Gaussian 09 GINC-KIMIK2031 CBGUSER 000146797 EM64L-G09RevD.01 20-Jul-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 288.2121999999998 0 1 AuxInfo=1/0/N:11,12,13,22,23,20,21,9,10,6,7,8,4,17,19,14,15,18,16,5,1,3,2/E:(1,2,3)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:47OO1O1CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s6s8;s7s8;s5;s5;s5;s8;s1s14;s2s14;s15;s3s16;s17s18;s17;s19;s20;s21s22;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3516.inp" -scrdir="/scratch/" chk=000146797.chk nprocshared=4 mem=7GB #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 000146797 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 17 17 18 19 20 20 21 21 22 22 23 15 43 16 18 5 6 7 24 11 12 13 9 25 26 10 27 28 9 10 14 29 30 31 32 33 34 35 36 37 38 39 40 41 42 15 16 17 18 19 20 19 21 22 44 23 45 23 46 47 1.3823 0.9677 1.2234 1.221 1.5277 1.5341 1.5341 1.0998 1.538 1.5381 1.538 1.5282 1.0939 1.0945 1.5282 1.0946 1.0938 1.5339 1.5331 1.4976 1.0945 1.0933 1.0979 1.0981 1.0934 1.0945 1.0967 1.0957 1.0927 1.0927 1.0985 1.0958 1.0967 1.0946 1.3483 1.49 1.4797 1.4978 1.4004 1.4061 1.4681 1.4007 1.3982 1.0877 1.3916 1.0866 1.391 1.0863 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 5 6 6 7 4 4 4 11 11 12 4 4 4 9 9 25 4 4 4 10 10 27 9 9 9 10 10 14 6 6 6 8 8 30 7 7 7 8 8 32 5 5 5 34 34 35 5 5 5 37 37 38 5 5 5 40 40 41 8 8 15 1 1 14 2 2 14 15 15 19 3 3 16 17 17 18 17 17 22 19 19 23 20 20 23 21 21 22 1 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 43 6 7 24 7 24 24 11 12 13 12 13 13 9 25 26 25 26 26 10 27 28 27 28 28 10 14 29 14 29 29 8 30 31 30 31 31 8 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 15 16 16 14 17 17 14 18 18 19 20 20 16 19 19 18 21 21 22 44 44 23 45 45 23 46 46 22 47 47 110.5903 110.6599 110.6796 109.1103 110.8207 107.7326 107.7296 109.7431 109.7554 109.7531 109.1916 109.184 109.1958 111.6726 112.1233 111.5029 106.7983 107.182 107.2653 111.7184 111.489 112.1105 107.181 106.7879 107.2563 110.9476 111.0198 106.5492 110.5021 106.3526 111.31 111.5674 107.2263 108.7928 113.4414 109.5531 106.0183 111.5912 108.7537 107.1434 109.6151 113.4762 106.0129 112.7247 110.6818 111.3781 106.0736 108.4544 107.2409 113.8121 113.8129 109.1055 108.8924 105.2669 105.2585 111.3793 110.6859 112.7231 107.2382 108.4524 106.0744 126.3961 114.4766 119.1262 123.2771 113.9065 122.8158 123.3406 117.6257 119.0335 120.946 121.4837 117.5703 118.0651 122.9993 118.9356 119.1389 121.5642 119.2969 121.1514 121.2272 117.6213 119.7658 121.3066 118.9276 120.1699 119.8599 119.9702 119.7783 120.1143 120.1073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 6 6 6 7 7 7 24 24 24 5 5 5 7 7 7 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 12 12 12 13 13 13 4 4 4 11 11 11 13 13 13 4 4 4 11 11 11 12 12 12 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 10 10 10 14 14 14 29 29 29 9 9 9 14 14 14 29 29 29 9 9 10 10 29 29 8 8 16 16 8 8 15 15 1 1 14 14 2 2 14 14 15 15 20 20 15 15 19 19 3 3 16 16 17 17 18 