Gaussian 09 GINC-KIMIK2028 CBGUSER 000241938 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 288.2121999999998 0 1 AuxInfo=1/0/N:22,23,13,15,10,12,8,7,9,18,17,21,14,19,11,20,4,16,5,6,3,1,2/E:(1,2)/CRV:10.3,11.3,13.3,14.3,15.3,16.3,18.3,23.1/rA:51OO1OCCCCCCCC3CCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7s9;s5;s8;s5;s11s12;s6;s1s2s6;s11;s14;s18;s3s17s19;s19;s21;s21;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;s17;s18;s1;s21;s3;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3352.inp" -scrdir="/scratch/" chk=000241938.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 000241938 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 15 17 17 18 18 19 19 21 21 21 22 22 22 23 23 23 16 43 16 20 45 5 6 8 24 7 11 13 9 15 16 10 25 26 12 27 28 10 29 30 31 32 14 17 14 33 34 35 36 37 18 38 39 40 20 41 19 42 20 21 22 23 44 46 47 48 49 50 51 1.3826 0.9924 1.2089 1.3819 0.9871 1.5652 1.558 1.539 1.1219 1.5515 1.5354 1.5413 1.5423 1.5393 1.5356 1.5297 1.1081 1.1062 1.53 1.1077 1.1067 1.5309 1.1086 1.107 1.1111 1.1068 1.4033 1.4066 1.5023 1.1089 1.1112 1.0966 1.0961 1.0962 1.408 1.0991 1.0965 1.0971 1.3962 1.0879 1.3941 1.0911 1.4127 1.5145 1.5341 1.5342 1.1208 1.0997 1.0937 1.0945 1.0944 1.0937 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 16 20 5 5 5 6 6 8 4 4 4 7 7 11 4 4 4 9 9 15 5 5 5 10 10 25 4 4 4 12 12 27 6 6 6 10 10 29 7 7 7 9 9 31 5 5 14 8 8 8 14 14 33 5 5 5 35 35 36 11 11 12 6 6 6 38 38 39 1 1 2 11 11 20 14 14 19 18 18 20 3 3 17 19 19 19 22 22 23 21 21 21 46 46 47 21 21 21 49 49 50 1 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 43 45 6 8 24 8 24 24 7 11 13 11 13 13 9 15 16 15 16 16 10 25 26 25 26 26 12 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 14 17 17 14 33 34 33 34 34 35 36 37 36 37 37 12 18 18 38 39 40 39 40 40 2 6 6 20 41 41 19 42 42 20 21 21 17 19 19 22 23 44 23 44 44 46 47 48 47 48 48 49 50 51 50 51 51 112.4582 111.5068 113.2404 109.6779 107.6137 111.0446 107.0824 107.9572 110.405 111.1639 109.3112 106.6986 110.5477 108.6795 111.6401 112.0115 109.9143 109.8788 108.8434 104.2611 112.7987 109.0317 109.6854 109.799 109.6274 105.6478 109.7714 110.2474 111.1103 110.1498 109.4965 106.0044 112.0578 109.9619 108.9876 109.4972 110.0208 106.1418 111.7421 110.285 109.8158 109.5182 109.7022 105.5931 123.1641 118.5105 118.2972 111.6324 109.574 110.1906 110.5221 109.0841 105.6668 111.9908 111.4789 112.2377 108.195 105.7026 106.9056 121.7037 120.3656 117.9303 111.2343 111.8534 111.5384 107.5585 107.3442 107.0674 118.3411 110.9292 130.6872 120.283 119.8245 119.8911 122.2129 118.8315 118.9556 116.5134 120.6946 122.7918 120.7986 116.8898 122.3116 110.3074 110.3109 108.7496 111.2703 108.0516 108.0609 110.8195 111.3879 111.3827 107.5915 107.3854 108.0942 111.3892 111.3821 110.8109 108.0994 107.3957 107.5844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 45 45 6 6 6 8 8 8 24 24 24 5 5 5 8 8 8 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 11 11 11 13 13 13 4 4 7 7 13 13 4 4 4 7 7 7 11 11 11 4 4 4 15 15 15 16 16 16 4 4 4 9 9 9 16 16 16 4 4 9 9 15 15 5 5 5 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 5 5 17 17 5 5 14 14 8 8 33 33 34 34 11 11 12 12 11 11 41 41 14 14 42 42 18 18 21 21 18 18 18 20 20 20 19 19 19 23 23 23 44 44 44 19 19 19 22 22 22 44 44 44 1 1 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 5 5 5 5 5 5 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 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 16 16 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 17 17 17 17 14 14 14 14 14 14 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 2 6 17 19 7 11 13 7 11 13 7 11 13 9 15 16 9 15 16 9 15 16 12 27 28 12 27 28 12 27 28 10 25 26 10 25 26 10 25 26 14 17 14 17 14 17 35 36 37 35 36 37 35 36 37 10 29 30 10 29 30 10 29 30 38 39 40 38 39 40 38 39 40 1 2 1 2 1 2 9 31 32 9 31 32 9 31 32 14 33 34 14 33 34 14 33 34 7 31 32 7 31 32 7 31 32 12 18 12 18 20 41 20 41 11 18 11 18 11 18 19 42 19 42 3 19 3 19 20 21 20 21 3 17 3 17 22 23 44 22 23 44 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 -0.438 -178.3191 0.2297 -179.8362 -50.6564 -168.8704 71.1577 73.9974 -44.2165 -164.1885 -168.8043 72.9817 -46.9903 51.2214 174.9294 -69.6626 -72.6884 51.0196 166.4276 169.6776 -66.6144 48.7936 66.0562 -55.4612 -172.682 -168.0271 70.4555 -46.7653 -50.9266 -172.444 70.3352 52.9146 -69.339 175.4193 173.8293 51.5758 -63.666 -68.1664 169.5801 54.3383 12.7528 -169.2143 -107.6763 70.3566 133.099 -48.8681 -77.4426 43.9426 163.8427 44.2854 165.6707 -74.4292 161.0706 -77.5441 42.356 -52.9763 -175.0031 69.0344 -177.8809 60.0924 -55.8701 68.5297 -53.497 -169.4595 57.4565 177.7578 -62.358 -177.853 -57.5517 62.3325 -61.3483 58.953 178.8372 -52.5299 129.9297 -175.0827 7.3769 67.6944 -109.8461 -56.008 66.057 -177.9794 65.8134 -172.1216 -56.1581 -178.5452 -56.4802 59.4834 -52.9225 -175.693 68.4498 68.6533 -54.1172 -169.9744 -175.1494 62.0801 -53.7771 55.5271 -66.9773 177.5638 177.8188 55.3144 -60.1445 -65.8915 171.6041 56.1452 -0.691 179.5506 -178.7278 1.5138 -179.3601 1.0773 -1.2303 179.2071 20.7392 -159.4968 142.9666 -37.2694 -101.2726 78.4914 -0.8176 179.3062 179.4151 -0.4612 -179.8364 0.2332 -0.2741 179.7955 -0.1929 179.9503 179.6832 -0.1736 -179.4486 0.4845 0.405 -179.662 -118.6612 118.0112 -0.3317 61.4912 -61.8364 179.8207 -61.9972 178.255 57.4874 60.7705 -58.9773 -179.7449 179.2464 59.4986 -61.2691 -57.5742 -178.349 61.9218 179.6601 58.8853 -60.8439 61.1898 -59.5849 -179.3141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 306 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94962 LenC2= 16613 LenP2D= 52390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.63D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00292 0.00314 0.00315 0.00464 0.00503 0.00574 0.00616 0.00669 0.00709 0.01075 0.01267 0.01434 0.01571 0.01929 0.01937 0.01985 0.02018 0.02025 0.02069 0.02077 0.02085 0.02183 0.02979 0.03475 0.03931 0.03972 0.04096 0.04193 0.04407 0.04608 0.04763 0.04783 0.04815 0.04895 0.05144 0.05262 0.05347 0.05405 0.05424 0.05443 0.05512 0.05518 0.05588 0.05606 0.05609 0.05764 0.05951 0.06184 0.06554 0.06706 0.07412 0.07873 0.08036 0.08091 0.08350 0.08423 0.08507 0.09256 0.09442 0.10554 0.11448 0.12232 0.13494 0.14628 0.14932 0.15232 0.15812 0.15917 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16011 0.16027 0.16039 0.16118 0.16431 0.17059 0.18276 0.18521 0.21340 0.21679 0.23197 0.24012 0.24285 0.24991 0.25024 0.25253 0.25561 0.26199 0.26405 0.27459 0.27800 0.27839 0.28255 0.28398 0.28829 0.28967 0.29032 0.29069 0.29508 0.29889 0.30690 0.31398 0.31511 0.31828 0.32358 0.32469 0.32644 0.32707 0.32748 0.32807 0.32856 0.32922 0.32942 0.33028 0.33181 0.33715 0.33779 0.33921 0.34030 0.34113 0.34220 0.34304 0.34324 0.34362 0.34393 0.34501 0.34586 0.34679 0.35051 0.40563 0.41314 0.44209 0.44674 0.45607 0.47117 0.47439 0.48720 0.49186 0.50120 0.93164 RFO step: Lambda=-1.73827004D-07. 