Gaussian 09 GINC-KIMIK2125 CBGUSER 000066403 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.19139999999987 0 1 AuxInfo=1/0/N:15,11,9,13,10,17,19,7,8,12,18,14,16,5,20,3,6,4,2,1/CRV:6.3,7.3,11.3,12.3,13.3,15.3/rA:46OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s3;s6s7;s4;s5;s4;s5;s10;s12;s9;s13s14;s14;s16;s17;s2s18s19;s3;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s15;s15;s1;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27497.inp" -scrdir="/scratch/" chk=000066403.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066403 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 6 42 20 46 4 5 7 21 6 9 11 10 12 22 8 23 8 24 25 26 27 15 28 29 13 30 31 32 33 34 14 35 36 16 37 38 16 17 39 40 41 18 19 43 20 44 20 45 1.4259 0.9724 1.3607 0.9727 1.5644 1.523 1.5283 1.0994 1.5624 1.5412 1.5381 1.532 1.5364 1.0968 1.5271 1.0923 1.5203 1.0939 1.0965 1.0942 1.0965 1.5139 1.092 1.0981 1.5281 1.0993 1.0951 1.0897 1.0956 1.0973 1.5095 1.085 1.0997 1.5077 1.097 1.0964 1.4067 1.4036 1.0945 1.0916 1.0964 1.4036 1.3944 1.0875 1.3943 1.0879 1.3916 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 20 4 4 4 5 5 7 3 3 3 6 6 9 3 3 3 10 10 12 1 1 1 4 4 8 3 3 3 8 8 24 6 6 6 7 7 26 4 4 4 15 15 28 5 5 5 13 13 30 4 4 4 32 32 33 5 5 5 14 14 35 10 10 10 16 16 37 12 12 16 9 9 9 39 39 40 13 13 14 14 14 19 16 16 20 17 17 20 2 2 18 1 2 3 3 3 3 3 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 42 46 5 7 21 7 21 21 6 9 11 9 11 11 10 12 22 12 22 22 4 8 23 8 23 23 8 24 25 24 25 25 7 26 27 26 27 27 15 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 37 38 37 38 38 16 17 17 39 40 41 40 41 41 14 18 18 19 43 43 20 44 44 20 45 45 18 19 19 107.5842 108.9164 117.0791 104.6901 107.605 112.1413 108.6706 106.0213 104.4168 108.792 113.8932 109.4565 112.2433 107.9347 112.3627 111.7525 108.9074 109.7451 106.0829 107.7231 111.5044 108.3817 107.2975 105.8356 114.5862 109.0807 102.5945 113.0675 111.4613 110.4691 110.5716 108.5957 103.3043 113.3054 110.2645 111.273 109.8121 108.7788 111.1391 112.9048 109.7012 108.6207 108.2196 106.0323 112.4138 108.0622 112.2431 108.3162 110.1529 105.3061 115.091 111.3645 110.9898 108.1257 105.3525 105.2986 114.1949 114.4337 107.3724 108.8523 105.9929 105.2516 113.4184 108.3557 109.9004 109.4666 108.4161 107.0954 121.665 118.9141 119.3601 111.8251 114.567 109.0201 108.2693 106.0784 106.6199 121.6745 118.8881 119.3801 120.6789 120.2575 119.0635 120.6687 119.8533 119.478 119.9457 119.2772 120.7772 120.0017 120.0507 119.9476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 42 46 46 5 5 5 7 7 7 21 21 21 4 4 4 7 7 7 21 21 21 4 4 4 5 5 5 21 21 21 3 3 3 9 9 9 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 6 6 6 9 9 9 3 3 3 12 12 12 22 22 22 3 3 3 10 10 10 22 22 22 1 1 1 4 4 4 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 35 35 36 36 10 10 37 37 38 38 12 12 17 17 12 12 16 16 13 13 14 14 14 14 43 43 16 16 44 44 17 17 45 45 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 8 23 18 19 6 9 11 6 9 11 6 9 11 10 12 22 10 12 22 10 12 22 8 24 25 8 24 25 8 24 25 1 8 23 1 8 23 1 8 23 15 28 29 15 28 29 15 28 29 32 33 34 32 33 34 32 33 34 13 30 31 13 30 31 13 30 31 14 35 36 14 35 36 14 35 36 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 39 40 41 39 40 41 39 40 41 16 37 38 16 37 38 16 37 38 16 17 16 17 16 17 14 18 14 18 14 18 13 18 13 18 19 43 19 43 20 44 20 44 20 45 20 45 2 19 2 19 2 18 2 18 178.5451 62.4418 -55.2217 -179.9821 0.022 143.3493 -99.8582 20.5727 18.4851 135.2776 -104.2914 -94.0053 22.7872 143.2181 -174.2521 61.8667 -57.0226 -53.2199 -177.1011 64.0096 63.6531 -60.2281 -179.1174 -38.6322 -157.6194 79.7076 -166.5654 74.4474 -48.2256 74.9827 -44.0045 -166.6775 -109.2373 8.4125 128.6413 134.4311 -107.919 12.3097 14.6086 132.2584 -107.5128 -178.6613 58.9943 -59.0239 -65.1377 172.518 54.4998 57.2951 -65.0493 176.9325 -75.6356 47.8711 164.8418 165.9803 -70.513 46.4577 45.2752 168.7818 -74.2475 -65.4485 175.0747 59.3941 59.542 -59.9348 -175.6154 175.6519 56.1751 -59.5056 79.9123 -46.4744 -162.8903 -45.4291 -171.8158 71.7683 -160.4981 73.1152 -43.3008 87.3865 -33.1312 -155.3185 -32.3344 -152.8521 84.9605 -156.0954 83.3868 -38.8005 43.9852 165.8784 -73.6273 164.7777 -73.3291 47.1653 -74.9802 46.913 167.4074 -71.3763 52.2913 171.6475 53.4163 177.084 -63.5598 168.1073 -68.225 51.1312 -45.0044 -166.7636 76.5245 74.3242 -47.4349 -164.1468 -170.9872 67.2536 -49.4583 18.8009 -164.0539 148.0429 -34.8118 -99.1875 77.9577 16.9561 -165.8158 138.0929 -44.679 -105.4 71.8281 -3.962 178.8231 178.9052 1.6903 -178.4739 1.5597 -1.2617 178.7719 -178.4804 1.4839 -1.1875 178.7768 0.2965 -179.734 -179.7367 0.2327 -179.7743 0.2216 0.2613 -179.7428 -179.7739 0.2303 0.2572 -179.7387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 276 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 74418 LenC2= 13562 LenP2D= 43741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.37D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00303 0.00408 0.00555 0.00588 0.00614 0.00703 0.01006 0.01136 0.01181 0.01298 0.01592 0.02094 0.02099 0.02103 0.02171 0.02179 0.02189 0.02204 0.02219 0.02417 0.02694 0.03498 0.03540 0.03718 0.04022 0.04236 0.04475 0.04509 0.04639 0.04792 0.04910 0.05028 0.05247 0.05271 0.05310 0.05417 0.05489 0.05526 0.05622 0.05687 0.05726 0.05777 0.06200 0.06229 0.06454 0.06798 0.06888 0.07046 0.07627 0.08117 0.08346 0.08997 0.09423 0.09572 0.09702 0.09933 0.10240 0.11858 0.12689 0.13733 0.14514 0.15389 0.15756 0.15971 0.15996 0.16000 0.16000 0.16001 0.16003 0.16012 0.16166 0.16200 0.16843 0.17179 0.18347 0.19803 0.20463 0.22153 0.23139 0.23484 0.24037 0.24550 0.24814 0.25101 0.27295 0.27927 0.28175 0.28588 0.28694 0.28883 0.29160 0.29620 0.30422 0.30856 0.31258 0.32067 0.32806 0.33672 0.33743 0.33793 0.33880 0.33963 0.34011 0.34027 0.34072 0.34102 0.34159 0.34187 0.34202 0.34296 0.34364 0.34472 0.34596 0.34633 0.34677 0.34933 0.35040 0.35088 0.35128 0.35246 0.36545 0.39931 0.40922 0.41667 0.44458 0.45866 0.46497 0.46616 0.50944 0.52764 0.52889 RFO step: Lambda=-1.19032574D-07. 