18 17 17 44 44 19 19 45 45 20 20 46 46 1 1 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 15 15 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 14 17 11 12 13 11 12 13 11 12 13 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 8 30 31 8 30 31 8 30 31 8 32 33 8 32 33 8 32 33 6 30 31 6 30 31 6 30 31 7 32 33 7 32 33 7 32 33 15 16 15 16 15 16 1 17 1 17 2 18 2 18 19 20 19 20 3 19 3 19 18 21 18 21 22 44 22 44 17 21 17 21 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 47 -2.5211 177.2032 178.3687 -61.6314 58.3797 -58.3765 61.6234 -178.3655 60.0001 -180.0 -59.9888 178.0024 58.1837 -62.1153 54.8292 -64.9895 174.7115 -62.7938 177.3874 57.0884 -177.9371 62.1602 -58.1087 -54.7753 -174.678 65.0531 62.8496 -57.0531 -177.3219 70.9149 -170.4679 -51.2594 -49.428 69.1892 -171.6022 -168.75 -50.1328 69.0757 62.7741 -62.7898 179.9972 -176.8906 57.5455 -59.6675 -57.5759 176.8602 59.6472 51.2358 170.4445 -70.9356 -69.0932 50.1154 168.7354 171.5873 -69.2041 49.4159 -55.3081 69.4704 -176.282 67.5991 -167.6224 -53.3748 -177.7018 -52.9233 61.3243 55.2008 176.2412 -69.5792 177.6048 -61.3548 52.8249 -67.7118 53.3286 167.5082 54.9014 -66.3287 175.4309 178.1904 56.9604 -61.28 -60.4554 178.3146 60.0741 -54.8351 -175.3725 66.3294 -178.4214 61.0413 -57.2568 60.6438 -59.8936 -178.1917 118.3598 -62.0426 -118.0957 61.502 -0.1581 179.4396 -1.339 178.9609 179.0802 -0.6199 1.3113 -178.8446 -179.0594 0.7846 -179.5185 0.5131 0.2073 -179.7612 -0.7247 179.3054 179.4223 -0.5476 0.0431 -179.9796 -179.9872 -0.0099 179.9644 -0.0003 -0.0051 -179.9698 -179.824 0.1982 0.1444 -179.8335 0.0204 -179.9912 179.9977 -0.0139 0.0096 -179.9893 179.9756 -0.0234 -0.0156 179.9837 179.9957 -0.0049 0.0009 -179.9984 179.9999 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 14677 LenP2D= 46114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.21D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00256 0.00263 0.00366 0.00480 0.00556 0.00567 0.00804 0.00919 0.01321 0.01529 0.01617 0.01824 0.01852 0.01887 0.01907 0.02008 0.02059 0.02089 0.02129 0.02137 0.02159 0.02179 0.02203 0.03110 0.03594 0.03756 0.03946 0.04085 0.04374 0.04440 0.04483 0.04793 0.04861 0.04989 0.05044 0.05203 0.05302 0.05321 0.05322 0.05507 0.05525 0.05528 0.05534 0.05740 0.05871 0.06291 0.07116 0.07909 0.08105 0.08223 0.08373 0.08598 0.09006 0.11903 0.13457 0.14079 0.14405 0.15367 0.15818 0.15938 0.15985 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16020 0.16060 0.16687 0.18327 0.20630 0.21985 0.22585 0.24204 0.24501 0.24808 0.24952 0.25001 0.25012 0.25599 0.26956 0.27686 0.27733 0.28226 0.28263 0.28698 0.28729 0.29026 0.29276 0.30474 0.31878 0.32206 0.32968 0.33587 0.33725 0.33873 0.33904 0.34034 0.34051 0.34116 0.34158 0.34174 0.34198 0.34289 0.34291 0.34295 0.34364 0.34374 0.34383 0.34463 0.34486 0.34503 0.35022 0.35188 0.35228 0.35260 0.35322 0.35345 0.40763 0.41526 0.42457 0.44799 0.45777 0.46679 0.46854 0.48442 0.53206 0.56836 0.86017 0.93611 RFO step: Lambda=-6.29162586D-07. 