1 2 3 0.00108343 0.00000103 0.00000000 0.00000086 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 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 2.65965 1.88139 2.36786 2.67754 1.86991 2.99141 2.99456 2.92907 2.09608 2.96411 2.93767 2.94713 2.93602 2.96028 2.90380 2.91537 2.09471 2.09240 2.90813 2.09251 2.08486 2.91348 2.08932 2.09483 2.08900 2.09256 2.68537 2.68345 2.87212 2.09201 2.09918 2.08286 2.08731 2.08611 2.67947 2.08517 2.08971 2.08485 2.66302 2.07654 2.66742 2.07618 2.68710 2.88990 2.93470 2.93501 2.09672 2.08436 2.09075 2.08894 2.08904 2.09087 2.08436 1.89450 1.92137 1.97825 1.93054 1.87465 1.96031 1.85627 1.85590 1.92317 1.93785 1.91499 1.87544 1.91932 1.89249 1.94940 1.94764 1.94906 1.90399 1.90899 1.79858 1.98550 1.89847 1.89826 1.90582 1.92010 1.85075 1.91276 1.93872 1.92944 1.91722 1.89355 1.87127 1.97400 1.90631 1.88052 1.92181 1.90618 1.87184 1.93722 1.93917 1.90767 1.91299 1.90834 1.85654 2.15615 2.07823 2.04829 1.94667 1.92596 1.89756 1.91469 1.92185 1.85485 1.96034 1.92899 1.94305 1.88946 1.85643 1.88212 2.11456 2.08314 2.08534 1.94438 1.92279 1.92889 1.88877 1.90543 1.87167 2.10213 1.95596 2.22191 2.13267 2.08760 2.06291 2.16409 2.06320 2.05587 2.02083 2.10561 2.15668 2.10955 2.05653 2.11710 1.95777 1.95698 1.85663 1.93883 1.87385 1.87386 1.92941 1.92236 1.93892 1.89236 1.89122 1.88832 1.93906 1.92271 1.92929 1.88826 1.89115 1.89209 -0.01940 -3.08136 0.00443 -3.13930 -0.86352 -2.93928 1.25221 1.35606 -0.71970 -2.81140 -2.90868 1.29874 -0.79296 0.87007 3.00654 -1.27393 -1.33382 0.80265 2.80537 2.92596 -1.22076 0.78196 1.14432 -0.97739 -3.05256 -2.90943 1.25205 -0.82312 -0.88579 -3.00750 1.20052 0.92352 -1.20480 3.07007 3.03700 0.90869 -1.09963 -1.18962 2.96525 0.95694 0.16287 -3.01413 -1.94136 1.16483 2.26792 -0.90907 -1.12132 0.99084 3.08211 0.99672 3.10888 -1.08304 3.04269 -1.12834 0.96293 -0.91359 -3.06036 1.19497 -3.07487 1.06155 -0.96630 1.25308 -0.89369 -2.92154 0.84110 2.93747 -1.28046 3.00342 -1.18340 0.88186 -1.25266 0.84371 2.90896 -0.87985 2.34807 -3.04672 0.18119 1.21293 -1.84234 -0.97588 1.15751 -3.08215 1.14836 -3.00143 -0.95791 -3.11043 -0.97704 1.06648 -0.95334 -3.08622 1.16912 1.18124 -0.95164 -2.97948 -3.06155 1.08876 -0.93909 0.96227 -1.18627 3.06815 3.10043 0.95189 -1.07688 -1.13167 3.00298 0.97421 0.00499 3.12811 -3.10176 0.02136 -3.12712 0.00980 -0.01875 3.11817 0.39109 -2.73200 2.53045 -0.59265 -1.71723 1.44286 -0.00763 3.14127 3.11580 -0.01849 3.14088 0.00149 0.00389 -3.13549 -0.00954 -3.13962 3.12478 -0.00531 -3.12693 0.01252 0.00278 -3.14096 -2.06043 2.02697 -0.01653 1.09360 -1.10219 3.13751 -1.11454 3.07772 0.98574 1.09111 -0.99981 -3.09179 3.13507 1.04415 -1.04784 -0.99044 -3.08268 1.10976 3.08666 0.99441 -1.09633 1.04270 -1.04954 -3.14028 -0.00005 -0.00002 -0.00006 0.00001 0.00001 -0.00001 -0.00005 -0.00005 0.00000 -0.00002 0.00009 0.00003 -0.00001 0.00001 -0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00002 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0.00004 -0.00007 -0.00005 0.00011 -0.00001 0.00000 0.00001 -0.00008 -0.00003 -0.00016 0.00008 -0.00012 0.00004 0.00016 0.00001 0.00000 0.00003 -0.00006 -0.00004 0.00005 0.00002 -0.00004 0.00005 0.00001 -0.00001 0.00001 -0.00003 -0.00009 0.00015 -0.00008 -0.00003 -0.00004 0.00004 0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00017 -0.00009 0.00002 -0.00004 0.00000 0.00005 -0.00005 0.00002 0.00008 -0.00010 0.00005 -0.00008 0.00003 0.00012 0.00003 -0.00010 0.00003 0.00005 -0.00007 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00006 -0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00049 -0.00011 -0.00014 -0.00005 0.00006 0.00024 -0.00006 -0.00015 0.00003 -0.00027 -0.00009 0.00009 -0.00021 0.00011 0.00013 0.00012 0.00017 0.00019 0.00018 0.00023 0.00025 0.00024 0.00021 0.00021 0.00023 0.00013 0.00013 0.00015 0.00012 0.00012 0.00014 -0.00015 -0.00023 -0.00018 -0.00031 -0.00039 -0.00034 0.00013 0.00006 0.00010 -0.00020 -0.00072 -0.00006 -0.00058 -0.00028 -0.00080 -0.00052 -0.00068 -0.00064 -0.00069 -0.00085 -0.00081 -0.00054 -0.00070 -0.00067 -0.00014 -0.00012 -0.00012 -0.00013 -0.00010 -0.00010 -0.00005 -0.00002 -0.00003 0.00191 0.00204 0.00207 0.00191 0.00204 0.00207 0.00182 0.00195 0.00198 -0.00252 -0.00318 -0.00254 -0.00321 -0.00253 -0.00320 0.00012 0.00012 0.00012 0.00018 0.00018 0.00018 0.00010 0.00010 0.00010 -0.00032 -0.00027 -0.00029 -0.00029 -0.00024 -0.00026 -0.00017 -0.00012 -0.00014 -0.00002 -0.00005 -0.00002 -0.00001 -0.00004 -0.00001 0.00003 -0.00001 0.00003 0.00003 -0.00023 0.00053 0.00027 0.00028 0.00019 -0.00021 -0.00029 0.00024 0.00051 0.00017 0.00043 0.00020 0.00046 -0.00018 -0.00003 -0.00043 -0.00029 0.00013 0.00004 0.00021 0.00012 0.00000 0.00006 -0.00014 -0.00008 -0.00002 0.00006 -0.00008 0.00001 -0.00061 -0.00054 -0.00054 -0.00054 -0.00048 -0.00048 0.00006 0.00004 0.00005 -0.00001 -0.00003 -0.00002 -0.00003 -0.00004 -0.00004 -0.00006 -0.00005 -0.00006 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 2.65956 1.88137 2.36780 2.67753 1.86993 2.99141 2.99437 2.92889 2.09609 2.96407 2.93788 2.94722 2.93594 2.96026 2.90374 2.91535 2.09473 2.09238 2.90809 2.09252 2.08492 2.91342 2.08932 2.09484 2.08903 2.09255 2.68539 2.68345 2.87210 2.09202 2.09917 2.08295 2.08727 2.08604 2.67944 2.08515 2.08971 2.08483 2.66300 2.07653 2.66737 2.07618 2.68706 2.88991 2.93465 2.93499 2.09675 2.08436 2.09074 2.08892 2.08901 2.09085 2.08435 1.89442 1.92143 1.97827 1.93061 1.87469 1.96009 1.85636 1.85589 1.92313 1.93779 1.91476 1.87535 1.91937 1.89288 1.94940 1.94761 1.94918 1.90403 1.90892 1.79853 1.98560 1.89846 1.89826 1.90583 1.92003 1.85072 1.91261 1.93880 1.92932 1.91726 1.89371 1.87128 1.97400 1.90634 1.88046 1.92177 1.90623 1.87186 