Gaussian 09 GINC-KIMIK2069 CBGUSER 000261652 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 267.18980319999986 0 1 AuxInfo=1/0/N:14,13,16,18,10,20,12,11,9,15,7,6,17,5,21,8,19,4,1,3,2/CRV:4.3,6.3,10.3,13.3,15.3,17.3/rA:44FOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s5;s7s9;s8s10;s6;s4;s7;s13;s15s16;s15;s1s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s2;s18;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19859.inp" -scrdir="/scratch/" chk=000261652.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000261652 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 19 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 18.9984033 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 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 13 14 14 14 15 15 16 16 16 17 18 18 19 20 20 19 8 41 21 44 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 38 17 18 17 39 40 19 20 42 21 21 43 1.3375 1.4392 0.9744 1.3706 0.9891 1.5606 1.5694 1.5415 1.5315 1.541 1.5475 1.1182 1.5464 1.5393 1.1203 1.5418 1.5133 1.121 1.5382 1.1086 1.5285 1.111 1.1057 1.5367 1.1046 1.1013 1.1069 1.1065 1.1014 1.1081 1.532 1.1114 1.1059 1.1009 1.0947 1.0942 1.4075 1.407 1.5015 1.111 1.1131 1.4055 1.3915 1.0916 1.4047 1.404 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 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 2 2 2 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 6 6 6 16 16 34 4 4 4 36 36 37 7 7 17 13 13 13 17 17 39 15 15 16 15 15 20 1 1 17 18 18 21 3 3 19 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 41 44 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 16 34 35 34 35 35 36 37 38 37 38 38 17 18 18 17 39 40 39 40 40 16 19 19 20 42 42 17 21 21 21 43 43 19 20 20 110.5586 112.7876 102.1729 112.0507 111.5646 109.6707 110.2887 110.7781 116.0233 104.9905 107.7591 112.4774 107.5827 107.6547 112.4135 111.1677 107.6352 110.0763 107.5804 107.7617 111.2524 111.6819 107.3746 109.656 108.2038 108.5476 112.8675 105.1623 107.4186 107.3057 111.7254 112.241 112.9419 108.8105 110.0124 109.9323 109.7537 105.09 106.4298 110.8774 111.2081 110.3603 111.7092 106.3239 110.7279 109.9244 109.9996 110.5832 109.8109 105.6764 106.7746 111.1537 109.4321 111.8934 111.5965 106.0328 111.1681 109.4775 110.4662 110.2237 109.5085 105.8631 110.4821 112.2743 111.8621 107.1027 107.2138 107.6475 121.7412 118.2196 120.0348 113.8003 108.9742 109.6675 110.2788 108.3549 105.4288 122.5247 117.7702 119.6799 121.8012 119.3175 118.8813 119.8631 118.0739 122.0628 118.704 121.9052 119.3908 124.7155 115.6583 119.6261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 41 44 44 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 2 2 2 4 4 4 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 34 34 34 35 35 35 7 7 18 18 7 7 17 17 13 13 39 39 40 40 15 15 16 16 15 15 42 42 1 1 17 17 18 18 43 43 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 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 19 20 6 10 22 6 10 22 6 10 22 2 12 25 2 12 25 2 12 25 11 26 27 11 26 27 11 26 27 36 37 38 36 37 38 36 37 38 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 16 34 35 16 34 35 16 34 35 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 39 40 17 39 40 17 39 40 16 19 16 19 20 42 20 42 15 19 15 19 15 19 1 21 1 21 21 43 21 43 3 20 3 20 3 19 3 19 60.459 177.1242 -63.1387 0.0436 179.8878 -160.0123 -35.1799 79.3668 -42.6956 82.1368 -163.3165 82.1689 -152.9987 -38.452 144.0002 28.6132 -94.8165 24.9894 -90.3976 146.1726 -97.2738 147.3392 23.9095 48.9927 -73.369 172.0007 161.7234 39.3618 -75.2686 -76.3056 161.3328 46.7025 -62.7844 56.7039 177.8579 -175.6044 -56.116 65.0379 62.7871 -177.7245 -56.5706 44.561 -79.3495 162.8521 -76.3372 159.7522 41.9539 165.2767 41.3661 -76.4322 29.3908 -90.655 151.267 156.4275 36.3816 -81.6963 -85.2287 154.7254 36.6475 -51.865 -174.755 66.3585 72.6497 -50.2403 -169.1269 -170.1884 66.9216 -51.9649 -173.0073 64.9766 -51.2206 61.7633 -60.2528 -176.45 -55.2857 -177.3018 66.501 58.8666 -63.6132 -179.5755 -177.0873 60.4329 -55.5294 -58.856 178.6642 62.702 21.5838 -159.1729 -102.2112 77.0322 139.7711 -40.9856 -131.5871 106.1212 -10.6572 -11.1801 -133.4718 109.7498 111.9325 -10.3593 -127.1377 -57.9806 64.1145 -179.6495 63.751 -174.154 -57.918 178.8678 -59.0372 57.1989 -11.1893 110.6367 -130.7296 109.1907 -128.9833 -10.3496 -132.7468 -10.9208 107.713 -42.1381 -165.6572 79.4045 79.4434 -44.0756 -159.0139 -164.4809 72.0 -42.9382 -2.5989 179.2358 178.1712 0.0059 -179.0438 0.9325 0.213 -179.8108 12.9135 -168.9549 135.7206 -46.1479 -109.3555 68.776 179.5106 -0.293 1.2911 -178.5126 -0.1443 179.9337 179.8794 -0.0426 0.3959 -179.4426 -179.7971 0.3645 -179.9918 -0.1391 -0.0678 179.7849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 13295 LenP2D= 43119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.09D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00238 0.00494 0.00533 0.00677 0.00757 0.01025 0.01139 0.01236 0.01506 0.01558 0.01991 0.02022 0.02024 0.02039 0.02080 0.02085 0.02098 0.02136 0.02424 0.02597 0.03119 0.03376 0.03856 0.03929 0.04059 0.04135 0.04392 0.04573 0.04682 0.04751 0.04863 0.04917 0.05002 0.05125 0.05257 0.05306 0.05433 0.05486 0.05551 0.05565 0.05716 0.05803 0.06238 0.06492 0.06557 0.07083 0.07317 0.07398 0.07727 0.07999 0.08108 0.08280 0.08332 0.09215 0.09403 0.10296 0.11219 0.11668 0.12216 0.12506 0.13793 0.15532 0.15949 0.15971 0.15996 0.16002 0.16029 0.16181 0.16274 0.16896 0.19494 0.19711 0.21330 0.22345 0.22854 0.23843 0.24655 0.24931 0.25006 0.25376 0.25512 0.26397 0.27162 0.27555 0.27732 0.28042 0.28419 0.28504 0.28935 0.29459 0.30051 0.30983 0.31492 0.31549 0.31740 0.31915 0.32260 0.32465 0.32594 0.32705 0.32743 0.32868 0.32966 0.33001 0.33046 0.33060 0.33257 0.33554 0.33604 0.34194 0.34266 0.34367 0.34649 0.35017 0.38666 0.39825 0.40703 0.42859 0.44738 0.44907 0.45925 0.47737 0.49807 0.50786 0.52373 RFO step: Lambda=-4.65652188D-08. 