1 2 3 0.00191282 0.00000247 0.00000000 0.00000200 0.00000046 0.00000046 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 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 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1.89757 1.95460 1.91102 1.92943 1.90944 1.89307 1.86395 1.95499 1.92959 1.91065 1.89333 1.90920 1.86372 1.92520 1.96538 1.84057 1.96587 1.84016 1.91822 1.94454 1.91663 1.92166 1.89064 1.91565 1.87309 1.94414 1.92165 1.91680 1.91559 1.89085 1.87321 1.95848 1.92371 1.93825 1.87346 1.88506 1.88197 1.95126 1.95156 1.92014 1.88712 1.87532 1.87518 1.93890 1.92352 1.95790 1.88186 1.88527 1.87348 2.13595 2.07792 2.06931 2.14406 1.96003 2.17910 2.14539 2.06041 2.07739 2.08519 2.11440 2.08360 2.08735 2.13526 2.06058 2.09480 2.09598 2.09240 2.09634 2.07911 2.10773 2.09956 2.06183 2.12180 2.10259 2.08754 2.09306 2.08829 2.09784 2.09705 0.00028 -3.14157 3.06297 -1.10718 1.00558 -1.02619 1.08684 -3.08358 1.01865 3.13169 -1.03874 -3.04817 1.11384 -0.93502 0.99313 -1.12804 3.10629 -1.01424 -3.13541 1.09891 3.04756 0.93370 -1.11474 -0.99340 -3.10726 1.12747 1.01352 -1.10034 3.13440 1.16977 -3.02650 -0.94200 -0.98019 1.10673 -3.09196 -3.03179 -0.94488 1.13962 1.05352 -1.06527 3.13571 -3.10733 1.05707 -1.02514 -1.06940 3.09500 1.01279 0.92822 3.01287 -1.18388 -1.15288 0.93178 3.01821 3.07827 -1.12026 0.96617 -0.99378 1.10095 -3.12345 1.12829 -3.06016 -1.00138 -3.12782 -1.03308 1.02570 0.99384 3.12315 -1.10101 3.12850 -1.02538 1.03365 -1.12787 1.00143 3.06046 0.95113 -1.15888 3.08427 -3.11947 1.05369 -0.98634 -1.02761 -3.13763 1.10553 -0.95094 -3.08374 1.15917 3.11994 0.98714 -1.05313 1.02807 -1.10474 3.13818 2.04292 -1.09749 -2.04959 1.09319 -0.00344 3.13934 0.00018 -3.14113 3.14059 -0.00071 0.00168 -3.14005 -3.13877 0.00268 3.14095 -0.00046 -0.00090 3.14087 -0.00274 3.13834 3.13898 -0.00312 0.00038 -3.14129 -3.14139 0.00013 3.14140 -0.00018 -0.00001 -3.14159 -3.14055 0.00112 0.00156 -3.13995 -0.00014 3.14148 3.14137 -0.00019 -0.00009 3.14149 3.14149 -0.00012 0.00004 -3.14149 -3.14158 0.00006 0.00007 -3.14158 -3.14151 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000024 0.007761 0.001913 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.701595e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 17 17 18 19 20 20 21 21 22 22 23 15 43 16 18 5 6 7 24 11 12 13 9 25 26 10 27 28 9 10 14 29 30 31 32 33 34 35 36 37 38 39 40 41 42 15 16 17 18 19 20 19 21 22 44 23 45 23 46 47 1.3936 0.9934 1.2714 1.2617 1.578 1.5535 1.5535 1.1141 1.5556 1.5533 1.5555 1.5469 1.1106 1.1053 1.5469 1.1053 1.1106 1.5564 1.5565 1.5271 1.1203 1.1048 1.1077 1.1077 1.1048 1.1047 1.1064 1.1069 1.1056 1.1055 1.1065 1.1069 1.1064 1.1048 1.3917 1.4715 1.4747 1.5582 1.4255 1.4166 1.4896 1.4148 1.4124 1.0926 1.4105 1.0948 1.4157 1.0952 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 5 5 5 6 6 7 4 4 4 11 11 12 4 4 4 9 9 25 4 4 4 10 10 27 9 9 9 10 10 14 6 6 6 8 8 30 7 7 7 8 8 32 5 5 5 34 34 35 5 5 5 37 37 