1 2 3 0.00246926 0.00000252 0.00000000 0.00000137 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 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-1.87272 -1.73566 0.28042 2.44585 -2.94604 1.21293 -0.87821 -0.80106 -2.92528 1.26677 1.25743 -0.86679 -2.95792 -0.62937 -2.75410 1.41177 -2.89154 1.26691 -0.85041 1.32716 -0.79757 -2.91489 -1.80465 0.25536 2.38966 2.46467 -1.75851 0.37579 0.34072 2.40073 -1.74816 3.05389 0.90984 -1.07766 -1.26418 2.87495 0.88745 0.85458 -1.28948 3.00621 -1.18973 0.93528 2.99533 3.05332 -1.10485 0.95521 0.95277 3.07778 -1.14535 -1.08512 3.09529 1.06241 1.10389 -0.99889 -3.03176 3.12208 1.01930 -1.01357 1.29553 -0.86657 -2.88209 -0.88512 -3.04721 1.22045 -2.89534 1.22575 -0.78977 1.39926 -0.74865 -2.84153 -0.64957 -2.79748 1.39282 -2.76868 1.36659 -0.72630 0.79386 2.92208 -1.24885 2.92144 -1.23352 0.87874 -1.25761 0.87061 2.98287 -1.14054 0.96464 3.05570 1.00055 3.10573 -1.08640 2.99857 -1.17943 0.91163 -0.79550 -2.94320 1.32000 1.29463 -0.85307 -2.87305 -2.95443 1.18105 -0.83893 0.40245 -2.76799 2.58218 -0.58827 -1.69388 1.41886 0.25980 -2.91097 2.41065 -0.76011 -1.86649 1.24593 -0.06753 3.10338 3.10254 -0.00974 -3.10448 0.03358 0.00913 -3.13600 -3.10839 0.03148 0.00439 -3.13892 -0.00291 3.14118 -3.14097 0.00312 -3.14068 0.00196 0.00259 -3.13796 3.13997 -0.00272 -0.00413 3.13636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000013 0.009976 0.002469 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.275185e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 6 42 20 46 4 5 7 21 6 9 11 10 12 22 8 23 8 24 25 26 27 15 28 29 13 30 31 32 33 34 14 35 36 16 37 38 16 17 39 40 41 18 19 43 20 44 20 45 1.4832 0.9907 1.4106 0.9892 1.6046 1.5563 1.5533 1.1119 1.5781 1.567 1.5484 1.5548 1.5542 1.1079 1.5441 1.1098 1.5409 1.1045 1.1076 1.1066 1.1084 1.5448 1.1083 1.1106 1.5452 1.109 1.1054 1.1051 1.1015 1.1027 1.5278 1.1051 1.1111 1.5264 1.1074 1.1097 1.4251 1.4163 1.1045 1.1063 1.106 1.4144 1.4105 1.0974 1.4094 1.0957 1.4153 1.098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 20 4 4 4 5 5 7 3 3 3 6 6 9 3 3 3 10 10 12 1 1 1 4 4 8 3 3 3 8 8 24 6 6 6 7 7 26 4 4 4 15 15 28 5 5 5 13 13 30 4 4 4 32 32 33 5 5 5 14 14 35 10 10 10 16 16 37 12 12 16 9 9 9 39 39 40 13 13 14 14 14 19 16 16 20 17 17 20 2 2 18 1 2 3 3 3 3 3 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 42 46 5 7 21 7 21 21 6 9 11 9 11 11 10 12 22 12 22 22 4 8 23 8 23 23 8 24 25 24 25 25 7 26 27 26 27 27 15 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 37 38 37 38 38 16 17 17 39 40 41 40 41 41 14 18 18 19 43 43 20 44 44 20 45 45 18 19 19 107.8883 110.5386 117.408 104.6069 106.0343 114.1049 107.2864 106.6785 104.1558 108.4198 114.1284 108.6045 110.3622 110.8508 112.7436 113.5483 108.1382 106.8409 107.3103 107.9957 108.9715 109.9069 108.6328 105.621 111.1461 112.495 102.8 112.9634 110.4849 112.6988 109.6427 108.1797 102.6093 112.4658 110.0075 114.1297 109.9774 107.598 116.3816 108.3954 108.2846 108.7057 109.1088 105.4141 112.389 107.953 110.7979 109.2054 109.6294 106.6777 111.3216 111.3551 110.5667 108.9224 108.126 106.37 113.7486 111.1708 107.7807 109.2991 108.7254 105.7694 113.3353 109.941 109.527 109.6189 108.4187 105.7066 121.5418 119.8929 118.5452 111.6078 112.0485 110.3789 107.4986 107.5641 107.5349 120.9797 119.2533 119.7456 121.9586 119.061 118.9801 120.7508 120.6802 118.5689 118.7974 120.4404 120.762 116.9841 122.816 120.1999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 42 42 46 46 5 5 5 7 7 7 21 21 21 4 4 4 7 7 7 21 21 21 4 4 4 5 5 5 21 21 21 3 3 3 9 9 9 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 6 6 6 9 9 9 3 3 3 12 12 12 22 22 22 3 3 3 10 10 10 22 22 22 1 1 1 4 4 4 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 35 35 36 36 10 10 37 37 38 38 12 12 17 17 12 12 16 16 13 13 14 14 14 14 43 43 16 16 44 44 17 17 45 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 8 23 18 19 6 9 11 6 9 11 6 9 11 10 12 22 10 12 22 10 12 22 8 24 25 8 24 25 8 24 25 1 8 23 1 8 23 1 8 23 15 28 29 15 28 29 15 28 29 32 33 34 32 33 34 32 33 34 13 30 31 13 30 31 13 30 31 14 35 36 14 35 36 14 35 36 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 39 40 41 39 40 41 39 40 41 16 37 38 16 37 38 16 37 38 16 17 16 17 16 17 14 18 14 18 14 18 13 18 13 18 19 43 19 43 20 44 20 44 20 45 20 45 2 19 2 19 2 18 2 175.461 60.1631 -63.3087 179.6131 -0.4513 140.8416 -103.6407 20.4321 13.2125 128.7303 -107.1969 -99.3375 16.1803 140.2531 -168.8602 69.4464 -50.3817 -45.9576 -167.651 72.5208 71.9814 -49.7119 -169.5401 -36.1348 -157.8735 80.7929 -165.7587 72.5026 -48.831 75.9547 -45.7841 -167.1176 -103.4813 14.5515 136.8348 141.1308 -100.8364 21.4469 19.4268 137.4596 -100.2571 174.9706 52.1355 -61.7486 -72.4423 164.7226 50.8385 48.9625 -73.8727 172.2432 -68.1788 53.583 171.6123 174.9444 -63.2939 54.7355 54.5793 176.3411 -65.6296 -62.1624 177.3428 60.8701 63.2536 -57.2412 -173.7139 178.8762 58.3814 -58.0913 74.1439 -49.7466 -165.2305 -50.784 -174.6744 69.8417 -165.947 70.1625 -45.3214 80.2237 -42.8565 -162.7737 -37.1808 -160.261 79.8218 -158.5947 78.3252 -41.592 45.5079 167.4641 -71.5162 167.4261 -70.6177 50.402 -72.0177 49.9385 170.9582 -65.3234 55.2969 175.1128 57.3498 177.9701 -62.214 171.8242 -67.5554 52.2605 -45.5343 -168.5938 75.6706 74.2353 -48.8243 -164.5599 -169.2202 67.7202 -48.0154 23.1398 -158.5151 148.0382 -33.6167 -96.9539 81.3911 14.8489 -166.8373 138.0858 -43.6004 -106.9774 71.3364 -3.8961 177.7983 177.7372 -0.5684 -177.8641 1.9374 0.5303 -179.6682 -178.0798 1.8211 0.2552 -179.844 -0.1639 179.9817 -179.9656 0.18 -179.9436 0.119 0.1535 -179.7838 179.9001 -0.1663 -0.246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 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0.51733 0.24722 0.51850 0.25142 0.51588 0.27048 0.49982 0.16187 0.52153 0.24139 0.51645 0.22491 0.51974 0.26325 0.49421 0.15346 -0.6575 0.7924 0.7511 1.2745 -120.0005 -114.4886 -122.2530 11.3529 -10.2025 -0.9106 -1.0864 4.4254 -3.3389 11.3529 -10.2025 -0.9106 17.0532 -6.7714 -3.6973 44.4358 44.2257 35.4378 -4.6716 -3.0577 0.4997 5.0297 -5510.4368 -1685.5654 -830.5479 464.9769 -255.8968 78.5643 0.2824 -12.6132 12.5683 -1123.5067 -1176.9333 -408.0803 35.1128 24.8409 10.3984 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:15,11,9,13,10,17,19,7,8,12,18,14,16,5,20,3,6,4,2,1/CRV:6.3,7.3,11.3,12.3,13.3,15.3/rA:46OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s3;s6s7;s4;s5;s4;s5;s10;s12;s9;s13s14;s14;s16;s17;s2s18s19;s3;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s15;s15;s1;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.133441 0.000000 3.379549 6.839165 0.000000 2.492418 7.850452 1.604589 0.000000 4.364373 6.574581 1.556310 2.701089 0.000000 1.483207 8.926381 2.510701 1.578092 3.854393 0.000000 3.030613 7.746065 1.553250 2.498870 2.609446 2.407806 0.000000 2.478662 8.469456 2.418173 2.487353 3.849186 1.544104 1.540924 0.000000 3.737830 7.294953 2.572785 1.567012 3.608141 2.554167 3.670555 3.386216 0.000000 5.416436 6.246295 2.590486 4.059633 1.554829 4.940933 3.005607 4.487012 4.943165 0.000000 2.643731 8.719221 2.646420 1.548403 2.995415 2.566785 3.524911 3.730151 2.565217 4.485226 0.000000 5.446073 5.778539 2.602017 3.337134 1.554226 4.796610 3.986490 5.015999 3.659999 2.496665 3.443730 0.000000 6.309994 4.938906 3.117956 4.674669 2.575939 5.523353 3.542523 4.835880 5.179443 1.545227 5.445909 3.011369 0.000000 6.494643 4.251275 3.269910 4.216126 2.581191 5.584694 4.566277 5.537459 4.144765 2.898798 4.708826 1.527842 