1 2 0.00047369 0.00000014 0.00000487 0.00000487 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 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 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 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0.00008 2.70438 2.77695 1.87252 2.64593 1.87408 2.96507 2.96149 2.94020 2.92376 2.93831 2.96711 2.10081 2.94124 2.92848 2.10428 2.94226 2.88983 2.09964 2.91095 2.10697 2.91808 2.09310 2.09156 2.94428 2.08950 2.08788 2.09293 2.09187 2.08459 2.08759 2.91528 2.08960 2.09238 2.08491 2.09179 2.09734 2.69301 2.68365 2.87705 2.08926 2.09715 2.65314 2.66247 2.07210 2.66170 2.66580 2.06626 1.90330 1.91647 1.75713 1.92983 1.99012 1.93503 1.91653 1.92894 2.03957 1.82902 1.87223 1.96523 1.87077 1.88002 1.95714 1.99540 1.85573 1.92223 1.87453 1.85036 1.93902 1.95722 1.88633 1.94726 1.85440 1.87437 2.00989 1.89415 1.91005 1.84955 1.87629 1.92256 1.96328 1.91515 1.90965 1.90130 1.92385 1.84700 1.86425 1.93102 1.92367 1.93146 1.95496 1.85955 1.94100 1.91469 1.90577 1.93478 1.91519 1.85007 1.83296 1.94817 1.89036 1.97357 1.95008 1.86838 1.93146 1.93325 1.91649 1.90931 1.90829 1.86371 1.96643 1.93977 1.93075 1.88023 1.86126 1.88148 2.12289 2.08499 2.07522 1.95612 1.93355 1.90834 1.91771 1.89696 1.84763 2.14026 2.04408 2.09862 2.13672 2.07330 2.07315 2.08605 2.02036 2.17677 2.07973 2.12875 2.07470 2.13684 2.09252 2.05381 1.15829 -3.05572 -0.95715 0.00131 3.13589 -2.83203 -0.64339 1.35176 -0.78555 1.40309 -2.88494 1.40056 -2.69398 -0.69883 2.80211 0.70822 -1.34740 0.75946 -1.33443 2.89314 -1.37710 2.81220 0.75658 0.88816 -1.23135 3.03257 2.82171 0.70220 -1.31707 -1.33216 2.83152 0.81226 -1.27428 0.83791 2.92739 3.05247 -1.11853 0.97095 0.91231 3.02449 -1.16921 0.79448 -1.40957 2.83832 -1.32416 2.75498 0.71969 2.89464 0.69059 -1.34470 0.36189 -1.74149 2.48954 2.59645 0.49307 -1.55908 -1.62778 2.55202 0.49987 -0.88128 -3.07375 1.14673 1.36189 -0.83058 -2.89328 -2.91383 1.17688 -0.88583 -2.94195 1.22053 -0.83367 1.11914 -1.00156 -3.05576 -0.90356 -3.02427 1.20472 1.01380 -1.13292 3.12977 -3.07137 1.06510 -0.95541 -1.03377 3.10270 1.08220 0.31080 -2.84435 -1.87716 1.25088 2.38058 -0.77457 -2.66223 1.47625 -0.57636 -0.49431 -2.63902 1.59155 1.53018 -0.61453 -2.66714 -1.03134 1.10380 3.14139 1.09605 -3.05200 -1.01440 3.11542 -1.03263 1.00497 0.07816 2.20642 -1.96738 2.18126 -1.97367 0.13571 -2.02964 0.09861 2.20800 -0.83029 -2.97912 1.27429 1.30447 -0.84436 -2.87413 -2.94344 1.19092 -0.83885 -0.04460 3.12007 3.11047 -0.00804 -3.12134 0.02674 0.00706 -3.12804 0.30538 -2.85999 2.46312 -0.70225 -1.80579 1.31202 3.13948 0.00192 0.02038 -3.11718 0.00052 -3.13654 3.13563 -0.00143 0.00257 -3.13216 3.14027 0.00554 -3.14153 -0.00662 -0.00433 3.13058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000009 0.002620 0.000474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.202827e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 13 14 14 14 15 15 16 16 16 17 18 18 19 20 20 19 8 41 21 44 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 38 17 18 17 39 40 19 20 42 21 21 43 1.431 1.4695 0.9909 1.4002 0.9917 1.569 1.5672 1.5559 1.5472 1.5549 1.5702 1.1117 1.5565 1.5497 1.1135 1.557 1.5292 1.1111 1.5404 1.115 1.5442 1.1076 1.1068 1.558 1.1057 1.1049 1.1075 1.107 1.1031 1.1047 1.5427 1.1058 1.1072 1.1033 1.1069 1.1099 1.4251 1.4201 1.5225 1.1056 1.1098 1.404 1.4089 1.0965 1.4085 1.4107 1.0934 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 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 2 2 2 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 6 6 6 16 16 34 4 4 4 36 36 37 7 7 17 13 13 13 17 17 39 15 15 16 15 15 20 1 1 17 18 18 21 3 3 19 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 41 44 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 16 34 35 34 35 35 36 37 38 37 38 38 17 18 18 17 39 40 39 40 40 16 19 19 20 42 42 17 21 21 21 43 43 19 20 20 109.0494 109.7997 100.6785 110.581 114.0214 110.8696 109.8093 110.5118 116.8615 104.8038 107.2664 112.601 107.1817 107.7135 112.1389 114.326 106.3209 110.1387 107.4078 106.0133 111.0987 112.1438 108.0835 111.5717 106.2413 107.3897 115.1603 108.5249 109.4372 105.9737 107.4996 110.1563 112.4845 109.7363 109.4112 108.9372 110.2254 105.8279 106.8167 110.6427 110.2137 110.6664 112.0071 106.5445 111.2031 109.7063 109.1944 110.8542 109.7326 106.0058 105.0218 111.621 108.3104 113.0751 111.732 107.0516 110.6667 110.7669 109.8056 109.3948 109.336 106.7834 112.67 111.1393 110.6217 107.7309 106.6423 107.8007 121.632 119.4615 118.9021 112.0807 110.7833 109.3402 109.8751 108.6836 105.864 122.6279 117.1213 120.2372 122.4228 118.7919 118.7843 119.5238 115.7636 124.7122 119.16 121.9721 118.8673 122.4303 119.8894 117.6791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 41 44 44 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 2 2 2 4 4 4 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 34 34 34 35 35 35 7 7 18 18 7 7 17 17 13 13 39 39 40 40 15 15 16 16 15 15 42 42 1 1 17 17 