1.93718 1.93922 1.90769 1.91298 1.90836 1.85651 2.15607 2.07838 2.04821 1.94664 1.92592 1.89761 1.91468 1.92187 1.85487 1.96031 1.92896 1.94322 1.88938 1.85645 1.88208 2.11456 2.08319 2.08528 1.94439 1.92287 1.92880 1.88882 1.90535 1.87170 2.10225 1.95599 2.22181 2.13270 2.08765 2.06283 2.16408 2.06321 2.05588 2.02083 2.10562 2.15667 2.10956 2.05651 2.11711 1.95776 1.95694 1.85669 1.93880 1.87388 1.87384 1.92942 1.92235 1.93892 1.89237 1.89120 1.88832 1.93905 1.92272 1.92929 1.88826 1.89116 1.89209 -0.01890 -3.08147 0.00429 -3.13935 -0.86346 -2.93904 1.25215 1.35591 -0.71967 -2.81167 -2.90877 1.29883 -0.79317 0.87017 3.00667 -1.27381 -1.33365 0.80285 2.80555 2.92618 -1.22051 0.78220 1.14453 -0.97718 -3.05232 -2.90930 1.25218 -0.82297 -0.88567 -3.00738 1.20066 0.92336 -1.20503 3.06989 3.03669 0.90830 -1.09996 -1.18949 2.96531 0.95704 0.16266 -3.01485 -1.94143 1.16425 2.26764 -0.90987 -1.12184 0.99016 3.08147 0.99603 3.10803 -1.08385 3.04214 -1.12904 0.96227 -0.91373 -3.06048 1.19485 -3.07499 1.06145 -0.96640 1.25303 -0.89371 -2.92157 0.84301 2.93951 -1.27840 3.00533 -1.18135 0.88392 -1.25084 0.84566 2.91093 -0.88237 2.34488 -3.04926 0.17799 1.21040 -1.84553 -0.97576 1.15763 -3.08203 1.14854 -3.00126 -0.95773 -3.11033 -0.97694 1.06658 -0.95366 -3.08649 1.16883 1.18095 -0.95187 -2.97974 -3.06172 1.08864 -0.93923 0.96226 -1.18631 3.06813 3.10043 0.95186 -1.07688 -1.13164 3.00297 0.97423 0.00502 3.12788 -3.10123 0.02162 -3.12685 0.01000 -0.01896 3.11788 0.39134 -2.73150 2.53062 -0.59222 -1.71703 1.44332 -0.00781 3.14123 3.11537 -0.01878 3.14101 0.00154 0.00410 -3.13537 -0.00954 -3.13956 3.12464 -0.00539 -3.12695 0.01258 0.00270 -3.14095 -2.06104 2.02642 -0.01706 1.09306 -1.10267 3.13703 -1.11448 3.07776 0.98579 1.09111 -0.99984 -3.09181 3.13504 1.04410 -1.04787 -0.99050 -3.08273 1.10970 3.08665 0.99442 -1.09633 1.04268 -1.04955 -3.14030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000015 0.006753 0.001083 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.175047e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 15 17 17 18 18 19 19 21 21 21 22 22 22 23 23 23 16 43 16 20 45 5 6 8 24 7 11 13 9 15 16 10 25 26 12 27 28 10 29 30 31 32 14 17 14 33 34 35 36 37 18 38 39 40 20 41 19 42 20 21 22 23 44 46 47 48 49 50 51 1.4074 0.9956 1.253 1.4169 0.9895 1.583 1.5847 1.55 1.1092 1.5685 1.5545 1.5596 1.5537 1.5665 1.5366 1.5427 1.1085 1.1073 1.5389 1.1073 1.1033 1.5417 1.1056 1.1085 1.1055 1.1073 1.421 1.42 1.5199 1.107 1.1108 1.1022 1.1046 1.1039 1.4179 1.1034 1.1058 1.1033 1.4092 1.0989 1.4115 1.0987 1.422 1.5293 1.553 1.5531 1.1095 1.103 1.1064 1.1054 1.1055 1.1064 1.103 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 16 20 5 5 5 6 6 8 4 4 4 7 7 11 4 4 4 9 9 15 5 5 5 10 10 25 4 4 4 12 12 27 6 6 6 10 10 29 7 7 7 9 9 31 5 5 14 8 8 8 14 14 33 5 5 5 35 35 36 11 11 12 6 6 6 38 38 39 1 1 2 11 11 20 14 14 19 18 18 20 3 3 17 19 19 19 22 22 23 21 21 21 46 46 47 21 21 21 49 49 50 1 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 43 45 6 8 24 8 24 24 7 11 13 11 13 13 9 15 16 15 16 16 10 25 26 25 26 26 12 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 14 17 17 14 33 34 33 34 34 35 36 37 36 37 37 12 18 18 38 39 40 39 40 40 2 6 6 20 41 41 19 42 42 20 21 21 17 19 19 22 23 44 23 44 44 46 47 48 47 48 48 49 50 51 50 51 51 108.5469 110.0864 113.3455 110.6116 107.4093 112.3174 106.3562 106.335 110.1893 111.0309 109.721 107.4547 109.9692 108.4315 111.6926 111.5915 111.6732 109.0906 109.3773 103.0513 113.7606 108.7745 108.762 109.1957 110.0139 106.0404 109.5933 111.0805 110.5489 109.8486 108.4925 107.2159 113.1021 109.2237 107.7459 110.1115 109.2162 107.2485 110.9948 111.106 109.3016 109.6061 109.34 106.3718 123.5384 119.0737 117.3585 111.536 110.3493 108.7223 109.7036 110.114 106.275 112.3191 110.523 111.3287 108.2584 106.3656 107.8375 121.1554 119.3552 119.4811 111.4045 110.168 110.5175 108.2183 109.1733 107.2389 120.4431 112.0684 127.306 122.1929 119.6107 118.1959 123.9933 118.2126 117.7929 115.7852 120.6427 123.5685 120.8686 117.8302 121.3011 112.1719 112.1266 106.3773 111.0866 107.3635 107.3641 110.5471 110.1429 111.0919 108.4241 108.3586 108.1927 111.1 110.1634 110.5399 108.1896 108.3547 108.4088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-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 43 43 45 45 6 6 6 8 8 8 24 24 24 5 5 5 8 8 8 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 11 11 11 13 13 13 4 4 7 7 13 13 4 4 4 7 7 7 11 11 11 4 4 4 15 15 15 16 16 16 4 4 4 9 9 9 16 16 16 4 4 9 9 15 15 5 5 5 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 5 5 17 17 5 5 14 14 8 8 33 33 34 34 11 11 12 12 11 11 41 41 14 14 42 42 18 18 21 21 18 18 18 20 20 20 19 19 19 23 23 23 44 44 44 19 19 19 22 22 22 44 44 1 1 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 5 5 5 5 5 5 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 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 16 16 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 17 17 17 17 14 14 14 14 14 14 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 2 6 17 19 7 11 13 7 11 13 7 11 13 9 15 16 9 15 16 9 15 16 12 27 28 12 27 28 12 27 28 10 25 26 10 25 26 10 25 26 14 17 14 17 14 17 35 36 37 35 36 37 35 36 37 10 29 30 10 29 30 10 29 30 38 39 40 38 39 40 38 39 40 1 2 1 2 1 2 9 31 32 9 31 32 9 31 32 14 33 34 14 33 34 14 33 34 7 31 32 7 31 32 7 31 32 12 18 12 18 20 41 20 41 11 18 11 18 11 18 19 42 19 42 3 19 3 19 20 21 20 21 3 17 3 17 22 23 44 22 23 44 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 -1.1114 -176.5491 0.2537 -179.8686 -49.4759 -168.4083 71.7462 77.6965 -41.2359 -161.0815 -166.6554 74.4123 -45.4333 49.8511 172.2618 -72.991 -76.4221 45.9886 160.7358 167.6449 -69.9444 44.8028 65.5645 -56.0004 -174.8986 -166.6981 71.7369 -47.1613 -50.7522 -172.3172 68.7846 52.9136 -69.0299 175.9022 174.0075 52.0639 -63.0039 -68.1602 169.8962 54.8284 9.3316 -172.6967 -111.232 66.7398 129.9424 -52.0859 -64.2467 56.7709 176.592 57.1078 178.1254 -62.0535 174.3332 -64.6492 55.1719 -52.3449 -175.3458 68.4669 -176.1769 60.8223 -55.365 71.7963 -51.2045 -167.3918 48.1917 168.3047 -73.3651 172.0834 -67.8036 50.5266 -71.7722 48.3408 166.671 -50.4116 134.5343 -174.5643 10.3816 69.496 -105.5581 -55.9139 66.3204 -176.5944 65.7962 -171.9694 -54.8843 -178.2148 -55.9804 61.1047 -54.6222 -176.8273 66.9856 