2.569080 0.000000 4.143663 8.461371 4.006258 2.644431 4.944601 3.240937 4.978806 4.426263 1.544755 6.376937 3.040556 4.858305 6.700259 5.431291 0.000000 6.881158 3.714932 3.505204 4.808502 2.954176 5.925872 4.417508 5.495145 4.884055 2.566323 5.550768 2.577478 1.526359 1.425139 6.321489 0.000000 7.448715 3.746843 4.389129 5.021438 3.867820 6.451322 5.780448 6.555486 4.537419 4.311142 5.453567 2.548966 3.853890 1.416335 5.581583 2.442557 0.000000 8.100021 2.404225 4.732569 5.978421 4.356753 7.025195 5.546125 6.485823 5.812786 3.866791 6.833997 3.867985 2.537736 2.455928 7.198881 1.414362 2.803745 0.000000 8.591846 2.481244 5.429120 6.157394 5.031434 7.479300 6.691197 7.412778 5.531192 5.203333 6.759970 3.860914 4.370129 2.471917 6.562547 2.844488 1.410506 2.448698 0.000000 8.876212 1.410584 5.563549 6.566705 5.218866 7.728228 6.581170 7.373878 6.097428 5.012893 7.357890 4.369320 3.842420 2.842202 7.309184 2.454647 2.432235 1.409398 1.415272 0.000000 4.205823 5.944950 1.111869 2.190100 2.164886 3.048460 2.154100 2.741565 2.468516 2.903560 3.454892 2.736641 2.847549 2.859916 4.011314 2.947743 3.844419 3.977370 4.692056 4.738774 0.000000 4.039533 7.605542 2.173230 2.862443 1.107851 3.912699 2.941246 4.136163 4.032148 2.160991 2.624357 2.169532 3.506792 3.497683 5.163243 3.984262 4.695959 5.397847 5.950436 6.233586 3.068177 0.000000 2.117373 9.308035 3.385570 2.232821 4.782842 1.109758 3.390716 2.219699 2.560808 5.921108 3.170169 5.530610 6.361823 6.208003 2.808472 6.608767 6.899057 7.598951 7.857485 8.170247 3.679492 4.901950 0.000000 4.073343 7.338752 2.229579 3.475199 3.007773 3.408120 1.104466 2.215349 4.445364 2.848621 4.553383 4.341998 3.042115 4.627555 5.848065 4.134786 5.889335 5.115583 6.624673 6.282682 2.441906 3.526680 4.293185 0.000000 2.769728 8.575791 2.200775 2.910899 2.791460 2.729861 1.107574 2.179125 4.334858 3.131468 3.486777 4.305210 4.049506 5.138568 5.504114 5.060276 6.416679 6.287672 7.430567 7.365177 3.077801 2.710049 3.811056 1.791616 0.000000 2.647721 9.399377 3.429846 3.464434 4.747853 2.216896 2.234521 1.106571 4.405986 5.225807 4.526558 6.023631 5.614486 6.572284 5.287536 6.431371 7.633411 7.393183 8.466199 8.350104 3.801022 4.911925 2.718857 2.688685 2.519539 0.000000 3.420679 7.906336 2.739216 2.889543 4.251845 2.187215 2.184034 1.108387 3.285570 4.821452 4.346849 5.213140 4.825447 5.447537 4.367438 5.314382 6.334562 6.112262 7.025220 6.918029 2.597997 4.768792 2.459972 2.504605 3.093919 1.787361 0.000000 4.606735 6.459870 2.707919 2.186281 3.336601 3.497818 4.092427 4.155076 1.108253 4.644321 2.905987 2.948468 4.773049 3.278145 2.170849 4.202285 3.493141 5.086713 4.526581 5.227184 2.427678 3.890522 3.650005 4.737349 4.768737 5.235044 4.010593 0.000000 4.096227 7.004158 2.788958 2.186571 4.058279 2.684795 3.617634 3.103762 1.110640 5.165864 3.509126 4.227402 5.130590 4.395591 2.177862 4.867447 4.782909 5.618908 5.553223 5.929456 2.339617 4.657663 2.529623 4.212646 4.480210 4.094376 2.655264 1.765237 0.000000 6.184653 6.443142 3.527070 4.853523 2.170355 5.847177 4.030645 5.522570 5.721295 1.109025 4.997698 2.671272 2.178330 3.131522 7.079545 2.930356 4.448248 4.159454 5.350046 5.220394 3.879322 2.453198 6.841018 3.914567 3.983892 6.241553 5.907042 5.300344 6.064976 0.000000 5.161826 7.104527 2.860307 4.306830 2.204525 4.862287 2.677964 4.215734 5.407676 1.105399 4.756907 3.476374 2.181112 3.963801 6.824538 3.503063 5.380092 4.700451 6.236836 5.942460 3.339502 2.493125 5.906819 2.384281 2.562856 4.753260 4.687031 5.312624 5.563626 1.776369 0.000000 3.744944 8.252961 2.979192 2.205272 2.881487 3.539731 4.166729 4.582259 2.783301 4.412046 1.105123 2.838700 5.341905 4.164815 3.244292 5.213805 4.760811 6.480089 6.126366 6.868521 3.639829 2.553850 4.086017 5.083497 4.190815 5.470329 5.076050 2.698646 3.828691 4.745825 4.905391 0.000000 2.442233 9.236935 2.863840 2.202979 2.968652 2.849600 3.389972 3.812510 3.532969 4.275514 1.101532 3.743042 5.464445 5.122639 4.095569 5.824180 6.047878 7.184119 7.371303 7.860412 3.877172 2.261132 3.662243 4.406809 3.010706 4.440529 4.637049 3.870014 4.361447 4.707433 4.352029 1.795605 0.000000 2.633377 9.574541 3.594262 2.193887 4.094037 2.768690 4.324944 4.193338 2.860132 5.580495 1.102704 4.449228 6.508506 5.665909 2.755191 6.561760 6.267641 7.798045 7.555522 8.235785 4.315312 3.697038 3.046461 5.400695 4.266010 4.871643 4.792487 3.385674 3.812918 6.094302 5.807067 1.787596 1.764656 0.000000 5.202571 6.241734 2.797962 2.966191 2.208497 4.534198 4.313394 5.063164 3.020951 3.479742 2.895649 1.105098 3.985312 2.161384 3.993805 3.416838 2.686465 4.582493 4.076533 4.846762 2.942029 2.589395 5.115315 4.868413 4.655390 6.108603 5.242991 2.231303 3.780551 3.719465 4.360941 2.111430 3.459124 3.754615 0.000000 6.100870 6.201634 3.521475 4.210780 2.169055 5.654506 4.772548 5.916917 4.643689 2.782629 3.982488 1.111079 3.501985 2.158411 5.712689 3.131956 2.989717 4.361797 4.271294 4.820782 3.794702 2.379213 6.440749 5.101882 4.891771 6.867440 6.217247 3.923444 5.297210 2.494040 3.749329 3.236939 4.098887 4.964325 1.767234 0.000000 7.238174 4.997498 4.168982 5.746792 3.522819 6.524328 4.390549 5.723106 6.285464 2.186596 6.465165 3.915133 1.107380 3.376957 7.807353 2.165899 4.547927 2.729685 4.857264 4.101803 3.928853 4.324030 7.388342 3.723338 4.786440 6.394582 5.715409 5.863288 6.204832 2.445121 2.570874 6.344503 6.390781 7.542341 4.952385 4.193052 0.000000 5.965489 5.177414 2.917588 4.469714 2.950977 5.062352 3.028515 4.148757 4.940819 2.182993 5.498967 3.626828 1.109698 3.188667 6.485458 2.152101 4.390442 2.897416 4.814444 4.195314 2.479723 3.909174 5.836485 2.331161 3.730729 4.867472 3.999897 4.717473 4.683359 3.083036 2.440006 5.584060 5.562118 6.497050 4.439591 4.323840 1.767216 0.000000 4.383069 8.852914 4.372288 2.971896 5.021431 3.781327 5.459493 5.102228 2.205145 6.540430 2.787287 4.786090 7.033894 5.552504 1.104459 6.613477 5.648452 7.573789 6.750430 7.637762 4.547123 5.065282 3.518548 6.392816 5.824360 5.958913 5.213551 2.512972 3.106212 7.101448 7.039281 2.763422 3.847443 2.342803 3.797929 5.473395 8.131155 6.977334 0.000000 3.697122 9.350166 4.392426 2.905046 5.499730 2.938575 5.060572 4.226556 2.212069 6.901620 3.310371 5.667201 7.293381 6.315487 1.106306 7.093591 6.589162 8.001630 7.561239 8.215110 4.508406 5.620621 2.218528 5.980849 5.512646 4.908886 4.234181 3.109047 2.594296 7.669116 7.194817 3.808885 4.228764 2.787702 4.876566 6.523484 8.393833 6.967827 1.782844 0.000000 5.177820 8.287247 4.763393 3.583714 5.692487 4.160385 5.780226 5.181052 2.190779 7.060992 4.088167 5.413176 7.187729 5.735289 1.106035 6.625379 5.642023 7.321711 6.449131 7.247470 4.540828 6.040123 3.606152 6.545953 6.420654 6.049157 4.915070 2.526835 2.470716 7.765019 7.587676 