18 18 43 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 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 19 20 6 10 22 6 10 22 6 10 22 2 12 25 2 12 25 2 12 25 11 26 27 11 26 27 11 26 27 36 37 38 36 37 38 36 37 38 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 16 34 35 16 34 35 16 34 35 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 39 40 17 39 40 17 39 40 16 19 16 19 20 42 20 42 15 19 15 19 15 19 1 21 1 21 21 43 21 43 3 20 3 20 3 19 3 66.3564 -175.0854 -54.8455 0.0704 179.6667 -162.2422 -36.8311 77.4805 -44.9815 80.4296 -165.2588 80.2673 -154.3215 -40.0099 160.5356 40.5636 -77.2157 43.4878 -76.4842 165.7365 -78.9186 161.1095 43.3302 50.8834 -70.5592 173.7411 161.6761 40.2335 -75.4662 -76.3271 162.2303 46.5305 -72.9949 48.0268 167.743 174.909 -64.0694 55.6468 52.2907 173.3123 -66.9715 45.4904 -80.797 162.5989 -75.9143 157.7983 41.1942 165.8126 39.5252 -77.0789 20.697 -99.8235 142.5969 148.7391 28.2186 -89.3609 -93.3005 146.1789 28.5994 -50.4889 -176.1142 65.7009 78.0374 -47.588 -165.7728 -166.9445 67.4301 -50.7548 -168.5714 69.9209 -47.7761 64.1074 -57.4002 -175.0972 -51.79 -173.2976 69.0053 58.1015 -64.892 179.3342 -175.9547 61.0518 -54.722 -59.2169 177.7896 62.0158 17.82 -162.9523 -107.5464 71.6813 136.4154 -44.3569 -152.5483 84.5716 -33.0356 -28.3326 -151.2126 91.1801 87.6598 -35.2202 -152.8274 -59.1037 63.2282 179.9793 62.7935 -174.8746 -58.1235 178.497 -59.1711 57.58 4.5088 126.4472 -112.6935 125.0142 -113.0474 7.8119 -116.2537 5.6847 126.544 -47.5617 -170.6805 73.0192 74.7514 -48.3674 -164.6677 -168.6356 68.2456 -48.0547 -2.5715 178.7666 178.1966 -0.4653 -178.8376 1.5322 0.4113 -179.2189 17.5011 -163.8775 141.1307 -40.2479 -103.4597 75.1617 179.8761 0.1098 1.1806 -178.5857 0.0263 -179.7102 179.6566 -0.0799 0.1507 -179.454 179.9249 0.3202 -179.9953 -0.3802 -0.2506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 267.18980319999986 AuxInfo=1/0/N:14,13,16,18,10,20,12,11,9,15,7,6,17,5,21,8,19,4,1,3,2/CRV:4.3,6.3,10.3,13.3,15.3,17.3/rA:44FOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s5;s7s9;s8s10;s6;s4;s7;s13;s15s16;s15;s1s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s2;s18;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.628831 0.000000 2.815171 10.495640 0.000000 7.293879 2.507939 8.526127 0.000000 6.570577 3.660553 7.982952 1.560625 0.000000 5.076552 4.898835 6.486331 2.630679 1.540997 0.000000 4.924594 4.932934 5.686369 3.013244 2.565804 1.546425 0.000000 8.768413 1.439230 9.936644 1.569370 2.435439 3.854417 4.283154 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5.072096 5.216200 4.943711 5.269839 3.763124 3.445102 5.759437 6.295085 3.922455 3.449875 2.370182 8.178798 8.187379 0.000000 5.278113 7.056841 4.591591 5.431708 5.219810 4.212682 2.725823 6.541520 4.317904 5.492126 3.137083 6.289190 4.945797 6.312429 2.172343 4.753536 3.439621 1.096505 3.847972 2.162195 3.419841 6.205344 4.450310 2.536667 7.448982 4.192414 4.930173 4.700350 6.270040 3.769056 2.554019 7.306245 5.958022 5.044150 6.005065 5.916010 7.139499 6.885756 5.514320 5.269802 7.506220 0.000000 4.564763 9.487625 2.648771 7.655805 7.304071 6.004177 4.741213 8.906118 6.640169 7.726187 5.249446 8.695398 6.273525 8.302597 3.475609 5.479098 3.958232 2.193635 3.403547 1.093425 2.162143 8.148085 6.080077 4.803444 9.733586 6.664755 7.179634 6.943075 8.362317 5.505991 4.676913 9.694370 8.438552 6.380772 7.319816 7.681326 9.061476 8.923974 5.931904 5.902438 9.860780 2.516086 0.000000 2.276996 11.316935 0.991730 8.981622 8.330171 6.790136 6.201322 10.422334 8.462662 9.125442 6.955389 10.389937 6.293869 9.218046 4.687191 4.896800 3.906854 4.402093 2.504618 3.255497 1.971037 8.789824 6.725262 6.711278 10.957161 8.824493 9.088428 8.607978 9.496674 6.745201 6.848766 11.323415 10.492819 6.488705 7.066441 8.382935 9.672849 10.024080 4.764859 5.099224 11.552106 5.368266 3.613650 0.000000 0.8119635 0.1526366 0.1439586 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= 248 248 248 248 249 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 13231 LenP2D= 42769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.22D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 247 247 247 247 248 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -948.345639744827 -948.421450729298 -0.075810984471 -948.742225170373 -0.320774441076 -948.758137353215 -0.015912182842 -948.778706489606 -0.020569136391 -948.780103691819 -0.001397202213 -948.780168978396 -0.000065286577 -948.780185024542 -0.000016046146 -948.780080442097 0.000104582445 -948.780086113704 -0.000005671607 -948.780083143983 0.000002969721 -948.780087586730 -0.000004442747 -948.780087670401 -0.000000083670 -948.780087671426 -0.000000001025 -948.780087671499 -0.000000000073 -948.780087671539 -0.000000000040 -948.780087671576 -0.000000000037 -948.780087672 17 9.448786145636e+02 -5.766610027085e+03 2.097058208974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 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. -3.30403396e-01 7.33957771e-01 3.52536463e-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 9 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 0.036156042 0.052476878 0.010230684 -0.013400044 -0.019843779 -0.002506931 0.027990155 0.003931245 0.002590473 -0.007330407 0.009138081 -0.003145690 -0.001463411 0.001512489 -0.005502766 -0.000674630 0.005998113 -0.002266289 -0.001394565 -0.000771040 -0.005614988 0.002597651 -0.000864787 -0.003404926 -0.003258010 -0.008212369 -0.004008251 0.003027196 0.000180229 -0.006179357 -0.001242745 -0.002792697 0.003606551 -0.006294140 -0.000777385 -0.007901635 0.001478983 -0.000259024 0.003336543 0.007152167 0.001077323 0.003931354 -0.006478941 -0.002701563 -0.005074428 0.002791293 0.015605839 0.002844216 0.004315216 -0.002428702 0.000531590 -0.003107678 -0.006383696 -0.000711659 -0.032517949 -0.049326900 -0.009113695 -0.000893456 -0.000815623 0.000104553 -0.010096296 -0.005892766 -0.001299340 0.000447027 -0.003798401 0.000642753 -0.001068058 -0.000077817 0.004497415 0.002270317 0.001848987 0.006459647 0.003753137 0.006459931 -0.000726227 0.002221388 0.001108317 0.001524364 -0.000840896 0.000282304 0.001553635 0.001284247 -0.000599507 0.000688566 0.001530032 0.001972701 -0.001859615 0.000986802 0.000012841 0.000046716 0.000584315 -0.000158843 -0.001028376 -0.001336949 0.001980763 -0.000396723 -0.000232774 0.002137245 0.003501106 0.005251806 0.001765770 -0.004827160 -0.000366999 0.000418796 -0.001074345 -0.001983386 0.000442902 0.004299026 -0.003579551 0.006080439 -0.002943045 -0.004899171 -0.004462310 0.006736295 0.001322684 -0.000850272 -0.002577038 -0.001059981 -0.000243268 0.001412258 -0.001567034 -0.000367791 0.014671511 -0.002619369 -0.002085594 -0.000905435 0.003117156 -0.001818219 -0.000209986 -0.000571173 0.001101156 0.000068645 0.052476878 0.009117702 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -948.796892950891 -948.796926772682 -0.000033821791 -948.796927434379 -0.000000661697 -948.796928740575 -0.000001306196 -948.796970312074 -0.000041571499 -948.796976122348 -0.000005810274 -948.796976035594 0.000000086754 -948.796976150206 -0.000000114613 -948.796976154377 -0.000000004170 -948.796976154581 -0.000000000205 -948.796976154647 -0.000000000065 -948.796976154600 0.000000000047 -948.796976155 12 9.440017436522e+02 -5.722036206717e+03 2.075224452979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 -24.282279 -18.796446 -18.756527 -9.981187 -9.973276 -9.942774 -9.923378 -9.912649 -9.908572 -9.907270 -9.906380 -9.905849 -9.904828 -9.901920 -9.899865 -9.895466 -9.891145 -9.890669 -9.888584 -9.886739 -9.886657 -1.105341 -0.974563 -0.923665 -0.797916 -0.775847 -0.739349 -0.714518 -0.692488 -0.682515 -0.665846 -0.648726 -0.620100 -0.596059 -0.578357 -0.558331 -0.553875 -0.539661 -0.509190 -0.501319 -0.498348 -0.469993 -0.459742 -0.456356 -0.437583 -0.425437 -0.421145 -0.409579 -0.401234 -0.392911 -0.388408 -0.383644 -0.376615 -0.369998 -0.361415 -0.351917 -0.347410 -0.341710 -0.337796 -0.334817 -0.332789 -0.327042 -0.326607 -0.316991 -0.312338 -0.307557 -0.296620 -0.290774 -0.283474 -0.278298 -0.276245 -0.265886 -0.262355 -0.256317 -0.248393 -0.219516 -0.211618 -0.193966 -0.038118 -0.028399 0.010036 0.032081 0.067005 0.072291 0.076386 0.084563 0.086376 0.094246 0.099417 0.105259 0.111814 0.116084 0.124216 0.129279 0.135021 0.136905 0.139246 0.147531 0.151803 0.154336 0.157441 0.161737 0.168397 0.170204 0.172652 0.176356 0.186382 0.194487 0.197586 0.202547 0.206169 0.208286 0.213054 0.216648 0.223600 0.231164 0.234071 0.238474 0.251338 0.257965 0.258263 0.270232 0.272821 0.283061 0.289830 0.289885 0.295003 0.301381 0.310886 0.317283 0.321009 0.329026 0.344287 0.348290 0.351854 0.353824 0.358685 0.363434 0.371881 0.375196 0.378217 0.390618 0.393860 0.394506 0.400217 0.407686 0.409522 0.417520 0.420278 0.434128 0.438942 0.446873 0.449752 0.455187 0.474082 0.479888 0.485669 0.498757 0.506543 0.512729 0.516746 0.521353 0.532878 0.544218 0.550792 0.561579 0.575092 0.589664 0.595221 0.606224 0.619633 0.628309 0.634276 0.653887 0.674371 0.703193 0.708293 0.709999 0.728645 0.744175 0.762875 0.785347 0.820747 0.828583 0.845366 0.851220 0.871960 0.876881 0.881214 0.905306 0.913256 0.928356 0.946106 0.953831 0.956967 0.963825 0.971681 0.989399 0.998211 1.010428 1.017796 1.027135 1.034906 1.046563 1.060919 1.072836 1.079154 1.105147 1.120844 1.129141 1.140870 1.151416 1.161701 1.171194 1.177777 1.184968 1.202378 1.209832 1.228520 1.239241 1.257405 1.275202 1.279121 1.303900 1.325726 1.377451 1.418108 1.463945 1.487573 1.510659 1.539133 1.568721 1.742083 1.786105 1.924561 22.308660 22.474572 22.549149 22.569616 22.585111 22.607946 22.621591 22.634607 22.652363 22.664930 22.682109 22.703480 22.706753 22.719724 22.734024 22.739769 22.763311 22.800402 41.519515 41.548956 52.982575 37.168301 29.116986 29.117974 15.954472 15.955390 15.959379 15.953440 15.953866 15.954338 15.958679 15.954416 15.956786 15.956645 15.957696 15.957532 15.956867 15.956957 15.957610 15.955984 15.956845 15.956812 3.665962 2.611893 2.524063 1.473911 1.400787 1.461788 1.459323 1.471857 1.603014 1.652475 1.493187 1.577282 1.467697 1.523984 1.568980 1.551874 1.413470 1.643278 1.443717 1.716308 1.423206 1.760636 1.264325 1.476911 1.047208 1.380534 1.343599 1.494576 1.150142 1.437416 1.292762 1.116278 1.238143 1.255169 1.426604 1.824105 2.160952 1.768563 1.562803 1.259115 1.363415 1.436460 1.629958 1.569434 1.750504 1.291250 1.422657 1.466659 1.354201 1.410452 1.535091 1.517412 1.469073 1.468697 1.437024 2.113122 1.740591 1.535189 1.694722 2.340265 1.379470 1.529073 1.179022 1.601490 1.113869 1.209381 1.686692 1.281754 1.261073 1.395135 1.212203 1.292685 1.291409 1.221384 1.323853 1.247317 1.232364 1.204609 1.383702 1.550822 1.941575 1.259688 1.423102 1.214088 1.323262 1.249858 1.367803 1.652553 1.394123 1.303925 1.522583 1.468602 1.539734 1.426584 