67.6803 -54.5248 -170.7118 -175.4136 62.3813 -53.8057 55.1341 -67.9681 175.7919 177.6417 54.5394 -61.7005 -64.8399 172.0578 55.8179 0.2861 179.2276 -177.7179 1.2236 -179.1708 0.5617 -1.0743 178.6582 22.4079 -156.5323 144.984 -33.9562 -98.3899 82.6699 -0.4371 179.9813 178.5223 -1.0592 179.9591 0.0856 0.2229 -179.6505 -0.5466 -179.8871 179.0366 -0.304 -179.1598 0.7173 0.1592 -179.9636 -118.0539 116.1366 -0.9468 62.6587 -63.1508 179.7658 -63.8584 176.3404 56.4787 62.5162 -57.2851 -177.1468 179.6264 59.8251 -60.0366 -56.7481 -176.6247 63.5846 176.8523 56.9758 -62.815 59.7425 -60.134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 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-0.01654 -0.00369 -0.00206 -0.01671 0.06200 0.00620 0.03004 -0.00814 -0.05281 -0.05233 -0.05107 0.00813 -0.06862 0.02927 -0.01088 0.02641 -0.02642 0.00728 -0.00125 0.02771 0.02238 -0.02428 -0.12054 0.00841 -0.00412 0.00032 0.00117 0.01781 0.00057 0.03321 -0.03064 0.06746 0.00621 0.03716 -0.05494 0.11446 -0.09852 0.08953 0.04669 -0.15463 -0.17461 -0.01519 -0.27045 0.12039 -0.39416 0.47927 0.01356 0.21494 0.00949 0.11623 0.21536 -0.16039 -0.06760 0.19324 -0.19699 0.20085 -0.33047 -0.11465 -0.24309 0.07480 0.24915 0.54001 -0.30528 1.65668 -0.37734 0.33060 -0.28279 0.59606 -0.19633 -0.13092 -0.13316 -0.26428 0.58865 0.37961 -0.26194 -0.38498 -0.27290 0.55016 0.21822 -0.06618 0.14146 -0.31129 0.18083 -0.17805 0.26354 0.22299 -0.06890 0.13418 -0.29060 -0.03297 0.23136 -0.25383 -0.12068 0.02296 -0.04477 0.11315 0.26848 0.09666 -0.06174 -0.13882 0.06161 0.16321 -0.12851 0.00363 -0.11951 -0.10903 -0.19482 -0.13301 -0.12642 0.14290 -0.26552 -0.04750 0.01765 -0.41806 0.25958 0.40843 0.44754 0.07027 0.01630 -0.07010 -0.17038 0.29949 0.35347 0.25379 -0.15960 -0.20067 -0.03122 -0.04444 -0.22884 0.12433 0.38533 0.25515 -0.04360 0.15908 0.01202 0.04253 0.12709 0.28361 0.01299 -0.03589 0.10435 -0.17915 0.14715 -0.00374 -0.07892 0.13873 0.03192 -0.00278 0.31073 0.17739 0.24652 -0.05549 0.08468 0.11564 0.13553 -0.60270 -0.10559 0.52712 -0.16530 -0.12449 -1.12432 -0.32591 0.19139 -0.13784 0.10417 0.00421 -0.24127 0.41954 -0.31098 -0.47956 0.56622 -0.10542 0.74795 0.24244 0.67654 -0.55317 0.07807 0.54739 -0.44214 -1.67144 0.27900 0.00704 -0.02938 -0.38969 0.33162 0.45406 0.94964 -0.39853 -0.54405 0.57692 -0.26277 -0.27952 0.34771 -0.08246 -0.17835 0.05235 -0.44247 0.83792 0.03485 -0.12054 0.01036 0.00436 0.00294 0.34359 0.06427 -0.02272 0.00201 0.01432 -0.02989 -0.07132 0.03775 0.04122 -0.02645 -0.13070 0.02506 -0.00205 -0.01069 0.05540 0.04020 0.00192 -0.00542 0.01587 0.02465 -0.02388 -0.00005 0.00076 0.01895 -0.00033 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.6934 -0.3399 -0.1857 0.7942 -151.5326 -131.0528 -135.5078 -8.1629 -1.7611 -2.4542 -12.1682 8.3116 3.8566 -8.1629 -1.7611 -2.4542 15.1883 21.6309 -27.2360 -31.9701 -45.9203 -11.5605 43.3103 6.7078 -0.8526 0.8610 -9494.5378 -1392.6221 -908.7938 -130.1217 -94.6784 -115.6843 19.2914 -149.4455 13.8664 -1794.9443 -1608.7722 -422.0687 2.9851 11.6619 21.6185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:22,23,13,15,10,12,8,7,9,18,17,21,14,19,11,20,4,16,5,6,3,1,2/E:(1,2)/CRV:10.3,11.3,13.3,14.3,15.3,16.3,18.3,23.1/rA:51OO1OCCCCCCCC3CCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7s9;s5;s8;s5;s11s12;s6;s1s2s6;s11;s14;s18;s3s17s19;s19;s21;s21;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;s17;s18;s1;s21;s3;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6208077 0.1312286 0.1248276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 277 277 277 277 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F 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= 18915 NPrTT= 94962 LenC2= 16496 LenP2D= 51906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.87D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 275 276 276 277 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1002.72552686366 -1002.84189988440 -0.116373020741 -1003.19777084810 -0.355870963701 -1003.03586990859 0.161900939511 -1003.27686729020 -0.240997381611 -1003.28609064092 -0.009223350720 -1003.28683106372 -0.000740422799 -1003.28701620028 -0.000185136556 -1003.28702084891 -0.000004648632 -1003.28699476776 0.000026081155 -1003.28699498651 -0.000000218758 -1003.28699522397 -0.000000237456 -1003.28699553825 -0.000000314277 -1003.28699557312 -0.000000034877 -1003.28699557583 -0.000000002703 -1003.28699557596 -0.000000000137 -1003.28699557593 0.000000000035 -1003.28699557594 -0.000000000006 -1003.28699558 18 9.991594024143e+02 -6.499269815439e+03 2.416045486576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.72800211e-01 -1.33709524e-01 -7.30581437e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009339309 -0.020846855 -0.019771652 0.038743421 0.056269724 0.016407950 -0.015866012 0.020574555 -0.002547279 -0.004066642 -0.007080627 -0.004882005 -0.002457438 -0.000740746 -0.002339595 0.007494867 0.008693202 -0.001013480 -0.001153802 0.002845368 0.005908373 0.002141946 -0.006167097 0.001913625 0.005794092 0.000962737 0.004109672 0.003899113 0.010226824 0.002928350 0.006341442 0.001459497 -0.001888055 0.004380274 -0.009387843 0.001758628 0.002050033 0.007995064 -0.003038471 -0.001702371 -0.009214928 0.001186847 0.001796723 -0.010151515 -0.003153157 -0.025263625 -0.039809237 -0.006062539 -0.001825106 -0.005673901 0.000499720 0.003050093 0.001047638 0.000304893 -0.003959157 -0.005548409 -0.000242540 0.004608277 -0.004204502 0.001252946 -0.001483629 -0.004732640 0.000493469 -0.002672737 0.004414306 -0.005347654 -0.003139796 0.005391090 0.004108402 -0.000183146 0.000988247 0.008461913 0.000203214 0.000245910 0.000112517 -0.001012385 0.000296810 -0.001123638 -0.001437456 -0.000628477 -0.000372302 -0.003436517 0.000794617 -0.001693177 -0.000885888 -0.000827061 -0.001674838 -0.001218742 -0.000818018 -0.000198046 -0.000181951 -0.002565220 0.002963190 -0.000399621 -0.000347520 0.000865959 -0.001058941 0.001109614 -0.000684843 0.002835348 -0.000463850 0.000462841 0.003317848 0.001500023 -0.000847785 -0.000334560 -0.003278457 -0.003764082 -0.002525106 0.002936336 0.000130835 -0.000902837 -0.001393271 -0.003061720 0.005366590 0.003367194 0.000973403 0.000563229 -0.000354625 0.004368971 -0.000349650 0.006357847 0.000300929 -0.001702778 -0.003872047 0.000582934 