4.147736 5.162615 3.832289 4.529159 6.292542 8.281632 6.947969 1.783372 1.784528 0.000000 0.990729 10.805573 4.118217 3.348725 5.188234 2.020934 3.463535 2.643093 4.478704 6.099479 3.629899 6.348684 6.930154 7.326453 4.810694 7.599772 8.303320 8.770712 9.391174 9.595301 4.865067 4.896214 2.385923 4.385515 3.182137 2.400227 3.559469 5.421378 4.664954 6.911781 5.715668 4.732892 3.391112 3.527031 6.148974 7.023716 7.809899 6.474003 5.147087 4.196990 5.781988 0.000000 7.472612 4.640648 4.726852 5.039837 4.206332 6.550005 6.226060 6.902138 4.440293 4.931197 5.235808 2.735616 4.737537 2.172638 5.230428 3.436313 1.097430 3.901171 2.166528 3.424382 4.320860 4.857273 6.923268 6.505910 6.792232 7.999785 6.746244 3.337853 4.874788 5.007022 5.995124 4.405533 5.916995 5.930442 2.473885 3.048397 5.492063 5.275711 5.122223 6.296680 5.253136 8.375258 0.000000 8.610018 2.590247 5.297965 6.656654 5.000496 7.541344 5.849610 6.797314 6.582872 4.241259 7.604193 4.760619 2.747293 3.454891 8.017859 2.186886 3.899257 1.095705 3.431306 2.159624 4.541292 6.033474 8.135485 5.227280 6.590875 7.601328 6.381539 5.964266 6.271892 4.559806 4.890461 7.348881 7.875633 8.586284 5.547134 5.232194 2.583690 2.922120 8.468125 8.746282 8.151799 9.199669 4.996648 0.000000 9.394650 2.751978 6.354892 6.918836 6.000319 8.259221 7.667950 8.292299 6.118987 6.268443 7.461645 4.731287 5.468015 3.463282 6.963285 3.942439 2.182741 3.447616 1.097977 2.190466 5.607492 6.871759 8.540381 7.649911 8.420878 9.361177 7.859299 5.083343 6.152335 6.377548 7.313320 6.765046 8.151730 8.167930 4.774791 5.078574 5.935964 5.887561 7.105522 8.001664 6.702572 10.205889 2.498536 4.339940 0.000000 10.674230 0.989203 7.437091 8.310966 7.176727 9.445441 8.450728 9.106304 7.611974 6.992150 9.121383 6.226691 5.768920 4.722087 8.649965 4.436297 3.935102 3.241696 2.538317 1.986796 6.536526 8.181488 9.756452 8.125587 9.290494 10.073197 8.521420 6.719957 7.357030 7.153668 7.904548 8.584942 9.714135 9.918427 6.560128 6.618815 5.895641 6.032706 8.998076 9.585393 8.373271 11.375545 4.657418 3.561107 2.387298 0.000000 0.6147462 0.1935407 0.1744398 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= 245 245 245 245 245 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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= 74418 LenC2= 13499 LenP2D= 43323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.02D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 246 246 246 246 246 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -850.314265392545 -850.442803359734 -0.128537967188 -850.774078971931 -0.331275612198 -850.784379894820 -0.010300922889 -850.794505834130 -0.010125939310 -850.795746192742 -0.001240358612 -850.795788165602 -0.000041972861 -850.795793914384 -0.000005748782 -850.795732316294 0.000061598090 -850.795733706551 -0.000001390257 -850.795733503766 0.000000202785 -850.795733952532 -0.000000448767 -850.795733962682 -0.000000010150 -850.795733963940 -0.000000001258 -850.795733964127 -0.000000000187 -850.795733964121 0.000000000006 -850.795733964 16 8.477372721428e+02 -5.303019833108e+03 1.943598591833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429075. IVT= 212682 IEndB= 212682 NGot= 4160749568 MDV= 3652417506 LenX= 3652417506 LenY= 3652353561 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.58667386e-01 3.11747280e-01 2.95518393e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 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 -0.014103307 0.001155418 -0.033980452 0.024841189 -0.011999671 0.021526755 -0.003466793 -0.009933242 -0.001206704 0.010370346 0.007805807 -0.005207666 -0.001586637 0.006664555 -0.003585539 0.007653035 -0.004132074 0.015220036 0.001066734 -0.005777928 0.007446329 0.004134483 -0.005002386 0.003224313 -0.012483474 -0.000043213 0.009201690 0.007161747 -0.000296707 -0.005146208 -0.018350981 -0.004403351 -0.003704713 0.013505543 -0.012247019 -0.008403995 -0.000813131 -0.003672616 -0.002068622 -0.006741890 0.001759205 -0.004710497 0.005299036 0.022069380 0.001126587 0.002404530 0.000126855 0.004838420 -0.000204903 0.000798146 0.001351040 0.001638618 -0.008026450 0.003613302 -0.004480849 0.013240647 -0.010121796 -0.015529033 -0.004415739 -0.007253564 0.005427282 0.003979471 0.004108915 -0.006595782 0.000571727 -0.004274118 0.004182945 0.013432933 0.005929375 0.004652260 -0.006716809 0.000292690 -0.003266987 -0.002438591 -0.005469642 -0.007953357 -0.000816040 0.005094896 0.003361047 0.000467568 0.006804449 0.007069941 -0.002495457 -0.004980039 0.002783458 -0.003354789 0.007203879 0.003176642 -0.000803237 -0.006405201 -0.005507931 -0.002896132 0.002469151 0.009917044 0.001617478 -0.000827007 -0.001928687 -0.004097582 -0.002739951 -0.004498740 0.000659180 0.002032757 -0.007529774 0.006499872 0.000746673 0.000154156 -0.000975969 -0.009228114 0.004447454 -0.004941895 0.003164335 -0.002792630 -0.001702953 0.007748899 -0.002511296 0.001319421 -0.005900019 -0.006743710 -0.003682026 0.001972500 0.001421161 0.007553998 0.003712479 -0.013282440 -0.004633337 0.006097660 -0.003351631 0.004242436 -0.003659929 0.003142419 -0.003485187 0.003141503 0.005619236 0.006943169 0.000112724 0.010293658 0.012083135 0.000692417 0.033980452 0.007599102 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -850.817280935672 -850.817359447766 -0.000078512094 -850.817357568088 0.000001879679 -850.817398339193 -0.000040771105 -850.817399241741 -0.000000902548 -850.817399167246 0.000000074494 -850.817399353335 -0.000000186089 -850.817399364866 -0.000000011531 -850.817399365700 -0.000000000834 -850.817399365756 -0.000000000055 -850.817399365762 -0.000000000006 -850.817399366 11 8.463458551921e+02 -5.250258386268e+03 1.918113192758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429075. IVT= 212682 IEndB= 212682 NGot= 4160749568 MDV= 3652417506 LenX= 3652417506 LenY= 3652353561 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.785586 -18.749723 -9.959109 -9.938508 -9.906479 -9.902899 -9.901724 -9.899619 -9.899146 -9.892905 -9.892512 -9.891523 -9.889926 -9.889113 -9.887626 -9.886184 -9.885650 -9.882058 -9.876626 -9.863954 -0.961891 -0.916714 -0.780116 -0.759991 -0.727018 -0.693914 -0.690963 -0.666223 -0.648082 -0.637559 -0.617711 -0.584704 -0.565380 -0.555548 -0.540655 -0.535658 -0.515440 -0.487206 -0.469127 -0.455339 -0.442263 -0.428575 -0.423092 -0.410712 -0.409170 -0.393573 -0.388063 -0.380594 -0.371527 -0.367423 -0.361268 -0.357434 -0.347498 -0.344937 -0.335367 -0.328656 -0.326019 -0.322086 -0.319718 -0.313050 -0.303267 -0.301544 -0.293631 -0.289824 -0.281514 -0.273454 -0.270820 -0.265041 -0.262961 -0.252488 -0.249959 -0.242572 -0.212163 -0.209089 -0.183998 -0.033592 -0.015582 0.037393 0.046269 0.078931 0.081653 0.083344 0.094009 0.100300 0.101795 