1.571431 1.406855 1.544269 1.386445 1.567627 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4539 1.8508 0.5739 2.4225 -138.5733 -124.0017 -122.7923 -4.5768 -3.8213 0.1993 -10.1175 4.4541 5.6635 -4.5768 -3.8213 0.1993 75.5679 -9.3282 4.5572 20.8392 73.7597 31.1353 -10.3396 0.7572 -7.5647 4.0989 -7905.5396 -1179.9178 -760.3674 21.1426 -92.8990 -53.3984 -8.6243 -0.9712 -32.4383 -1585.2157 -1306.5439 -332.6382 -16.9231 6.6471 37.9214 0 -948.7969762 6.409E-9 1.955E-5 -7.5221226,3.3114797,4.2106429,-3.4027474,-2.8410285,0.1481548 C01 [X(C18H23F1O2)] -0.5720204 0.7281491 0.2258025 @ 0.000035549 0.000038652 0.000003995 0.000015330 0.000030498 0.000010160 -0.000078490 0.000016575 0.000000374 -0.000031945 -0.000019365 -0.000000033 0.000016191 0.000011208 -0.000010943 -0.000016633 0.000003675 -0.000010681 -0.000026998 -0.000022337 0.000014615 0.000011119 -0.000000218 0.000016429 0.000019083 0.000014266 0.000003613 0.000026225 0.000004194 0.000009067 -0.000016210 0.000021323 -0.000025425 -0.000026157 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0.000003759 0.000007765 -0.000006601 0.000004239 0.000001869 -0.000004905 -0.000003301 0.000006405 -0.000017463 -0.000003982 -0.000007935 0.000011526 -0.000012234 -0.000008551 0.000013955 0.000006170 -0.000021258 0.000004790 267.18980319999986 AuxInfo=1/0/N:14,13,16,18,10,20,12,11,9,15,7,6,17,5,21,8,19,4,1,3,2/CRV:4.3,6.3,10.3,13.3,15.3,17.3/rA:44FOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s5;s7s9;s8s10;s6;s4;s7;s13;s15s16;s15;s1s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s2;s18;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000261652 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H23FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.18980319999986 0 1 AuxInfo=1/0/N:14,13,16,18,10,20,12,11,9,15,7,6,17,5,21,8,19,4,1,3,2/CRV:4.3,6.3,10.3,13.3,15.3,17.3/rA:44FOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s5;s7s9;s8s10;s6;s4;s7;s13;s15s16;s15;s1s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s2;s18;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3956.inp" -scrdir="/scratch/" chk=000261652-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 000261652 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 19 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 18.9984033 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000269 0.000077 0.085379 0.019411 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.398669e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1754.0130171441 256 596 256 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 44 44 44 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 0 267.18980319999986 AuxInfo=1/0/N:14,13,16,18,10,20,12,11,9,15,7,6,17,5,21,8,19,4,1,3,2/CRV:4.3,6.3,10.3,13.3,15.3,17.3/rA:44FOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s5;s7s9;s8s10;s6;s4;s7;s13;s15s16;s15;s1s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s2;s18;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.957706 0.000000 2.783482 10.895423 0.000000 7.465003 2.563982 8.667691 0.000000 6.684940 3.765331 8.087427 1.569035 0.000000 5.166983 5.079846 6.574084 2.661651 1.554927 0.000000 5.028183 5.216927 5.786234 3.055056 2.581563 1.556460 0.000000 8.909024 1.469523 10.078522 1.567225 2.414409 3.863811 4.326309 0.000000 7.287920 2.935780 8.005521 1.555882 2.568848 3.021869 2.558889 2.571827 0.000000 7.651907 3.706797 8.794114 2.487211 1.570154 2.599953 3.270640 2.458494 3.166535 0.000000 5.895801 4.472036 6.493732 2.577389 2.971211 2.567402 1.557000 3.932280 1.544187 3.823847 0.000000 8.977725 2.443510 9.997862 2.481485 2.511603 3.847245 4.267303 1.540402 3.127209 1.557981 4.305760 0.000000 4.371864 5.986356 6.274269 3.426952 2.608548 1.549684 2.546561 4.787328 3.920859 3.963236 3.221166 5.109349 0.000000 7.563928 3.243789 9.013054 1.547184 2.613824 3.417133 3.939508 2.548224 2.549812 3.863753 3.222820 3.836496 3.498864 0.000000 3.732146 6.706495 4.258106 4.492428 3.942506 2.560327 1.529189 5.837652 3.917846 4.656908 2.552147 5.767913 2.907395 5.129195 0.000000 2.876849 7.398366 4.995674 4.847001 3.946997 2.543429 3.048578 6.224891 5.056803 5.075638 3.997958 6.374495 1.542720 4.971464 2.586210 0.000000 2.449297 7.593708 3.769897 5.164009 4.432933 2.901414 2.579725 6.581194 4.910491 5.360002 3.570014 6.611021 2.542422 5.513469 1.425051 1.522510 0.000000 4.181738 7.435208 3.713005 5.497148 5.115243 3.864759 2.547823 6.755625 4.593199 5.601123 3.215695 6.585025 4.320534 6.220071 1.420134 3.869769 2.450262 0.000000 1.430997 8.927919 2.461698 6.531419 5.834357 4.296727 3.837999 7.963076 6.157398 6.703742 4.717192 7.967546 3.839232 6.818112 2.413742 2.538134 1.403989 2.751494 0.000000 3.695217 8.819796 2.432959 6.822887 6.390389 5.024096 3.863226 8.131094 5.944083 6.923209 4.500199 7.971943 5.206702 7.419488 2.479382 4.386123 2.864890 1.408905 2.412428 0.000000 2.404965 9.511045 1.400244 7.284173 6.708988 5.211853 4.386095 8.682113 6.637555 7.418657 5.141997 8.603814 5.020379 7.692443 2.857862 3.866944 2.491456 2.431412 1.408518 1.410655 0.000000 6.944652 4.191014 8.660281 2.175593 1.111698 2.162161 3.503696 2.753821 3.496009 2.182530 3.901144 3.015455 2.677175 2.687171 4.702125 4.085456 4.909354 5.983546 6.293129 7.177131 7.321972 0.000000 5.111903 5.788002 6.541406 3.549080 2.151954 1.113537 2.167848 4.496461 3.938167 2.649372 3.499875 4.136885 2.143257 4.414688 2.839201 2.661637 3.034420 4.058515 