0.001832086 0.003119284 0.003481017 0.003226863 0.006800483 -0.000491308 0.000783711 0.000937293 -0.000039263 0.000138711 0.001791492 0.000757288 -0.008040037 -0.002989269 0.000345768 0.003105491 -0.004350694 -0.005319595 0.002628673 -0.003258900 0.006327140 -0.008024071 -0.003052276 -0.000441491 0.000321267 0.001632832 -0.001009066 0.056269724 0.008351205 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1003.30094139619 -1003.30101250742 -0.000071111225 -1003.30101297408 -0.000000466666 -1003.30101294551 0.000000028569 -1003.30101313112 -0.000000185601 -1003.30101314179 -0.000000010671 -1003.30101314220 -0.000000000412 -1003.30101314228 -0.000000000077 -1003.30101314230 -0.000000000026 -1003.30101314 9 9.981371526591e+02 -6.437810781169e+03 2.385901150664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809397 -18.786420 -18.765790 -10.034705 -9.956757 -9.932825 -9.918134 -9.905843 -9.905547 -9.901564 -9.899353 -9.898451 -9.897511 -9.894795 -9.894139 -9.892366 -9.891946 -9.891044 -9.888264 -9.885711 -9.879711 -9.867018 -9.866836 -1.016077 -0.961980 -0.934148 -0.789645 -0.766323 -0.731131 -0.716486 -0.702124 -0.683044 -0.653705 -0.647664 -0.613459 -0.609226 -0.597820 -0.597690 -0.566161 -0.552802 -0.545148 -0.524155 -0.508005 -0.491809 -0.482871 -0.465393 -0.443523 -0.423656 -0.418451 -0.414451 -0.411018 -0.407222 -0.392736 -0.384483 -0.382095 -0.377299 -0.374435 -0.366630 -0.359749 -0.356820 -0.354197 -0.350434 -0.342053 -0.338197 -0.334164 -0.331587 -0.329358 -0.316007 -0.315323 -0.314336 -0.307518 -0.304776 -0.300519 -0.297143 -0.284816 -0.283280 -0.278259 -0.276562 -0.267181 -0.265774 -0.264633 -0.252083 -0.249392 -0.227720 -0.207741 -0.182556 -0.052406 -0.030520 -0.016197 0.033492 0.034054 0.074996 0.082654 0.086422 0.095082 0.096614 0.102864 0.106113 0.112760 0.116302 0.120669 0.128898 0.130787 0.132517 0.133360 0.135918 0.136764 0.146104 0.149233 0.152814 0.156486 0.161894 0.162942 0.170092 0.173050 0.174808 0.178843 0.185111 0.191928 0.196448 0.197810 0.201907 0.202979 0.204699 0.206798 0.208849 0.216195 0.221244 0.228639 0.231272 0.232940 0.237255 0.242872 0.248441 0.251902 0.256799 0.259850 0.266048 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1.303165 1.342494 1.350533 1.384871 1.391466 1.420814 1.439578 1.463248 1.473889 1.531245 1.582794 1.687016 1.756357 1.777918 22.347565 22.447604 22.545352 22.569869 22.591561 22.609653 22.626474 22.638643 22.644504 22.654527 22.666374 22.681845 22.695097 22.701735 22.717727 22.735162 22.755746 22.766874 22.796071 22.834974 41.486953 41.535645 41.569630 29.115693 29.116860 29.116491 15.956061 15.954958 15.958245 15.959003 15.953827 15.957802 15.954084 15.953584 15.958938 15.952385 15.955805 15.956288 15.953133 15.956959 15.956392 15.956910 15.957287 15.955291 15.956948 15.957008 2.500006 2.573289 2.855787 1.376233 1.444112 1.439344 1.380605 1.420251 1.436730 1.644714 1.556509 1.396740 1.419582 1.348474 1.668004 1.509436 1.504275 1.455625 1.344238 1.603288 1.543624 1.497887 1.320986 1.082206 1.143486 1.818901 1.617199 1.488273 1.064992 1.333851 1.161872 1.107124 1.175299 1.186095 1.143523 1.138499 1.406148 1.171085 1.587879 1.219078 1.174253 1.248598 1.422714 1.414775 1.217841 1.284689 1.747835 1.373050 1.408266 1.237566 1.344113 1.239297 1.369578 1.576383 1.871103 1.407244 1.527533 1.427009 1.536330 1.465738 2.343318 1.267542 1.608599 2.300120 1.426906 1.637979 1.516154 1.458745 1.178247 1.307990 1.267206 1.239260 1.485251 1.452068 1.189194 1.098958 1.108566 1.253886 1.176932 1.374211 1.364327 1.116745 1.325436 1.312025 1.341993 1.318642 1.293371 1.163710 1.038663 1.388653 1.234553 1.510342 1.314819 1.295998 1.275039 1.235337 1.157519 1.252341 1.178554 1.526452 1.380312 1.328003 1.235550 1.564498 1.607839 1.453317 1.258487 1.281800 1.475305 1.499183 1.273360 1.472107 1.394969 1.738847 1.728748 1.353228 1.496267 1.502506 1.510054 1.684357 1.605700 1.637604 1.548139 1.673852 1.588741 1.622132 1.526173 1.964637 1.611489 2.063181 1.901804 1.885121 1.714051 1.956225 1.625153 1.966774 2.285438 2.166446 2.175895 2.274854 1.955835 2.128691 1.958767 2.106449 2.125632 2.262995 2.135186 2.104997 2.136808 2.174588 2.272103 2.332275 2.729962 2.247786 1.923383 1.962535 1.960975 1.937302 2.004309 1.929113 2.032927 2.082768 2.034054 1.876348 2.212050 2.222764 2.335510 1.980307 2.879744 2.216702 1.985608 3.128360 2.221100 2.274209 2.132022 2.465715 2.336031 2.341192 2.584728 2.413343 2.395628 2.283012 2.458622 2.568759 2.704952 2.696721 2.729725 2.649398 2.765268 2.855939 2.828723 2.937117 2.702804 2.781737 2.876462 3.151742 2.989570 2.960759 2.935128 2.963494 2.992581 2.805840 2.847713 3.057572 2.783931 2.717751 2.867063 2.750488 2.811433 2.641768 2.708978 2.695972 2.606675 3.010098 2.720010 2.897690 2.744459 2.741772 2.826565 2.773859 2.826189 2.799459 2.813788 2.573778 3.005799 3.074294 2.960643 2.862253 2.807638 2.891158 2.878926 3.026952 3.071291 3.056473 3.089431 3.300849 3.310634 4.819009 5.078817 5.259030 57.410630 57.401257 57.417518 57.415369 57.409130 57.401858 57.407222 57.400087 57.397479 57.406349 57.403757 57.401587 57.375425 57.380911 57.387117 57.397651 57.401540 57.402080 57.403704 57.388899 105.851509 105.845143 105.838924 9.981371526591D+02 PT6611.500S 2018-01-18T22:30:10.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13228 0.85943 0.94533 0.88695 1.24704 1.22920 0.99553 0.48467 0.44838 0.20739 1.13243 0.85922 0.97059 0.83553 1.04288 1.06497 1.31101 0.30467 0.23619 0.43349 1.13225 0.85948 0.94283 0.89753 1.17336 0.98898 1.31431 0.40314 0.20429 0.53061 1.17432 0.81394 0.71268 0.67313 0.83840 0.86694 0.91124 0.00170 0.05682 0.14192 1.17431 0.81375 0.71627 0.59583 0.86117 0.86634 0.86438 -0.01398 -0.05031 -0.06220 1.17431 0.81382 0.72388 0.54184 0.87444 0.86867 0.85693 -0.03117 -0.08444 -0.03266 1.17428 0.81409 0.72069 0.65504 0.88332 0.90735 0.87381 0.10560 0.22383 0.13025 1.17423 0.81410 0.71608 0.67042 0.88372 0.89660 0.89663 0.12733 0.18553 0.16884 1.17426 0.81415 0.71908 0.65993 0.91809 0.88465 0.86899 0.19378 0.10311 0.14696 1.17424 0.81418 0.71860 0.64462 0.86465 0.88452 0.92541 0.06624 0.14089 0.22554 1.17435 0.81368 0.74878 0.43706 0.90484 0.92005 0.77754 -0.14711 -0.23110 0.20514 1.17422 0.81411 0.71982 0.66862 0.88168 0.89462 0.91363 0.14699 0.17253 0.23217 1.17419 0.81414 0.72138 0.74053 