1.3536 1.3665 1.3835 1.4035 1.4240 3.3913 1.4086 10.5559 10.1386 5.3562 5.4575 5.4964 5.4904 5.5900 5.5551 5.5685 5.5864 5.4937 5.6509 5.9314 5.9465 6.0118 5.9547 6.0239 6.1316 6.1595 6.2085 6.2200 6.3584 6.3959 7.8910 8.0189 8.0601 0.2341 0.5971 1.9793 1.2111 1.8855 1.0684 6.8591 2.8880 2.0361 3.4133 6.9999 3.7059 121.0794 2.7260 4.7753 7.1014 73.0629 47.4744 143.3107 5.4394 0.1715 5.9718 2.2410 4.6822 2.4336 1.4861 14.1710 3.8232 1.2546 2.5305 3.1292 9.8936 3.1501 0.7844 0.2990 3.7093 2.7631 5.2539 11.3512 47.7835 6.3203 10.5479 2.1886 17.1491 5.0840 19.7011 2.7881 23.8692 1.2325 25.6836 5.2393 24.9427 73.9681 11.1264 33.7482 24.1528 17.0045 23.9369 6.2187 27.1989 12.0182 32.7677 5.3937 11.4933 103.2618 19.8480 71.8119 25.8966 2.9892 11.2210 16.9846 0.8364 4.2993 3.8288 12.9487 1.5767 21.9408 21.0327 20.3357 0.7649 1.1247 11.5686 5.2951 3.4957 1.1155 12.0982 0.0528 0.6031 8.4292 30.9238 6.7864 5.7950 6.6028 22.8046 9.3336 7.6721 6.1607 5.6795 10.5392 2.8329 2.2029 103.9077 9.3866 30.0594 50.5000 11.9727 23.0705 22.5600 38.7352 16.2515 36.1654 27.0503 31.8426 29.1789 48.2196 37.1850 17.7135 49.7917 37.4540 12.3637 66.4152 31.5610 18.8431 19.6859 11.7373 12.1258 4.1547 3.2883 40.6845 8 8 8 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 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