4.316748 5.112880 5.231805 2.566315 0.000000 5.748355 5.144300 6.197463 3.373507 2.850398 2.175005 1.111077 4.329064 2.743217 2.963197 2.150911 3.917845 3.484280 4.564387 2.142078 3.935365 3.356365 2.707503 4.487736 4.077159 4.825343 3.879882 2.411943 0.000000 9.276455 2.119694 10.698782 2.179496 2.755490 4.279942 5.043219 1.114958 3.503781 2.941534 4.742633 2.190800 4.974321 2.624344 6.506757 6.477445 7.064906 7.553923 8.464203 8.893923 9.313793 2.629485 4.854497 5.161258 0.000000 7.792181 2.888667 8.287813 2.193507 2.895323 3.412531 2.810530 2.663009 1.107613 2.911038 2.172889 2.713260 4.605110 3.489290 4.195240 5.642227 5.357460 4.674136 6.572099 6.068974 6.919742 3.921602 4.102124 2.533139 3.741937 0.000000 7.995558 2.792203 8.611615 2.188700 3.524604 4.039693 3.521319 2.937248 1.106801 4.133404 2.188892 3.782014 4.732727 2.681167 4.731450 5.876308 5.705030 5.273494 6.877909 6.560236 7.289004 4.320759 5.009516 3.746350 3.818986 1.766506 0.000000 7.351132 4.283639 8.194786 3.079126 2.216312 2.656063 2.883333 3.249703 3.244683 1.105696 3.644822 2.205857 4.183070 4.545057 4.159207 5.041635 5.033323 4.906309 6.288963 6.219851 6.838012 3.048678 2.535244 2.247563 3.929428 2.749418 4.273199 0.000000 7.920034 4.507490 9.239020 3.377962 2.210183 3.098763 4.043301 3.199031 4.238083 1.104854 4.799253 2.222173 4.307004 4.572929 5.279261 5.329291 5.791508 6.284224 7.101694 7.528644 7.902946 2.348020 2.813098 3.754103 3.363821 4.013843 5.198303 1.771726 0.000000 5.557901 4.919355 6.390418 2.866356 3.345567 2.848628 2.194038 4.368369 2.197447 4.515899 1.107525 5.012746 2.933967 2.946566 2.808484 3.704615 3.449872 3.602614 4.538015 4.692483 5.098998 4.049591 3.884714 3.077484 5.004926 3.099851 2.536836 4.510471 5.413997 0.000000 6.146074 5.027936 6.261559 3.530324 3.995926 3.520511 2.186989 4.729724 2.182691 4.632406 1.106961 5.006264 4.173202 4.176246 2.750294 4.697904 3.942214 2.890451 4.859974 4.111681 4.979543 4.975823 4.325127 2.482886 5.638271 2.493354 2.509299 4.262174 5.640667 1.768633 0.000000 9.849359 2.923870 10.957777 3.418450 3.328263 4.713131 5.285631 2.200436 4.205706 2.234132 5.400202 1.103112 5.920685 4.604316 6.759799 7.192810 7.535853 7.597032 8.895328 8.969738 9.571489 3.555310 4.857609 4.901807 2.413970 3.781673 4.784939 2.930758 2.406487 6.074117 6.108184 0.000000 9.286089 2.476743 10.004819 2.968480 3.219447 4.326850 4.361484 2.159277 3.061920 2.218617 4.273268 1.104719 5.695890 4.402925 5.831291 6.860885 6.861440 6.429078 8.157100 7.828670 8.623130 3.939765 4.631693 3.816834 3.051080 2.308443 3.614378 2.361439 3.003922 5.129066 4.750043 1.775370 0.000000 4.666898 5.757200 6.445012 3.246488 2.956136 2.199855 2.777590 4.733681 3.620585 4.456595 2.891068 5.348086 1.105754 2.944617 3.160337 2.176150 2.909610 4.469936 4.114945 5.350652 5.212067 3.079440 3.077400 3.834217 4.940726 4.501918 4.221919 4.729269 4.972383 2.264981 3.823559 6.226297 5.876291 0.000000 4.982837 6.175071 7.148938 3.713995 2.773089 2.188670 3.508458 4.872721 4.568112 4.105600 4.145770 5.232581 1.107240 3.609858 3.968065 2.176496 3.482953 5.387606 4.687949 6.242802 5.956882 2.379028 2.532552 4.331454 4.812512 5.250302 5.353952 4.545593 4.219139 3.842167 5.164760 5.886624 5.991713 1.776439 0.000000 6.750107 4.195806 8.216377 2.219654 3.009148 3.295417 3.670635 3.531089 2.771904 4.443800 2.899419 4.676497 3.010315 1.103291 4.602242 4.339472 4.844393 5.695679 6.061339 6.779459 6.948021 3.143047 4.365810 4.502910 3.693672 3.843022 2.895860 4.966762 5.163360 2.276604 3.820896 5.530290 5.167714 2.185844 3.286390 0.000000 7.840132 3.723891 9.560386 2.203254 2.797046 3.715688 4.592334 2.836666 3.519361 4.037487 4.150573 4.076442 3.608831 1.106926 5.743910 5.123008 5.932341 6.955002 7.248275 8.118918 8.258132 2.409457 4.570492 5.222275 2.464469 4.357528 3.747493 4.891187 4.505866 3.847424 5.169878 4.642624 4.852736 3.207198 3.373141 1.785049 0.000000 8.470848 2.932277 9.776085 2.198899 3.561224 4.436527 4.748688 2.760701 2.860916 4.605064 3.753640 4.230968 4.559830 1.109872 5.944489 5.989630 6.427015 6.905248 7.687471 8.110798 8.471333 3.684880 5.448406 5.296391 2.847721 3.752004 2.552230 5.270805 5.372667 3.474012 4.529795 4.941449 4.656923 3.899704 4.699256 1.774952 1.791159 0.000000 2.590635 8.094375 5.037808 5.534331 4.786657 3.505537 3.979410 6.958862 5.777952 6.040657 4.684677 7.271353 2.193788 5.373557 3.402353 1.105582 2.164455 4.563961 2.723098 4.862114 4.104321 4.791586 3.721242 4.942955 7.126491 6.482718 6.476945 6.087856 6.284682 4.159002 5.347209 8.083205 7.795133 2.454380 2.580115 4.600009 5.456210 6.339901 0.000000 3.051920 7.905836 5.272722 5.399974 4.236947 2.889594 3.614331 6.627345 5.742270 5.147793 4.802695 6.579135 2.178424 5.662555 3.183743 1.109759 2.152234 4.393753 2.933559 4.835496 4.242375 4.256560 2.566356 4.294223 6.813173 6.199519 6.656099 5.091402 5.183307 4.666608 5.515744 7.287772 7.121951 3.078583 2.430971 5.172976 5.679655 6.733624 1.767669 0.000000 10.147553 0.990912 11.166788 2.805661 4.189847 5.458517 5.624539 2.022855 3.233349 4.433000 4.702260 3.308445 6.144873 2.983794 7.057800 7.595704 7.858904 7.825393 9.177348 9.172638 9.801460 4.490772 6.276251 5.718951 2.351909 3.466568 2.831974 5.072096 5.216200 4.943711 5.269839 3.763125 3.445102 5.759437 6.295085 3.922454 3.449875 2.370182 8.178798 8.187379 0.000000 5.278114 7.056840 4.591591 5.431708 5.219810 4.212682 2.725822 6.541520 4.317904 5.492126 3.137082 6.289190 