0.104116 0.114495 0.117491 0.118944 0.123003 0.137348 0.139973 0.141596 0.144116 0.148921 0.153464 0.155032 0.159459 0.165761 0.167759 0.170677 0.178112 0.181206 0.187328 0.188709 0.193464 0.197343 0.199532 0.205421 0.208533 0.217348 0.220658 0.227280 0.231141 0.234451 0.239328 0.246576 0.252123 0.260914 0.269407 0.276879 0.280593 0.284555 0.295180 0.300277 0.310133 0.315362 0.325823 0.331878 0.336113 0.339375 0.345192 0.351582 0.355578 0.365331 0.366833 0.372315 0.377867 0.389109 0.394715 0.398019 0.405857 0.408615 0.414442 0.419252 0.423202 0.427101 0.429992 0.439978 0.448106 0.451734 0.459918 0.469823 0.473169 0.486661 0.489266 0.495946 0.500211 0.507671 0.523035 0.525939 0.535135 0.554862 0.557186 0.573058 0.576638 0.600866 0.607339 0.609182 0.635865 0.649868 0.655401 0.673409 0.676883 0.704690 0.711508 0.717000 0.746073 0.755568 0.765274 0.799432 0.805996 0.817156 0.832819 0.854246 0.890354 0.901131 0.918144 0.918662 0.929950 0.946885 0.952327 0.961603 0.985848 0.993457 1.003859 1.006432 1.014600 1.033513 1.038693 1.051078 1.073581 1.084571 1.099150 1.104157 1.114483 1.121396 1.128050 1.151947 1.154840 1.162699 1.181275 1.193213 1.201963 1.223155 1.227698 1.250295 1.278286 1.288807 1.308364 1.315048 1.320539 1.367668 1.389195 1.443671 1.462774 1.465818 1.507662 1.538272 1.610748 1.730342 1.772747 22.320820 22.470707 22.539323 22.575935 22.583852 22.602396 22.625377 22.648509 22.661602 22.672303 22.698018 22.705901 22.715695 22.718290 22.733541 22.739722 22.755267 22.806886 41.526014 41.535701 29.117064 29.118309 15.957048 15.960020 15.954785 15.959727 15.954646 15.954156 15.954888 15.958281 15.956619 15.953327 15.956487 15.955994 15.957697 15.957224 15.957529 15.956826 15.957192 15.955709 2.581588 2.506327 1.440235 1.398897 1.439082 1.362910 1.494913 1.647966 1.486552 1.453264 1.565130 1.348287 1.471147 1.516737 1.448450 1.403348 1.460260 1.512290 1.364100 1.172150 1.320289 1.256350 1.158673 1.320025 1.193926 1.189281 1.096487 1.036379 1.158736 1.064281 1.120534 1.199108 1.275699 1.242811 1.227062 1.419605 1.496949 1.284989 1.151859 1.297550 1.263719 1.295433 1.707745 1.372795 1.424473 1.391750 1.379129 1.438256 1.469823 1.506396 1.416584 1.495200 1.182718 2.185276 1.605875 1.351601 1.623501 1.468793 1.409985 1.156414 1.113524 1.293109 1.327386 1.516216 1.322826 1.188627 1.199064 1.171051 1.243127 1.182950 1.081357 1.177881 1.222604 1.315902 1.241494 1.337188 1.430548 1.452967 1.219899 1.293793 1.244698 1.226610 1.272131 1.296918 1.394646 1.268451 1.273370 1.345797 1.284032 1.274972 1.358196 1.432236 1.304159 1.370639 1.282995 1.367378 1.512382 1.380020 1.444325 1.345504 1.697249 1.434144 1.597257 1.315855 1.419370 1.646434 1.448904 1.567651 1.446924 1.494860 1.387379 1.526136 1.876114 1.854708 1.802854 1.554624 1.792397 1.820154 2.106512 1.999600 1.905594 2.005967 1.951735 2.187050 2.034073 2.126819 2.063336 2.162532 2.341151 2.006801 2.179581 2.319242 2.005993 1.952465 2.131473 2.188684 1.921072 2.321069 1.806178 2.176403 1.985306 2.182852 2.112177 2.066899 1.846657 1.937248 1.941343 2.463323 2.300655 3.145070 2.001568 1.975102 2.212657 2.191391 2.253042 2.542491 2.512339 2.289655 2.404749 2.408978 2.231080 2.121272 2.560741 2.460434 2.682566 2.789154 2.738178 2.993419 2.981252 2.950240 2.689794 2.987086 3.091828 3.014534 2.976298 2.804944 2.973392 2.864701 2.923041 2.911799 2.893745 2.799791 2.824366 2.846372 2.836624 2.728235 2.634992 2.854124 2.769471 2.766510 2.668362 2.699552 2.708048 2.738918 2.862314 2.769374 2.881084 2.904578 2.755769 2.886575 2.751439 2.796824 2.856485 3.036214 2.951520 2.909415 2.941677 3.103078 3.042877 3.177809 5.046603 4.884881 57.409395 57.419563 57.412767 57.410667 57.410292 57.409361 57.399976 57.409975 57.404823 57.385164 57.390502 57.394939 57.397516 57.393668 57.381868 57.387752 57.390771 57.386210 105.845571 105.848071 8.463458551921D+02 PT4204.800S 2017-05-30T22:43:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.428287 -0.417100 -0.112321 0.413678 -0.107695 -0.210397 -0.522870 -0.541505 -0.498753 -0.495482 -0.832222 -0.615933 -0.584451 0.315824 -0.751020 0.317036 -0.403426 -0.548036 -0.467239 0.320377 0.261407 0.224263 0.213711 0.232868 0.226104 0.233152 0.204039 0.240865 0.207410 0.212654 0.227206 0.211037 0.226960 0.253210 0.229370 0.223009 0.224880 0.235133 0.235448 0.230088 0.213641 0.338311 0.237079 0.258638 0.217009 0.352330 0.00000 -9.90290 -9.90172 -9.89962 -9.89915 -9.89290 -9.89251 -9.89152 -9.88993 -9.88911 -9.88763 -9.88618 -9.88565 -9.88206 -9.87663 -9.86395 -0.96189 -0.91671 -0.78012 -0.75999 -0.72702 -0.69391 -0.69096 -0.66622 -0.64808 -0.63756 -0.61771 -0.58470 -0.56538 -0.55555 -0.54065 -0.53566 -0.51544 -0.48721 -0.46913 -0.45534 -0.44226 -0.42857 -0.42309 -0.41071 -0.40917 -0.39357 -0.38806 -0.38059 -0.37153 -0.36742 -0.36127 -0.35743 -0.34750 -0.34494 -0.33537 -0.32866 -0.32602 -0.32209 -0.31972 -0.31305 -0.30327 -0.30154 -0.29363 -0.28982 -0.28151 -0.27345 -0.27082 -0.26504 -0.26296 -0.25249 -0.24996 -0.24257 -0.21216 -0.20909 -0.18400 -0.03359 -0.01558 0.03739 0.04627 0.07893 0.08165 0.08334 0.09401 0.10030 0.10179 0.10412 0.11450 0.11749 0.11894 0.12300 0.13735 0.13997 0.14160 0.14412 0.14892 0.15346 0.15503 0.15946 0.16576 0.16776 0.17068 0.17811 0.18121 0.18733 0.18871 0.19346 0.19734 0.19953 0.20542 0.20853 0.21735 0.22066 0.22728 0.23114 0.23445 0.23933 0.24658 0.25212 0.26091 0.26941 0.27688 0.28059 0.28456 0.29518 0.30028 0.31013 0.31536 0.32582 0.33188 0.33611 0.33938 0.34519 0.35158 0.35558 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13237 0.85944 0.94406 0.92876 1.02973 1.27832 1.12470 0.27870 0.47583 0.40348 1.13231 0.85944 0.94838 0.89950 1.07860 1.13550 1.23857 0.32560 0.34489 0.47735 1.17436 0.81396 0.71835 0.63107 0.87650 0.85059 0.87558 0.06647 -0.00717 0.09626 1.17443 0.81388 0.72263 0.53531 0.83687 0.85590 0.85558 -0.04797 -0.04287 -0.07276 1.17432 0.81405 0.71744 0.63010 0.87817 0.85099 0.88462 0.07627 -0.01851 0.11248 1.17452 0.81399 0.74076 0.60477 0.79436 0.89163 0.83160 0.09429 0.12453 0.10511 1.17429 0.81416 0.72177 0.64911 0.88410 0.89055 0.88600 0.13819 0.15000 0.18071 1.17431 0.81414 0.72425 0.63465 0.89566 0.87160 0.89188 0.22313 0.14265 0.14827 1.17433 0.81411 0.72376 0.64926 0.88943 0.85301 0.90278 0.18805 0.07500 0.21084 1.17428 0.81416 0.71738 0.67783 0.88293 0.88699 0.88905 0.12736 0.15370 0.13960 1.17422 0.81421 0.72345 0.73062 0.91872 0.92841 0.86602 0.20786 0.27221 0.16328 1.17425 0.81407 0.71818 0.69067 0.86968 0.91034 0.89637 0.12909 0.21208 0.18638 1.17424 0.81416 0.72042 0.66642 0.89365 0.88475 0.90173 0.18269 0.16279 0.16908 1.17435 0.81387 0.74869 0.42757 0.86790 0.89501 0.82973 0.01693 -0.14252 0.05054 1.17424 0.81433 0.72236 0.69952 0.90265 0.88176 0.92016 0.20254 0.17149 0.23625 