0.93239 0.90653 0.89451 0.20692 0.23577 0.19765 1.17429 0.81374 0.74757 0.42181 0.92304 0.90610 0.79063 -0.14522 -0.15062 0.20370 1.17420 0.81420 0.72288 0.73614 0.91091 0.87508 0.94095 0.21801 0.16421 0.24691 1.17464 0.81363 0.80792 0.25490 0.76917 0.83178 0.84306 0.17582 0.13892 0.12757 1.17422 0.81391 0.73746 0.56185 0.91578 0.93136 0.82626 0.13455 0.25133 0.29726 1.17433 0.81384 0.74623 0.59110 0.93047 0.93211 0.77607 0.22471 0.24583 0.26797 1.17432 0.81383 0.75148 0.40329 0.92280 0.90442 0.78776 -0.12710 -0.26503 0.20948 1.17437 0.81369 0.76567 0.36119 0.88453 0.84897 0.82693 0.01824 -0.02262 0.19531 1.17429 0.81407 0.72215 0.60331 0.85577 0.90738 0.86751 0.06964 0.15459 0.03272 1.17422 0.81430 0.72545 0.69211 0.91064 0.93692 0.87508 0.21342 0.24182 0.15591 1.17422 0.81429 0.72542 0.69208 0.90683 0.92948 0.88634 0.20714 0.22744 0.17620 0.50944 0.22905 0.51538 0.26195 0.51720 0.26893 0.51565 0.25759 0.51723 0.27385 0.51188 0.26619 0.51509 0.27447 0.51175 0.25254 0.51482 0.28215 0.51414 0.26274 0.51199 0.26540 0.51827 0.23550 0.51420 0.24719 0.51892 0.25308 0.51098 0.24097 0.51389 0.25832 0.51489 0.25804 0.52016 0.26063 0.52059 0.22931 0.47254 0.15142 0.51470 0.27976 0.48507 0.16339 0.50926 0.23386 0.51672 0.27318 0.51593 0.26506 0.51599 0.26536 0.51673 0.27349 0.50921 0.23359 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.436212 -0.190968 -0.446774 -0.191086 0.234447 0.294380 -0.488269 -0.533484 -0.482990 -0.458888 0.396759 -0.618389 -0.824006 0.314946 -0.803491 0.062595 -0.643987 -0.702660 0.424747 0.133724 -0.201446 -0.739862 -0.739455 0.261514 0.222671 0.213876 0.226762 0.208919 0.221924 0.210448 0.235709 0.203026 0.223124 0.222610 0.246231 0.238612 0.228003 0.248048 0.227790 0.227067 0.219204 0.250103 0.376039 0.205538 0.351540 0.256876 0.210097 0.219008 0.218647 0.209786 0.257198 0.00000 -9.93282 -9.91813 -9.90584 -9.90555 -9.90156 -9.89935 -9.89845 -9.89751 -9.89480 -9.89414 -9.89237 -9.89195 -9.89104 -9.88826 -9.88571 -9.87971 -9.86702 -9.86684 -1.01608 -0.96198 -0.93415 -0.78964 -0.76632 -0.73113 -0.71649 -0.70212 -0.68304 -0.65371 -0.64766 -0.61346 -0.60923 -0.59782 -0.59769 -0.56616 -0.55280 -0.54515 -0.52416 -0.50800 -0.49181 -0.48287 -0.46539 -0.44352 -0.42366 -0.41845 -0.41445 -0.41102 -0.40722 -0.39274 -0.38448 -0.38209 -0.37730 -0.37443 -0.36663 -0.35975 -0.35682 -0.35420 -0.35043 -0.34205 -0.33820 -0.33416 -0.33159 -0.32936 -0.31601 -0.31532 -0.31434 -0.30752 -0.30478 -0.30052 -0.29714 -0.28482 -0.28328 -0.27826 -0.27656 -0.26718 -0.26577 -0.26463 -0.25208 -0.24939 -0.22772 -0.20774 -0.18256 -0.05241 -0.03052 -0.01620 0.03349 0.03405 0.07500 0.08265 0.08642 0.09508 0.09661 0.10286 0.10611 0.11276 0.11630 0.12067 0.12890 0.13079 0.13252 0.13336 0.13592 0.13676 0.14610 0.14923 0.15281 0.15649 0.16189 0.16294 0.17009 0.17305 0.17481 0.17884 0.18511 0.19193 0.19645 0.19781 0.20191 0.20298 0.20470 0.20680 0.20885 0.21619 0.22124 0.22864 0.23127 0.23294 0.23725 0.24287 0.24844 0.25190 0.25680 0.25985 0.26605 0.27731 0.28196 0.28474 0.29167 0.29540 0.30116 0.31097 0.31245 0.31812 0.32316 0.32782 0.33999 0.34381 0.34667 0.35740 0.37029 0.37197 0.37379 0.37835 0.38822 0.39110 0.39764 0.40635 0.41147 0.41381 0.41724 0.42671 0.43396 0.43923 0.44158 0.44499 0.44909 0.45430 0.46612 0.47019 0.48096 0.48664 0.49164 0.49890 0.51038 0.51678 0.52949 0.53844 0.54203 0.54895 0.55129 0.56641 0.57289 0.58624 0.59917 0.60026 0.61248 0.61377 0.62506 0.63193 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13236 0.85935 0.95131 0.89996 1.23017 1.21712 0.99755 0.46631 0.44895 0.22324 1.13252 0.85914 0.97455 0.85597 1.03824 1.04129 1.30013 0.30888 0.26598 0.44423 1.13230 0.85944 0.94585 0.90690 1.15720 0.97777 1.31870 0.40552 0.20832 0.53741 1.17435 0.81394 0.71317 0.67824 0.82779 0.86109 0.91386 0.01273 0.05242 0.10811 1.17438 0.81377 0.71430 0.62462 0.84821 0.85813 0.85725 -0.01193 -0.02732 -0.03954 1.17437 0.81383 0.72312 0.55729 0.86250 0.86131 0.85012 -0.00945 -0.07131 -0.02232 1.17431 0.81410 0.72078 0.66090 0.87829 0.90267 0.87091 0.10523 0.21255 0.13381 1.17425 0.81412 0.71679 0.67193 0.88031 0.89331 0.89616 0.11472 0.19330 0.18410 1.17428 0.81415 0.71995 0.66044 0.92076 0.87842 0.86266 0.18540 0.09894 0.14507 1.17426 0.81419 0.71943 0.64739 0.85926 0.88217 0.92481 0.06738 0.14299 0.21921 1.17439 0.81372 0.74741 0.47294 0.89587 0.91256 0.77065 -0.14172 -0.25481 0.20964 1.17424 0.81412 0.71983 0.67572 0.87779 0.89007 0.91215 0.15045 0.17474 0.22322 1.17424 0.81418 0.72191 0.73993 0.92539 0.89891 0.88675 0.21339 0.22017 0.19543 1.17434 0.81378 0.74677 0.44831 0.91495 0.89865 0.78323 -0.14663 -0.16145 0.20747 1.17425 0.81421 0.72341 0.74081 0.90522 0.86457 0.93402 0.22436 0.16360 0.23741 1.17473 0.81367 0.80729 0.29261 0.77483 0.79845 0.82904 0.17649 0.14512 0.12511 1.17426 0.81393 0.73745 0.57351 0.90757 0.92546 0.81940 0.11684 0.24422 0.29690 1.17436 0.81387 0.74579 0.60070 0.92270 0.92597 0.77271 0.21801 0.24465 0.27338 1.17436 0.81387 0.75111 0.42615 0.91525 0.89649 0.78170 -0.12706 -0.26627 0.21474 1.17443 0.81372 0.76287 0.40575 0.87630 0.83551 0.82079 0.03017 -0.02877 0.20422 1.17432 0.81407 0.72189 0.61203 0.84607 0.91052 0.85911 0.06657 0.15560 0.03952 1.17426 0.81432 0.72477 0.69919 0.89979 0.93130 0.87061 0.20335 0.23897 0.16062 1.17426 0.81432 0.72479 0.69898 0.89736 0.92761 0.87649 0.19973 0.23184 0.17101 0.51452 0.23901 0.51483 0.26643 0.51661 0.27674 0.51524 0.25765 0.51836 0.25681 0.51216 0.26278 0.51444 0.28523 0.51381 0.24809 0.51424 0.28533 0.51438 0.26022 0.51176 0.26880 0.51677 0.23456 0.51049 0.25874 0.51473 0.27316 0.50968 0.24774 0.51064 0.26077 0.51179 0.26079 0.51599 0.27579 0.51726 0.24230 0.47316 0.14973 0.51923 0.27799 0.48556 0.16508 0.50837 0.24162 0.51156 0.28402 0.51144 0.27310 0.51147 0.27363 0.51153 0.28412 0.50840 0.24165 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.426321 -0.220940 -0.449404 -0.155701 0.188116 0.260533 -0.473559 -0.538985 -0.460085 -0.451103 0.399343 -0.612335 -0.790305 0.320571 -0.781867 0.062644 -0.609542 -0.692142 0.419670 0.105015 -0.199704 -0.717195 -0.716398 0.246464 0.218734 0.206651 0.227110 0.224833 0.225067 0.200322 0.238099 0.200436 0.225391 0.219437 0.248673 0.230773 0.212108 0.242582 0.228589 0.227428 0.208222 0.240442 0.377107 0.202782 0.349363 0.250015 0.204414 0.215461 0.214896 