4.945797 6.312429 2.172344 4.753537 3.439622 1.096505 3.847972 2.162196 3.419841 6.205344 4.450310 2.536667 7.448982 4.192413 4.930173 4.700349 6.270040 3.769056 2.554018 7.306245 5.958022 5.044151 6.005066 5.916011 7.139498 6.885756 5.514321 5.269802 7.506220 0.000000 4.564762 9.487624 2.648771 7.655805 7.304071 6.004176 4.741213 8.906118 6.640168 7.726187 5.249446 8.695399 6.273525 8.302596 3.475609 5.479098 3.958232 2.193635 3.403547 1.093425 2.162143 8.148085 6.080077 4.803444 9.733585 6.664754 7.179634 6.943075 8.362317 5.505990 4.676912 9.694370 8.438553 6.380772 7.319816 7.681325 9.061475 8.923974 5.931904 5.902437 9.860779 2.516086 0.000000 2.276995 11.316934 0.991730 8.981622 8.330171 6.790136 6.201323 10.422334 8.462662 9.125442 6.955389 10.389938 6.293869 9.218045 4.687191 4.896800 3.906853 4.402093 2.504619 3.255497 1.971037 8.789824 6.725261 6.711278 10.957161 8.824492 9.088428 8.607978 9.496674 6.745201 6.848766 11.323415 10.492819 6.488705 7.066441 8.382935 9.672848 10.024080 4.764859 5.099223 11.552106 5.368267 3.613650 0.000000 C18H23FO2 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 0 267.18980319999986 AuxInfo=1/0/N:14,13,16,18,10,20,12,11,9,15,7,6,17,5,21,8,19,4,1,3,2/CRV:4.3,6.3,10.3,13.3,15.3,17.3/rA:44FOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s5;s7s9;s8s10;s6;s4;s7;s13;s15s16;s15;s1s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s2;s18;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8119634 0.1526366 0.1439586 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= 14878 NPrTT= 75201 LenC2= 13231 LenP2D= 42769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.22D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 247 247 247 248 248 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -948.391721545975 -948.462476718039 -0.070755172064 -948.759244512801 -0.296767794762 -948.776081902547 -0.016837389746 -948.795428500561 -0.019346598014 -948.796809700107 -0.001381199546 -948.796889033451 -0.000079333344 -948.796904700398 -0.000015666947 -948.796906302659 -0.000001602261 -948.797047995927 -0.000141693268 -948.797048569017 -0.000000573090 -948.797048443448 0.000000125569 -948.797048692304 -0.000000248856 -948.797048699646 -0.000000007342 -948.797048700295 -0.000000000648 -948.797048700347 -0.000000000052 -948.797048700342 0.000000000004 -948.797048700 17 9.440013577992e+02 -5.722035921232e+03 2.075224497588e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795770. IVT= 218746 IEndB= 218746 NGot= 939524096 MDV= 398215495 LenX= 398215495 LenY= 398149518 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= 32896 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589894. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 3.31D+02 1.10D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 9.51D+01 2.62D+00. 132 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 3.90D-01 1.04D-01. 132 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 2.75D-04 1.55D-03. 73 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 4.07D-08 1.99D-05. 7 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 5.83D-12 2.41D-07. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 2.57D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 610 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.595 2.479 181.811 1.939 -1.613 141.014 391.860 -4.358 358.164 7.395 -5.331 239.387 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4934.700S Thu Mar 8 12:06:28 2018 -24.28228 -18.79645 -18.75653 -9.98119 -9.97327 -9.94278 -9.92337 -9.91264 -9.90857 -9.90727 -9.90638 -9.90586 -9.90482 -9.90193 -9.89987 -9.89546 -9.89116 -9.89067 -9.88858 -9.88674 -9.88666 -1.10534 -0.97456 -0.92366 -0.79792 -0.77585 -0.73935 -0.71452 -0.69248 -0.68251 -0.66585 -0.64872 -0.62010 -0.59606 -0.57835 -0.55833 -0.55387 -0.53966 -0.50919 -0.50132 -0.49835 -0.46999 -0.45974 -0.45636 -0.43758 -0.42545 -0.42115 -0.40958 -0.40123 -0.39291 -0.38841 -0.38364 -0.37662 -0.37000 -0.36142 -0.35192 -0.34741 -0.34171 -0.33779 -0.33482 -0.33278 -0.32704 -0.32660 -0.31699 -0.31234 -0.30756 -0.29661 -0.29077 -0.28347 -0.27829 -0.27624 -0.26589 -0.26235 -0.25631 -0.24839 -0.21951 -0.21162 -0.19396 -0.03811 -0.02840 0.01004 0.03208 0.06700 0.07229 0.07639 0.08455 0.08637 0.09424 0.09942 0.10526 0.11181 0.11608 0.12421 0.12928 0.13502 0.13690 0.13924 0.14753 0.15180 0.15434 0.15744 0.16174 0.16839 0.17020 0.17265 0.17636 0.18638 0.19449 0.19759 0.20255 0.20616 0.20828 0.21306 0.21665 0.22359 0.23116 0.23407 0.23848 0.25134 0.25797 0.25827 0.27024 0.27282 0.28306 0.28983 0.28988 0.29500 0.30137 0.31088 0.31728 0.32101 0.32901 0.34428 0.34830 0.35186 0.35382 0.35867 0.36343 0.37188 0.37520 0.37821 0.39061 0.39386 0.39449 0.40021 0.40768 0.40952 0.41752 0.42027 0.43412 0.43895 0.44686 0.44974 0.45519 0.47408 0.47988 0.48566 0.49875 0.50654 0.51272 0.51673 0.52136 0.53285 0.54420 0.55079 0.56159 0.57509 0.58966 0.59523 0.60623 0.61963 0.62830 0.63427 0.65386 0.67436 0.70317 0.70829 0.70999 0.72862 0.74417 0.76289 0.78533 0.82075 0.82857 0.84534 0.85122 0.87196 0.87688 0.88120 0.90528 0.91326 0.92835 0.94610 0.95382 0.95697 0.96382 0.97167 0.98939 0.99821 1.01043 1.01779 1.02711 1.03491 1.04658 1.06092 1.07283 1.07916 1.10514 1.12084 1.12914 1.14088 1.15141 1.16171 1.17120 1.17778 1.18497 1.20238 1.20983 1.22852 1.23924 1.25742 1.27522 1.27913 1.30389 1.32572 1.37744 1.41810 1.46394 1.48756 1.51066 1.53915 1.56873 1.74208 1.78610 