1.17440 0.81384 0.75275 0.43277 0.87169 0.88395 0.82108 -0.03698 -0.06204 0.04267 1.17438 0.81402 0.75101 0.54838 0.87457 0.91321 0.82689 0.11416 0.15892 0.22076 1.17430 0.81403 0.74404 0.56809 0.88724 0.90170 0.85463 0.14742 0.19807 0.23416 1.17431 0.81414 0.74155 0.54768 0.89317 0.89572 0.84863 0.17495 0.13049 0.19626 1.17447 0.81401 0.77428 0.32271 0.77326 0.94680 0.80646 0.04368 -0.04783 0.10920 0.51896 0.24332 0.51909 0.25988 0.52079 0.27116 0.51772 0.25815 0.51260 0.26997 0.51415 0.26083 0.51227 0.28520 0.51619 0.25740 0.51510 0.28137 0.51420 0.27674 0.51712 0.26570 0.51466 0.28661 0.51075 0.25167 0.51205 0.25088 0.51661 0.26670 0.51158 0.26897 0.51272 0.26535 0.51308 0.25894 0.51245 0.25850 0.51197 0.27309 0.51067 0.27674 0.49129 0.17466 0.51677 0.25254 0.51225 0.23223 0.51381 0.26901 0.48594 0.16284 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O 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 -0.455404 -0.440148 -0.095976 0.369007 -0.119928 -0.175545 -0.488886 -0.520522 -0.480561 -0.463289 -0.799010 -0.601131 -0.569931 0.317921 -0.725294 0.305867 -0.396301 -0.523669 -0.416898 0.282962 0.237712 0.221028 0.208046 0.224130 0.217431 0.225013 0.202538 0.226409 0.203529 0.209056 0.217174 0.198726 0.237573 0.237079 0.216683 0.219451 0.221927 0.227982 0.229052 0.214943 0.212590 0.334049 0.230694 0.255521 0.217179 0.351221 0.00000 -2.23412625e-01 3.36861952e-01 3.38904484e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5679 0.8562 0.8614 1.3407 -119.5693 -114.6554 -122.6301 11.7916 -9.2441 -0.4258 -0.6177 4.2962 -3.6785 11.7916 -9.2441 -0.4258 30.3567 -2.6732 -5.1016 38.8360 46.1163 41.5053 -4.1443 -1.2702 2.5345 10.6344 -5570.7856 -1729.5649 -911.2448 552.2954 -214.3952 104.3585 -4.2319 -42.8418 10.1488 -1148.3767 -1204.8029 -429.2002 45.4061 16.0285 32.8397 0 -850.8173994 6.107E-9 2.763E-5 -0.4592474,3.1941494,-2.734902,8.7667569,-6.8727511,-0.3165907 C01 [X(C18H26O2)] -0.2234126 0.336862 0.3389045 @ 0.000014395 0.000048787 0.000009488 -0.000001447 0.000007155 -0.000008602 -0.000053081 0.000075455 0.000012186 0.000088538 -0.000065353 0.000025810 0.000030252 -0.000008985 -0.000059577 -0.000069798 -0.000030394 0.000029539 -0.000078911 0.000007020 0.000023896 0.000106425 0.000043761 -0.000014183 -0.000016588 0.000001391 -0.000024209 -0.000017137 -0.000079642 0.000027698 -0.000030673 0.000017439 -0.000069670 0.000006361 0.000003517 -0.000001901 0.000002676 -0.000000297 -0.000008759 -0.000034217 -0.000074318 0.000012469 0.000018083 0.000067303 -0.000015745 -0.000010865 0.000013034 -0.000008890 0.000033775 0.000021921 0.000001826 0.000022694 0.000006069 -0.000003991 -0.000029120 0.000026789 -0.000032487 0.000006501 -0.000051881 0.000024242 0.000000756 0.000010369 -0.000002945 -0.000028842 0.000019010 0.000020867 -0.000006107 0.000013579 0.000006757 0.000012698 0.000005864 -0.000020195 0.000024696 -0.000001263 0.000009164 -0.000023436 -0.000000974 -0.000007991 -0.000023883 -0.000011603 -0.000029519 -0.000004901 -0.000007545 0.000017003 0.000005533 -0.000019952 0.000007249 0.000001266 0.000022037 0.000002773 0.000017683 0.000012782 -0.000018543 0.000013822 -0.000004330 0.000014878 0.000019286 -0.000002367 0.000030196 0.000013093 0.000001212 0.000014811 -0.000004335 0.000003489 0.000011176 -0.000012177 0.000024042 0.000009853 -0.000005689 0.000005841 0.000015712 -0.000004026 -0.000006341 -0.000016016 0.000001897 0.000003408 0.000027906 0.000015789 -0.000017729 -0.000002056 -0.000012121 -0.000025355 -0.000006136 0.000001763 -0.000012144 -0.000001976 0.000000035 -0.000006566 -0.000005900 -0.000003740 0.000000331 -0.000004548 0.000007466 -0.000021890 0.000002348 0.000005613 -0.000012674 0.000005992 248.19139999999987 AuxInfo=1/0/N:15,11,9,13,10,17,19,7,8,12,18,14,16,5,20,3,6,4,2,1/CRV:6.3,7.3,11.3,12.3,13.3,15.3/rA:46OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s3;s6s7;s4;s5;s4;s5;s10;s12;s9;s13s14;s14;s16;s17;s2s18s19;s3;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s15;s15;s1;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000066403 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:15,11,9,13,10,17,19,7,8,12,18,14,16,5,20,3,6,4,2,1/CRV:6.3,7.3,11.3,12.3,13.3,15.3/rA:46OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s3;s6s7;s4;s5;s4;s5;s10;s12;s9;s13s14;s14;s16;s17;s2s18s19;s3;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s15;s15;s1;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13301.inp" -scrdir="/scratch/" chk=000066403-Freq.chk nprocshared=8 mem=31GB #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 000066403 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000176 0.000042 0.039987 0.012749 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.678825e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1634.9819566643 252 584 252 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:15,11,9,13,10,17,19,7,8,12,18,14,16,5,20,3,6,4,2,1/CRV:6.3,7.3,11.3,12.3,13.3,15.3/rA:46OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s3;s6s7;s4;s5;s4;s5;s10;s12;s9;s13s14;s14;s16;s17;s2s18s19;s3;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s15;s15;s1;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.133441 0.000000 3.379548 6.839165 0.000000 2.492418 7.850452 1.604588 0.000000 4.364372 6.574581 1.556310 2.701089 0.000000 1.483207 8.926381 2.510701 1.578092 3.854393 0.000000 3.030613 7.746065 1.553250 2.498869 2.609446 2.407806 0.000000 2.478662 8.469456 2.418173 2.487353 3.849186 1.544104 1.540923 0.000000 3.737831 7.294952 2.572785 1.567012 3.608141 2.554167 3.670555 3.386216 0.000000 5.416436 6.246295 2.590486 4.059633 1.554829 4.940933 3.005607 4.487012 4.943166 0.000000 2.643730 8.719220 2.646420 1.548402 2.995415 2.566785 3.524911 3.730151 2.565217 4.485226 0.000000 5.446072 5.778539 2.602017 3.337134 1.554226 4.796610 3.986490 5.015998 3.659999 2.496665 3.443730 0.000000 6.309994 4.938906 3.117955 4.674669 2.575938 5.523353 3.542523 4.835880 5.179442 1.545227 5.445908 3.011369 0.000000 6.494643 4.251275 3.269910 4.216126 2.581191 5.584694 4.566277 5.537459 4.144765 2.898798 4.708826 1.527842 2.569079 0.000000 4.143663 8.461370 4.006257 2.644431 4.944601 3.240937 4.978805 4.426263 1.544755 6.376937 3.040556 4.858305 6.700259 5.431291 0.000000 6.881158 3.714933 3.505204 4.808501 2.954176 5.925872 4.417508 5.495145 4.884054 2.566323 5.550768 2.577478 1.526359 1.425138 6.321488 0.000000 7.448716 3.746842 4.389130 5.021438 3.867821 6.451323 5.780448 6.555487 4.537419 4.311142 5.453568 2.548967 3.853889 1.416335 5.581583 2.442558 0.000000 8.100021 2.404226 4.732569 5.978421 4.356753 7.025194 5.546125 6.485823 5.812786 3.866791 6.833996 3.867985 2.537735 2.455927 7.198880 1.414362 2.803746 0.000000 8.591845 2.481244 5.429120 6.157394 5.031435 