0.204346 0.249948 0.00000 2.75389890e-01 -2.52045474e-01 -1.84884019e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7000 -0.6406 -0.0470 0.9500 -152.6481 -130.8599 -136.1863 -7.5753 -2.0910 -1.8133 -12.7500 9.0382 3.7118 -7.5753 -2.0910 -1.8133 1.1389 22.2961 -23.0754 -30.4991 -55.4764 -13.8045 43.6476 4.9799 0.8852 -0.0962 -9923.6306 -1419.4497 -914.5749 -119.2582 -111.8671 -102.9348 8.1796 -142.0934 2.1121 -1870.2728 -1660.8955 -430.9179 3.7545 10.2653 23.3269 0 -1003.3010131 6.008E-9 1.908E-5 -9.4792983,6.7196942,2.7596041,-5.6320769,-1.5545768,-1.3481087 C01 [X(C20H28O3)] 0.2753899 -0.2520455 -0.0184884 @ 0.000001031 0.000000499 0.000035375 -0.000077159 -0.000016741 0.000038328 -0.000003178 -0.000012557 -0.000014303 0.000013149 -0.000015216 0.000010023 0.000015759 0.000006864 0.000008741 -0.000095283 0.000020230 0.000017711 0.000018683 -0.000022327 -0.000027478 0.000009514 0.000036261 0.000003601 -0.000009600 0.000017028 -0.000018336 -0.000006271 -0.000003136 0.000011088 -0.000044757 -0.000003063 0.000005114 -0.000000474 0.000021043 0.000003833 -0.000018101 0.000015704 -0.000014254 -0.000015219 0.000002636 -0.000002377 0.000042865 0.000016216 -0.000035849 0.000082988 -0.000028506 -0.000063737 -0.000026883 -0.000013861 0.000002486 0.000001867 0.000000361 0.000008593 0.000018681 0.000020381 0.000008240 -0.000002439 -0.000022164 0.000003296 -0.000002604 -0.000008928 -0.000019048 0.000003009 -0.000001607 0.000014611 0.000001792 0.000004415 0.000000700 -0.000005733 -0.000004032 0.000008269 -0.000006426 0.000000309 0.000005441 0.000014391 -0.000002518 0.000000482 -0.000005580 -0.000000918 0.000004439 0.000034183 0.000003111 0.000007275 -0.000002908 0.000010140 -0.000000269 -0.000000824 0.000001913 -0.000003856 0.000009611 0.000018786 -0.000014359 0.000000498 0.000008316 -0.000008537 0.000001533 -0.000002591 0.000003662 0.000008197 0.000001913 0.000007635 0.000039774 0.000007057 -0.000006015 0.000011543 0.000005642 0.000015143 0.000025696 -0.000023851 -0.000018539 0.000007299 -0.000000398 0.000011218 0.000001325 -0.000010697 0.000013323 -0.000020636 0.000005047 -0.000007993 -0.000018667 -0.000010489 0.000000414 0.000003032 0.000005276 0.000000788 0.000003728 -0.000010536 0.000024149 -0.000008160 -0.000021581 0.000002610 -0.000005300 0.000014452 -0.000005415 0.000001130 -0.000007332 -0.000008321 0.000009795 -0.000003033 -0.000001585 -0.000003995 0.000000467 0.000008930 -0.000005268 0.000004839 -0.000013611 0.000006922 0.000003255 0.000000041 -0.000002534 -0.000006076 -0.000001674 288.2121999999998 AuxInfo=1/0/N:22,23,13,15,10,12,8,7,9,18,17,21,14,19,11,20,4,16,5,6,3,1,2/E:(1,2)/CRV:10.3,11.3,13.3,14.3,15.3,16.3,18.3,23.1/rA:51OO1OCCCCCCCC3CCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7s9;s5;s8;s5;s11s12;s6;s1s2s6;s11;s14;s18;s3s17s19;s19;s21;s21;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;s17;s18;s1;s21;s3;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000241938 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H28O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:22,23,13,15,10,12,8,7,9,18,17,21,14,19,11,20,4,16,5,6,3,1,2/E:(1,2)/CRV:10.3,11.3,13.3,14.3,15.3,16.3,18.3,23.1/rA:51OO1OCCCCCCCC3CCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7s9;s5;s8;s5;s11s12;s6;s1s2s6;s11;s14;s18;s3s17s19;s19;s21;s21;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;s17;s18;s1;s21;s3;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2047.inp" -scrdir="/scratch/" chk=000241938-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 000241938 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000642 0.000096 0.068168 0.024236 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.776388e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2050.4714911891 286 664 286 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C20H28O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:22,23,13,15,10,12,8,7,9,18,17,21,14,19,11,20,4,16,5,6,3,1,2/E:(1,2)/CRV:10.3,11.3,13.3,14.3,15.3,16.3,18.3,23.1/rA:51OO1OCCCCCCCC3CCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7s9;s5;s8;s5;s11s12;s6;s1s2s6;s11;s14;s18;s3s17s19;s19;s21;s21;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;s17;s18;s1;s21;s3;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6208077 0.1312286 0.1248276 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= 18915 NPrTT= 94962 LenC2= 16496 LenP2D= 51906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.87D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 274 275 275 276 277 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1002.75881829697 -1002.83905443162 -0.080236134650 -1003.16522615425 -0.326171722626 -1001.71380041585 1.451425738400 -1003.12921973174 -1.415419315898 -1003.30027170576 -0.171051974018 -1003.30043083992 -0.000159134157 -1003.30101898633 -0.000588146412 -1003.30107151170 -0.000052525364 -1003.30107459189 -0.000003080196 -1003.30100052412 0.000074067769 -1003.30100088386 -0.000000359737 -1003.30100092092 -0.000000037059 -1003.30100130536 -0.000000384438 -1003.30100134994 -0.000000044585 -1003.30100135195 -0.000000002012 -1003.30100135212 -0.000000000171 -1003.30100135224 -0.000000000112 -1003.30100135214 0.000000000094 -1003.30100135 19 9.981372172968e+02 -6.437810715707e+03 2.385901005869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290121. IVT= 267952 IEndB= 267952 NGot= 939524096 MDV= 97053784 LenX= 97053784 LenY= 96971547 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= 41041 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854037003. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 3.63D+02 9.76D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.16D+02 2.36D+00. 153 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 2.64D-01 3.86D-02. 153 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 5.66D-05 4.71D-04. 77 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 8.30D-09 9.17D-06. 6 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 1.12D-12 8.09D-08. 2 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 1.06D-15 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 697 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.938 -1.011 209.981 -3.166 0.444 167.513 434.097 -8.472 418.349 -6.794 7.092 285.