1.92456 22.30866 22.47457 22.54915 22.56962 22.58511 22.60794 22.62159 22.63461 22.65236 22.66493 22.68211 22.70348 22.70675 22.71973 22.73402 22.73977 22.76331 22.80041 41.51952 41.54895 52.98257 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 F 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 -0.223936 -0.441614 -0.426072 0.323018 -0.200429 -0.075326 -0.225209 -0.157560 -0.464743 -0.485280 -0.515638 -0.496822 -0.499299 -0.769532 0.403617 -0.552063 0.160434 -0.433344 0.013142 -0.350228 0.099451 0.205583 0.200381 0.218213 0.201605 0.221830 0.202963 0.221126 0.214125 0.219666 0.221077 0.220600 0.241113 0.218770 0.205921 0.226811 0.212561 0.192824 0.243057 0.233693 0.328425 0.241167 0.253710 0.372215 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 F O O C C C C C C C C C C C C C C C C C C -0.223936 -0.113190 -0.053857 0.323018 0.005154 0.125055 -0.006995 0.044045 -0.039951 -0.050029 -0.074895 -0.035109 -0.074608 -0.137336 0.403617 -0.075312 0.160434 -0.192178 0.013142 -0.096519 0.099451 0.00000 5.64451834e-01 7.47809410e-01 -1.74569504e-01 2.52595422e+02 2.47895797e+00 1.81810998e+02 1.93948636e+00 -1.61284794e+00 1.41013788e+02 -5.5778 -0.0010 -0.0007 -0.0004 6.3272 16.4665 42.9160 58.2862 75.1743 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.8387 58.2754 75.0559 110.5487 139.8071 153.5520 157.0210 188.3173 196.0121 209.3954 237.3699 246.8722 256.4311 270.8432 272.3090 287.3010 295.8230 330.3988 363.0123 380.1073 411.7668 417.2183 422.3521 460.2883 470.0143 493.7190 509.2363 534.1007 558.0062 564.8414 579.1550 603.2792 623.6538 654.4479 669.4240 685.1952 710.3050 772.9175 797.3664 811.9799 820.3088 829.2274 861.5617 872.5647 906.8296 920.1399 941.1299 947.6410 957.5199 980.2842 991.5784 999.5733 1012.0814 1018.6647 1035.5571 1047.2517 1054.5058 1060.4827 1074.2262 1091.9918 1122.3664 1130.0739 1138.6955 1145.9968 1153.3801 1176.6882 1190.4559 1198.3114 1203.4944 1219.1381 1227.2962 1229.0348 1235.8723 1248.7751 1266.9500 1271.6686 1282.4980 1294.3815 1304.1147 1312.7789 1320.0062 1321.7513 1327.4130 1332.4718 1335.3716 1342.4548 1362.2797 1371.6785 1375.8556 1392.1234 1394.9519 1439.1010 1454.1186 1458.0840 1465.7140 1468.1555 1474.3016 1481.8352 1487.3168 1488.8888 1491.3323 1594.8629 1629.2802 2917.4380 2931.6211 2948.5725 2954.7522 2956.1500 2967.8460 2981.0216 2986.8409 2991.0901 3000.0613 3020.0328 3030.1662 3033.5373 3039.9405 3043.5737 3049.8103 3051.3217 3078.4242 3081.9814 3125.8449 3174.0260 3551.7165 3554.1318 4.5477 4.5731 4.4572 2.6053 4.3050 3.6492 3.3182 2.8752 1.6478 1.8698 3.0693 3.3689 2.7577 1.6765 3.0645 2.9475 2.6488 3.1799 2.3273 4.5743 3.5455 2.7317 1.1203 3.6226 4.9245 4.1574 3.6132 4.4347 3.0917 4.7775 3.4727 4.3139 2.8905 3.3544 4.2012 2.8175 4.1303 3.5154 1.7885 2.0723 1.5329 2.0089 1.9067 2.2896 2.8775 2.5485 1.3548 2.0004 2.0635 2.0756 2.9507 2.4456 2.0593 2.0378 2.2793 2.3281 1.7464 2.7371 1.9421 1.7417 1.4619 3.0550 1.6091 1.6327 1.8179 1.5772 1.8579 1.4119 2.6015 1.2996 1.2693 1.5208 1.4257 1.4860 1.5092 1.3402 1.3551 1.3344 1.3641 1.3487 1.5468 2.1138 1.4658 1.5428 1.4807 1.5895 1.5433 1.4989 1.4965 1.3215 3.3860 4.7927 1.1900 1.0692 1.0877 1.0772 1.0772 1.0763 1.1140 2.5622 1.0963 6.6869 8.5056 1.0846 1.0818 1.0833 1.0810 1.0426 1.0658 1.0592 1.0628 1.0617 1.0594 1.0630 1.0992 1.0942 1.0963 1.1008 1.1027 1.1007 1.0966 1.1032 1.0894 1.0950 1.0658 1.0654 0.0049 0.0092 0.0148 0.0188 0.0496 0.0507 0.0482 0.0601 0.0373 0.0483 0.1019 0.1210 0.1068 0.0725 0.1339 0.1433 0.1366 0.2045 0.1807 0.3894 0.3542 0.2802 0.1177 0.4522 0.6410 0.5971 0.5521 0.7454 0.5672 0.8981 0.6863 0.9250 0.6624 0.8465 1.1092 0.7794 1.2278 1.2374 0.6700 0.8050 0.6077 0.8139 0.8339 1.0271 1.3942 1.2713 0.7070 1.0584 1.1147 1.1752 1.7093 1.4397 1.2428 1.2459 1.4401 1.5044 1.1442 1.8137 1.3204 1.2237 1.0850 2.2987 1.2293 1.2634 1.4248 1.2867 1.5514 1.1946 2.2200 1.1380 1.1265 1.3535 1.2830 1.3654 1.4273 1.2769 1.3132 1.3173 1.3669 1.3695 1.5879 2.1758 1.5217 1.6139 1.5557 1.6877 1.6875 1.6616 1.6691 1.5090 3.8820 5.8481 1.4825 1.3393 1.3767 1.3680 1.3795 1.3925 1.4520 3.3465 1.4365 10.0213 13.3030 5.4389 5.4781 5.5491 5.5604 5.3680 5.5312 5.5457 5.5863 5.5964 5.6180 5.7120 5.9463 5.9324 5.9691 6.0079 6.0430 6.0381 6.1230 6.1742 6.2715 6.4994 7.9216 7.9288 0.1653 0.2880 0.5180 0.3635 0.9880 0.1260 0.1191 0.1559 1.0511 0.0862 1.2138 2.3153 8.3232 145.0575 9.0974 13.1218 24.8163 2.6454 2.7805 0.5626 1.1092 13.5702 142.2794 11.5682 0.6618 4.5632 2.0469 5.5864 3.5693 4.3433 10.1107 8.9094 1.7281 0.4333 18.2685 0.3758 0.8551 6.7199 5.4799 13.4121 24.2447 1.9230 2.9024 14.8954 22.9838 18.6135 0.3421 9.1780 13.9331 10.9096 76.2702 13.4010 12.2455 1.3000 7.3296 2.8979 2.1299 20.0556 6.9211 0.9591 4.8209 31.8772 7.7867 13.8142 168.3804 11.2219 14.0763 4.1994 48.1732 1.6427 1.5757 7.1681 17.3566 2.1275 1.4310 1.6648 14.3228 4.1235 0.2949 2.2980 1.4743 28.3967 10.3118 2.0997 0.7722 1.8790 1.0558 8.4656 5.0542 17.1506 7.4207 80.3394 10.9498 2.0827 6.2173 12.1536 1.0772 18.7818 4.8089 90.2914 19.5564 0.4436 33.1732 43.5818 23.4402 46.0265 34.0728 40.8878 19.0132 33.0423 27.8040 38.3369 34.9837 34.7181 26.8900 20.5685 49.9006 37.7856 17.1804 40.7094 32.8052 70.2286 12.3484 5.6016 3.2668 73.8990 9 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 -0.02 -0.02 0.08 0.02 -0.04 0.12 -0.01 -0.02 0.23 0.04 0.02 0.01 -0.02 0.01 -0.02 -0.02 0.01 -0.09 0.01 0.02 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