7.479300 6.691197 7.412778 5.531192 5.203333 6.759970 3.860914 4.370128 2.471917 6.562547 2.844488 1.410506 2.448698 0.000000 8.876212 1.410584 5.563550 6.566706 5.218867 7.728228 6.581171 7.373878 6.097428 5.012894 7.357890 4.369321 3.842420 2.842203 7.309184 2.454648 2.432235 1.409399 1.415273 0.000000 4.205823 5.944950 1.111869 2.190099 2.164886 3.048459 2.154100 2.741565 2.468515 2.903560 3.454891 2.736641 2.847550 2.859915 4.011313 2.947743 3.844419 3.977370 4.692056 4.738775 0.000000 4.039532 7.605542 2.173230 2.862443 1.107851 3.912699 2.941246 4.136162 4.032148 2.160992 2.624357 2.169532 3.506792 3.497684 5.163243 3.984262 4.695960 5.397847 5.950436 6.233587 3.068177 0.000000 2.117372 9.308035 3.385570 2.232821 4.782842 1.109758 3.390715 2.219699 2.560809 5.921108 3.170168 5.530610 6.361823 6.208003 2.808472 6.608766 6.899058 7.598952 7.857485 8.170248 3.679492 4.901950 0.000000 4.073343 7.338752 2.229580 3.475199 3.007773 3.408120 1.104467 2.215349 4.445364 2.848621 4.553383 4.341998 3.042115 4.627554 5.848064 4.134786 5.889335 5.115582 6.624673 6.282682 2.441907 3.526680 4.293185 0.000000 2.769728 8.575790 2.200774 2.910898 2.791460 2.729861 1.107574 2.179124 4.334858 3.131468 3.486777 4.305210 4.049506 5.138567 5.504113 5.060276 6.416679 6.287672 7.430567 7.365177 3.077800 2.710049 3.811055 1.791615 0.000000 2.647722 9.399377 3.429846 3.464434 4.747853 2.216895 2.234521 1.106571 4.405986 5.225807 4.526558 6.023631 5.614486 6.572284 5.287535 6.431371 7.633411 7.393183 8.466199 8.350105 3.801022 4.911925 2.718856 2.688685 2.519539 0.000000 3.420679 7.906336 2.739216 2.889542 4.251845 2.187215 2.184034 1.108388 3.285570 4.821452 4.346849 5.213140 4.825447 5.447536 4.367437 5.314381 6.334562 6.112262 7.025220 6.918028 2.597997 4.768791 2.459972 2.504605 3.093919 1.787361 0.000000 4.606735 6.459870 2.707919 2.186281 3.336602 3.497818 4.092427 4.155076 1.108253 4.644322 2.905987 2.948468 4.773049 3.278145 2.170849 4.202285 3.493142 5.086714 4.526581 5.227184 2.427678 3.890523 3.650005 4.737349 4.768738 5.235044 4.010593 0.000000 4.096226 7.004158 2.788958 2.186572 4.058280 2.684795 3.617634 3.103762 1.110640 5.165864 3.509126 4.227402 5.130590 4.395591 2.177862 4.867447 4.782910 5.618909 5.553223 5.929456 2.339617 4.657664 2.529623 4.212646 4.480210 4.094375 2.655264 1.765237 0.000000 6.184653 6.443142 3.527070 4.853523 2.170355 5.847177 4.030645 5.522570 5.721295 1.109024 4.997698 2.671272 2.178329 3.131521 7.079545 2.930355 4.448248 4.159453 5.350046 5.220393 3.879322 2.453199 6.841018 3.914567 3.983892 6.241553 5.907042 5.300345 6.064976 0.000000 5.161826 7.104527 2.860307 4.306830 2.204525 4.862287 2.677964 4.215734 5.407677 1.105399 4.756907 3.476375 2.181112 3.963801 6.824538 3.503063 5.380093 4.700451 6.236836 5.942460 3.339503 2.493125 5.906819 2.384281 2.562856 4.753261 4.687032 5.312625 5.563627 1.776369 0.000000 3.744943 8.252960 2.979192 2.205272 2.881487 3.539730 4.166729 4.582259 2.783301 4.412046 1.105123 2.838699 5.341904 4.164815 3.244291 5.213804 4.760811 6.480088 6.126365 6.868521 3.639828 2.553850 4.086017 5.083497 4.190815 5.470329 5.076050 2.698646 3.828691 4.745825 4.905390 0.000000 2.442232 9.236934 2.863839 2.202978 2.968652 2.849599 3.389972 3.812510 3.532969 4.275514 1.101532 3.743042 5.464444 5.122639 4.095569 5.824180 6.047878 7.184119 7.371303 7.860412 3.877171 2.261132 3.662243 4.406809 3.010706 4.440529 4.637049 3.870014 4.361446 4.707433 4.352029 1.795605 0.000000 2.633376 9.574542 3.594262 2.193887 4.094037 2.768691 4.324944 4.193338 2.860133 5.580496 1.102704 4.449229 6.508506 5.665910 2.755192 6.561760 6.267642 7.798046 7.555523 8.235786 4.315312 3.697039 3.046460 5.400695 4.266011 4.871643 4.792488 3.385675 3.812919 6.094303 5.807068 1.787597 1.764655 0.000000 5.202571 6.241735 2.797963 2.966191 2.208497 4.534198 4.313394 5.063165 3.020951 3.479742 2.895649 1.105098 3.985313 2.161384 3.993805 3.416838 2.686466 4.582494 4.076534 4.846763 2.942030 2.589395 5.115315 4.868414 4.655390 6.108603 5.242991 2.231303 3.780552 3.719466 4.360942 2.111429 3.459124 3.754616 0.000000 6.100870 6.201634 3.521474 4.210780 2.169055 5.654506 4.772548 5.916916 4.643689 2.782629 3.982488 1.111078 3.501985 2.158411 5.712688 3.131956 2.989717 4.361797 4.271293 4.820783 3.794701 2.379213 6.440749 5.101882 4.891771 6.867440 6.217246 3.923444 5.297210 2.494040 3.749329 3.236939 4.098887 4.964325 1.767234 0.000000 7.238174 4.997498 4.168982 5.746792 3.522819 6.524328 4.390549 5.723106 6.285464 2.186597 6.465166 3.915134 1.107381 3.376957 7.807353 2.165899 4.547927 2.729684 4.857264 4.101804 3.928853 4.324031 7.388342 3.723338 4.786440 6.394582 5.715409 5.863288 6.204832 2.445121 2.570874 6.344503 6.390781 7.542342 4.952386 4.193052 0.000000 5.965489 5.177414 2.917588 4.469714 2.950977 5.062352 3.028515 4.148757 4.940819 2.182993 5.498967 3.626828 1.109698 3.188666 6.485457 2.152101 4.390442 2.897416 4.814444 4.195315 2.479724 3.909174 5.836485 2.331161 3.730729 4.867472 3.999897 4.717473 4.683359 3.083036 2.440006 5.584059 5.562118 6.497051 4.439592 4.323839 1.767216 0.000000 4.383069 8.852914 4.372288 2.971897 5.021432 3.781328 5.459493 5.102229 2.205145 6.540430 2.787286 4.786090 7.033894 5.552504 1.104460 6.613477 5.648453 7.573790 6.750431 7.637763 4.547123 5.065283 3.518548 6.392816 5.824360 5.958913 5.213551 2.512973 3.106212 7.101449 7.039282 2.763422 3.847443 2.342803 3.797929 5.473395 8.131156 6.977334 0.000000 3.697122 9.350166 4.392425 2.905046 5.499730 2.938575 5.060571 4.226556 2.212069 6.901621 3.310371 5.667201 7.293381 6.315487 1.106306 7.093591 6.589163 8.001630 7.561239 8.215110 4.508405 5.620621 2.218527 5.980848 5.512646 4.908886 4.234180 3.109047 2.594295 7.669116 7.194818 3.808885 4.228763 2.787702 4.876566 6.523483 8.393833 6.967827 1.782844 0.000000 5.177820 8.287246 4.763393 3.583714 5.692487 4.160385 5.780226 5.181052 2.190778 7.060992 4.088167 5.413176 7.187728 5.735289 1.106035 6.625378 5.642023 7.321711 6.449130 7.247470 4.540827 6.040123 3.606152 6.545953 6.420654 6.049157 4.915070 2.526834 2.470716 7.765018 7.587677 4.147736 5.162614 3.832289 4.529158 6.292541 8.281632 6.947969 1.783372 1.784529 0.000000 0.990730 10.805572 4.118217 3.348724 5.188235 2.020933 3.463535 2.643093 4.478704 6.099479 3.629899 6.348683 6.930153 7.326453 4.810694 7.599771 8.303321 8.770712 9.391174 9.595301 4.865067 4.896214 2.385922 4.385515 3.182137 2.400227 3.559469 5.421378 4.664954 6.911781 5.715668 4.732892 3.391111 3.527031 6.148974 7.023716 7.809899 6.474003 5.147087 4.196989 5.781988 0.000000 7.472613 4.640648 4.726853 5.039837 4.206333 6.550005 6.226060 6.902138 4.440293 4.931197 5.235809 2.735616 4.737536 2.172638 5.230429 3.436313 1.097429 3.901171 2.166527 3.424382 4.320860 