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6906.200S 2018-01-18T22:59:16.000+01:00 -18.80940 -18.78642 -18.76579 -10.03470 -9.95676 -9.93282 -9.91814 -9.90584 -9.90555 -9.90157 -9.89936 -9.89845 -9.89751 -9.89479 -9.89414 -9.89237 -9.89194 -9.89104 -9.88828 -9.88572 -9.87972 -9.86702 -9.86684 -1.01608 -0.96198 -0.93415 -0.78965 -0.76632 -0.73113 -0.71649 -0.70213 -0.68305 -0.65371 -0.64767 -0.61346 -0.60923 -0.59782 -0.59769 -0.56616 -0.55280 -0.54515 -0.52416 -0.50800 -0.49181 -0.48287 -0.46539 -0.44353 -0.42366 -0.41845 -0.41445 -0.41102 -0.40722 -0.39274 -0.38448 -0.38209 -0.37730 -0.37444 -0.36663 -0.35975 -0.35682 -0.35420 -0.35044 -0.34205 -0.33820 -0.33416 -0.33159 -0.32936 -0.31601 -0.31532 -0.31434 -0.30752 -0.30478 -0.30052 -0.29714 -0.28482 -0.28328 -0.27826 -0.27656 -0.26718 -0.26578 -0.26464 -0.25209 -0.24939 -0.22772 -0.20774 -0.18256 -0.05239 -0.03052 -0.01620 0.03349 0.03405 0.07500 0.08265 0.08643 0.09508 0.09661 0.10286 0.10611 0.11276 0.11631 0.12067 0.12890 0.13079 0.13252 0.13336 0.13592 0.13676 0.14610 0.14923 0.15282 0.15648 0.16189 0.16293 0.17009 0.17305 0.17480 0.17884 0.18511 0.19193 0.19645 0.19781 0.20190 0.20297 0.20469 0.20679 0.20885 0.21620 0.22124 0.22864 0.23127 0.23294 0.23725 0.24287 0.24843 0.25190 0.25679 0.25985 0.26605 0.27730 0.28196 0.28473 0.29166 0.29540 0.30116 0.31096 0.31245 0.31812 0.32315 0.32782 0.33999 0.34381 0.34667 0.35739 0.37029 0.37195 0.37380 0.37835 0.38821 0.39111 0.39765 0.40635 0.41146 0.41380 0.41722 0.42673 0.43396 0.43924 0.44158 0.44499 0.44908 0.45430 0.46612 0.47020 0.48096 0.48665 0.49164 0.49890 0.51041 0.51678 0.52949 0.53844 0.54204 0.54896 0.55128 0.56642 0.57289 0.58624 0.59915 0.60027 0.61248 0.61378 0.62507 0.63193 0.64289 0.65596 0.67365 0.68279 0.69506 0.71130 0.72819 0.73255 0.76652 0.78063 0.78668 0.80426 0.81950 0.83390 0.84532 0.85767 0.87783 0.88441 0.88933 0.90115 0.90899 0.92631 0.94465 0.95442 0.96243 0.97594 0.98846 0.99897 1.00287 1.02863 1.03634 1.04782 1.05338 1.05960 1.08073 1.08986 1.09720 1.11066 1.11886 1.12411 1.12966 1.15234 1.15684 1.16073 1.16539 1.17589 1.18273 1.18749 1.20826 1.21450 1.22981 1.23378 1.24693 1.25586 1.27266 1.28614 1.30317 1.34249 1.35053 1.38485 1.39145 1.42082 1.43958 1.46324 1.47388 1.53121 1.58279 1.68702 1.75636 1.77793 22.34756 22.44761 22.54535 22.56987 22.59156 22.60965 22.62647 22.63865 22.64451 22.65452 22.66638 22.68184 22.69509 22.70173 22.71773 22.73516 22.75574 22.76687 22.79607 22.83497 41.48695 41.53565 41.56963 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.426324 -0.220982 -0.449396 -0.155999 0.188190 0.260770 -0.473616 -0.538947 -0.459801 -0.451261 0.399198 -0.612425 -0.790289 0.320684 -0.781917 0.062639 -0.609437 -0.692169 0.419755 0.104999 -0.199775 -0.717132 -0.716425 0.246471 0.218742 0.206662 0.227111 0.224855 0.224994 0.200256 0.238129 0.200466 0.225399 0.219457 0.248648 0.230758 0.212102 0.242579 0.228594 0.227438 0.208197 0.240469 0.377111 0.202789 0.349358 0.249998 0.204406 0.215452 0.214901 0.204356 0.249966 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C C C C C C C C C C C -0.049213 -0.220982 -0.100038 0.090472 0.188190 0.260770 -0.048212 -0.086981 -0.034551 -0.012666 0.399198 -0.167570 -0.098782 0.320684 -0.083306 0.062639 -0.401240 -0.451700 0.419755 0.104999 0.003013 -0.047277 -0.047202 0.00000 2.76402130e-01 2.49267840e-01 3.40172835e-02 2.88937756e+02 -1.01079256e+00 2.09981352e+02 -3.16565698e+00 4.43970341e-01 1.67513245e+02 -16.9183 -5.7870 -0.0005 0.0005 0.0007 6.5066 36.9881 46.7319 72.9091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.6425 46.3041 72.9001 83.8589 96.3508 114.6980 124.3154 148.8407 161.5436 194.8328 196.0334 215.5916 221.9483 232.2857 236.4059 246.6377 263.1894 273.0380 281.8317 297.9440 299.0022 304.9109 321.4053 337.6508 344.9528 351.2601 382.5952 404.1004 424.9394 442.4711 458.2321 463.6256 474.0902 478.4695 508.0870 521.9316 574.7012 592.6923 593.4586 628.0741 666.6588 688.7698 693.9366 717.9462 728.1804 737.1888 749.2531 794.5116 824.1261 843.1170 852.1844 866.2000 881.6239 902.5094 907.0118 916.4342 924.2149 954.3651 956.6957 965.6184 979.6495 994.1376 1000.9992 1014.3542 1041.1469 1052.6743 1069.4182 1073.2876 1087.4712 1089.3448 1116.4327 1120.6892 1123.7843 1145.0532 1153.4133 1170.0089 1185.9484 1194.4116 1203.4811 1213.7473 1219.7425 1236.3193 1245.5650 1266.5790 1268.5415 1284.0960 1293.8809 1306.5015 1307.0179 1312.6187 1323.3863 1334.1550 1336.5322 1343.4765 1349.0189 1361.5863 1370.9735 1384.6543 1388.7301 1392.2644 1393.3904 1411.9022 1453.0318 1459.2081 1459.3925 1462.4691 1465.5700 1472.7160 1475.2328 1478.9549 1479.7518 1483.1128 1491.0140 1492.2596 1497.2552 1507.1127 1589.2511 1620.0703 1636.4090 2951.3582 2969.5186 2972.4335 2977.1539 2980.6772 2981.5226 2983.4714 2986.6442 2991.2317 2993.4543 2995.7659 3019.4728 3027.9552 3043.8162 3057.2781 3063.3053 3066.2786 3070.7928 3078.1197 3079.4262 3093.6983 3095.1144 3095.4302 3099.9939 3100.4367 3102.9795 3511.1055 3571.0373 4.1710 3.6466 3.4365 11.4859 3.4629 4.2952 2.9815 3.1092 3.2754 2.1354 1.6603 1.1255 2.6843 2.2054 2.4923 1.2811 2.5337 1.9341 2.8641 2.6069 2.5096 1.6959 2.8298 1.1314 3.4864 2.4194 2.8940 3.2972 2.8707 4.1907 3.1632 3.3216 3.3278 2.9502 3.1676 3.7018 2.1497 1.6477 2.6583 3.0778 2.9838 5.2378 3.7523 3.5342 5.4333 3.2958 3.4351 2.7110 1.8773 1.6659 1.9418 1.9352 2.4334 1.6841 1.7206 1.9799 1.2183 2.1029 1.4640 2.2433 1.6501 2.0067 1.9708 2.3492 2.0893 2.3672 2.1223 1.7698 1.9221 1.8789 2.5993 1.9294 2.3449 1.5972 1.7980 2.0154 2.1423 1.5040 1.4442 2.1448 1.5489 1.9769 1.8248 2.7872 1.6329 1.4578 1.4922 1.4316 1.5182 1.4891 1.7058 1.5557 1.4215 1.4122 1.4641 1.4812 1.1927 3.0321 1.3330 1.2467 1.2012 3.0134 1.0853 1.1113 1.0868 1.0426 1.0812 1.0765 1.0594 1.0724 1.0519 1.0838 1.0711 1.0643 1.0778 2.5551 6.7536 7.0547 8.4130 1.0650 1.0780 1.0614 1.0356 1.0651 1.0414 1.0640 1.0436 1.0425 1.0694 1.0613 1.0924 1.0993 1.0982 1.1006 1.0988 1.1000 1.0992 1.0978 1.0982 1.0977 1.0996 1.0893 1.0984 1.1012 1.0909 1.0640 1.0658 0.0033 0.0046 0.0108 0.0476 0.0189 0.0333 0.0271 0.0406 0.0504 0.0478 0.0376 0.0308 0.0779 0.0701 0.0821 0.0459 0.1034 0.0850 0.1340 0.1363 0.1322 0.0929 0.1722 0.0760 0.2444 0.1759 0.2496 0.3172 0.3054 0.4834 0.3913 0.4207 0.4407 0.3979 0.4818 0.5941 0.4183 0.3410 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