4.857274 6.923268 6.505910 6.792232 7.999785 6.746244 3.337853 4.874789 5.007022 5.995124 4.405533 5.916995 5.930443 2.473885 3.048397 5.492064 5.275710 5.122224 6.296680 5.253136 8.375258 0.000000 8.610018 2.590247 5.297965 6.656654 5.000496 7.541344 5.849609 6.797314 6.582871 4.241258 7.604193 4.760619 2.747293 3.454890 8.017858 2.186886 3.899257 1.095705 3.431306 2.159623 4.541292 6.033474 8.135485 5.227280 6.590874 7.601327 6.381539 5.964266 6.271892 4.559806 4.890461 7.348880 7.875633 8.586284 5.547134 5.232193 2.583690 2.922120 8.468125 8.746281 8.151798 9.199669 4.996648 0.000000 9.394650 2.751978 6.354892 6.918836 6.000319 8.259221 7.667950 8.292299 6.118987 6.268443 7.461645 4.731287 5.468015 3.463282 6.963285 3.942439 2.182740 3.447616 1.097977 2.190466 5.607492 6.871759 8.540381 7.649910 8.420877 9.361177 7.859299 5.083343 6.152335 6.377547 7.313321 6.765046 8.151730 8.167930 4.774791 5.078574 5.935964 5.887561 7.105522 8.001664 6.702571 10.205889 2.498536 4.339940 0.000000 10.674230 0.989203 7.437092 8.310966 7.176727 9.445441 8.450729 9.106304 7.611974 6.992151 9.121383 6.226692 5.768921 4.722088 8.649965 4.436297 3.935103 3.241697 2.538318 1.986796 6.536526 8.181489 9.756452 8.125587 9.290494 10.073197 8.521420 6.719958 7.357031 7.153668 7.904549 8.584942 9.714135 9.918428 6.560129 6.618815 5.895641 6.032706 8.998076 9.585394 8.373271 11.375545 4.657418 3.561107 2.387298 0.000000 C18H26O2 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 0 248.19139999999987 AuxInfo=1/0/N:15,11,9,13,10,17,19,7,8,12,18,14,16,5,20,3,6,4,2,1/CRV:6.3,7.3,11.3,12.3,13.3,15.3/rA:46OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s3;s6s7;s4;s5;s4;s5;s10;s12;s9;s13s14;s14;s16;s17;s2s18s19;s3;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s15;s15;s1;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6147462 0.1935407 0.1744398 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= 74418 LenC2= 13499 LenP2D= 43323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.02D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 245 245 245 245 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -850.373528089318 -850.487808005145 -0.114279915827 -850.793689410483 -0.305881405338 -850.805638977186 -0.011949566703 -850.816065198836 -0.010426221650 -850.817251431909 -0.001186233073 -850.817299493493 -0.000048061584 -850.817306130894 -0.000006637401 -850.817367991829 -0.000061860935 -850.817368647419 -0.000000655590 -850.817368642898 0.000000004521 -850.817369031813 -0.000000388915 -850.817369045493 -0.000000013680 -850.817369046333 -0.000000000839 -850.817369046448 -0.000000000116 -850.817369046463 -0.000000000015 -850.817369046 16 8.463460201745e+02 -5.250258616789e+03 1.918113270903e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429499. IVT= 213106 IEndB= 213106 NGot= 4160749568 MDV= 3652417082 LenX= 3652417082 LenY= 3652353137 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= 31878 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516229711. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 2.74D+02 8.73D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 5.33D+01 2.11D+00. 138 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.88D-01 3.94D-02. 138 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 6.83D-05 5.99D-04. 63 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 5.86D-09 7.40D-06. 3 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 4.98D-13 1.21D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 5.56D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 620 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.399 -14.109 193.232 17.476 8.930 157.492 354.924 -30.607 344.934 56.691 29.073 290.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3614.100S 2017-05-30T22:51:10.000+02:00 -18.78559 -18.74972 -9.95911 -9.93850 -9.90648 -9.90289 -9.90172 -9.89962 -9.89915 -9.89291 -9.89251 -9.89152 -9.88993 -9.88911 -9.88763 -9.88618 -9.88565 -9.88206 -9.87662 -9.86395 -0.96189 -0.91671 -0.78011 -0.75999 -0.72702 -0.69391 -0.69096 -0.66622 -0.64808 -0.63756 -0.61771 -0.58470 -0.56538 -0.55555 -0.54065 -0.53566 -0.51544 -0.48721 -0.46913 -0.45534 -0.44226 -0.42857 -0.42309 -0.41071 -0.40917 -0.39357 -0.38806 -0.38060 -0.37153 -0.36742 -0.36127 -0.35743 -0.34750 -0.34494 -0.33537 -0.32866 -0.32602 -0.32209 -0.31972 -0.31305 -0.30327 -0.30154 -0.29363 -0.28982 -0.28151 -0.27345 -0.27082 -0.26504 -0.26296 -0.25249 -0.24996 -0.24257 -0.21216 -0.20909 -0.18400 -0.03359 -0.01558 0.03739 0.04627 0.07893 0.08166 0.08335 0.09401 0.10030 0.10180 0.10412 0.11450 0.11749 0.11895 0.12301 0.13735 0.13997 0.14160 0.14412 0.14892 0.15346 0.15503 0.15946 0.16576 0.16776 0.17068 0.17811 0.18121 0.18733 0.18871 0.19346 0.19734 0.19953 0.20542 0.20853 0.21735 0.22066 0.22728 0.23114 0.23445 0.23933 0.24658 0.25212 0.26091 0.26941 0.27688 0.28060 0.28456 0.29518 0.30028 0.31014 0.31536 0.32582 0.33188 0.33611 0.33938 0.34519 0.35158 0.35558 0.36533 0.36684 0.37232 0.37787 0.38911 0.39472 0.39802 0.40586 0.40862 0.41444 0.41926 0.42321 0.42710 0.42999 0.43998 0.44811 0.45174 0.45992 0.46983 0.47317 0.48667 0.48927 0.49595 0.50021 0.50767 0.52304 0.52594 0.53514 0.55486 0.55719 0.57306 0.57663 0.60086 0.60734 0.60917 0.63587 0.64986 0.65541 0.67343 0.67688 0.70469 0.71151 0.71700 0.74608 0.75559 0.76528 0.79943 0.80601 0.81716 0.83282 0.85425 0.89036 0.90114 0.91814 0.91866 0.92996 0.94688 0.95233 0.96161 0.98585 0.99346 1.00386 1.00643 1.01460 1.03352 1.03869 1.05109 1.07358 1.08457 1.09915 1.10416 1.11448 1.12140 1.12805 1.15195 1.15484 1.16270 1.18128 1.19321 1.20196 1.22316 1.22770 1.25029 1.27829 1.28881 1.30837 1.31505 1.32054 1.36767 1.38920 1.44368 1.46277 1.46582 1.50766 1.53827 1.61075 1.73034 1.77275 22.32082 22.47071 22.53932 22.57594 22.58385 22.60240 22.62538 22.64851 22.66160 22.67230 22.69802 22.70590 22.71570 22.71829 22.73354 22.73972 22.75527 22.80689 41.52601 41.53570 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O 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 -0.455408 -0.440147 -0.096093 0.369297 -0.119996 -0.175576 -0.488806 -0.520612 -0.480648 -0.463280 -0.799037 -0.601156 -0.569866 0.317926 -0.725298 0.305886 -0.396254 -0.523649 -0.416934 0.282939 0.237729 0.221046 0.208033 0.224124 0.217425 0.225026 0.202564 0.226406 0.203538 0.209040 0.217171 0.198718 0.237572 0.237063 0.216684 0.219460 0.221912 0.227963 0.229050 0.214938 0.212591 0.334049 0.230680 0.255515 0.217187 0.351227 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C C C C C C C C C -0.121358 -0.088921 0.141636 0.369297 0.101050 0.032457 -0.047256 -0.093022 -0.050704 -0.037069 -0.125684 -0.165012 -0.119991 0.317926 -0.068719 0.305886 -0.165575 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