38 5 5 5 40 40 41 8 8 15 1 1 14 2 2 14 15 15 19 3 3 16 17 17 18 17 17 22 19 19 23 20 20 23 21 21 22 1 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 43 6 7 24 7 24 24 11 12 13 12 13 13 9 25 26 25 26 26 10 27 28 27 28 28 10 14 29 14 29 29 8 30 31 30 31 31 8 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 15 16 16 14 17 17 14 18 18 19 20 20 16 19 19 18 21 21 22 44 44 23 45 45 23 46 46 22 47 47 110.3591 114.0318 114.0063 105.8084 108.725 106.8557 106.8895 109.7003 112.2907 109.7351 108.758 107.5027 108.7283 111.9878 109.4932 110.5489 109.394 108.4798 106.7921 112.0094 110.5535 109.479 108.4883 109.3834 106.7807 110.2984 112.6172 105.453 112.6297 105.4379 109.9101 111.4023 109.8172 110.1135 108.3195 109.7634 107.3205 111.389 110.1134 109.8204 109.7595 108.3268 107.3281 112.2089 110.2118 111.0607 107.3424 108.0103 107.8288 111.7993 111.8134 110.0166 108.1157 107.453 107.4457 111.089 110.2058 112.1824 107.8231 108.0192 107.3433 122.3742 119.0627 118.563 122.8346 112.31 124.8554 122.9397 118.0359 119.0243 119.471 121.1494 119.3795 119.5929 122.3446 118.0619 120.0243 120.0903 119.8855 120.1123 119.1193 120.7684 120.2949 118.1291 121.576 120.4716 119.6064 119.9221 119.6514 120.1985 120.1501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 = -0.0001|-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 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 43 43 6 6 6 7 7 7 24 24 24 5 5 5 7 7 7 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 12 12 12 13 13 13 4 4 4 11 11 11 13 13 13 4 4 4 11 11 11 12 12 12 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 10 10 10 14 14 14 29 29 29 9 9 9 14 14 14 29 29 29 9 9 10 10 29 29 8 8 16 16 8 8 15 15 1 1 14 14 2 2 14 14 15 15 20 20 15 15 19 19 3 3 16 16 17 17 18 18 17 17 44 44 19 19 45 45 20 20 46 1 1 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 15 15 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 14 17 11 12 13 11 12 13 11 12 13 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 8 30 31 8 30 31 8 30 31 8 32 33 8 32 33 8 32 33 6 30 31 6 30 31 6 30 31 7 32 33 7 32 33 7 32 33 15 16 15 16 15 16 1 17 1 17 2 18 2 18 19 20 19 20 3 19 3 19 18 21 18 21 22 44 22 44 17 21 17 21 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 0.0294 -179.9701 175.659 -63.2812 57.7652 -58.6538 62.4061 -176.5476 58.5163 179.5762 -59.3775 -174.6624 63.8163 -53.5699 56.9128 -64.6085 178.0053 -58.1262 -179.6475 62.9663 174.6462 53.525 -63.8414 -56.9146 -178.0359 64.5978 58.1024 -63.0189 179.6148 67.0537 -173.3817 -53.9496 -56.1138 63.4508 -177.1171 -173.672 -54.1074 65.3247 60.4578 -60.9275 179.7652 -177.9423 60.6723 -58.635 -61.1654 177.4493 58.142 53.3584 172.7976 -67.658 -65.8936 53.5456 173.09 176.5289 -64.032 55.5125 -56.9608 63.045 -178.9869 64.6175 -175.3766 -57.4085 -179.2414 -59.2355 58.7326 56.9427 178.9547 -63.0659 179.2489 -58.7391 59.2403 -64.6246 57.3874 175.3667 54.5191 -66.3675 176.7473 -178.7165 60.3969 -56.4883 -58.8539 -179.7405 63.3744 -54.5007 -176.7172 66.3865 178.7419 56.5253 -60.3709 58.8819 -63.3346 179.7691 117.0119 -62.9464 -117.4791 62.5626 -0.2392 179.8025 -0.0043 -180.0048 179.9542 -0.0463 -0.0306 -179.9359 -179.9905 0.1042 179.9578 -0.0069 -0.0417 179.9936 -0.2505 180.0102 179.6595 -0.0798 0.0652 -179.946 -179.9695 0.0193 179.9598 -0.0307 -0.0048 -179.9954 -179.7375 0.2737 -0.0058 -179.9946 -0.0213 179.9913 179.9674 -0.02 -0.0076 179.9976 179.9827 -0.0121 0.0088 -179.9874 -180.0043 -0.0004 0.0057 -179.9981 -179.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2121999999998 AuxInfo=1/0/N:11,12,13,22,23,20,21,9,10,6,7,8,4,17,19,14,15,18,16,5,1,3,2/E:(1,2,3)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:47OO1O1CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s6s8;s7s8;s5;s5;s5;s8;s1s14;s2s14;s15;s3s16;s17s18;s17;s19;s20;s21s22;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.786001 0.000000 5.472734 2.639600 0.000000 5.830777 4.198365 6.816486 0.000000 7.057316 5.696235 8.326276 1.527664 0.000000 5.131594 4.106367 6.579795 1.534121 2.518142 0.000000 5.139099 4.106794 6.551110 1.534111 2.518433 2.525889 0.000000 2.995912 2.803841 4.847791 2.969913 4.372841 2.532078 2.531828 0.000000 4.061980 2.924923 5.193176 2.533842 3.882485 1.528156 2.952366 1.533899 0.000000 4.070263 2.926720 5.157500 2.534597 3.883181 2.952804 1.528248 1.533073 2.526777 0.000000 7.993985 6.265774 8.855398 2.507343 1.538047 3.874385 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1.17434 0.81396 0.75306 0.55187 0.92264 0.96308 0.74517 0.02550 0.22292 0.22933 1.17435 0.81393 0.75656 0.55138 0.92450 0.97325 0.72943 0.05469 0.18940 0.20686 1.17439 0.81406 0.75818 0.52445 0.94015 0.94135 0.73827 0.06851 0.03683 0.23260 1.17437 0.81408 0.75554 0.53030 0.95413 0.92636 0.74928 0.14627 -0.04625 0.23574 0.52058 0.24272 0.52284 0.27098 0.52178 0.24861 0.52176 0.24841 0.52284 0.27031 0.52732 0.31993 0.51520 0.21173 0.52048 0.27576 0.52026 0.27419 0.51541 0.21275 0.51767 0.25728 0.51535 0.27220 0.51549 0.26520 0.51835 0.25666 0.51834 0.25651 0.51476 0.26961 0.51547 0.26522 0.51537 0.27211 0.51766 0.25740 0.48923 0.15045 0.51572 0.19970 0.51401 0.19025 0.51926 0.23783 0.51956 0.23394 -0.5431 -5.1490 -0.0207 5.1776 -117.4476 -146.8604 -138.0943 5.2778 -0.1401 0.3909 16.6865 -12.7263 -3.9602 5.2778 -0.1401 0.3909 -251.0744 -42.6035 -0.5087 -20.8338 -10.0853 1.1960 -22.5065 9.1060 -0.6045 0.1613 -10603.8499 -1560.4600 -627.5317 99.1686 -9.1028 102.4305 2.5794 -0.0293 -0.7770 -2163.4755 -2141.0857 -348.0080 -1.2422 -1.1135 -17.3892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:11,12,13,22,23,20,21,9,10,6,7,8,4,17,19,14,15,18,16,5,1,3,2/E:(1,2,3)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:47OO1O1CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s6s8;s7s8;s5;s5;s5;s8;s1s14;s2s14;s15;s3s16;s17s18;s17;s19;s20;s21s22;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.849545 0.000000 5.544482 2.778994 0.000000 5.792933 4.517427 7.239506 0.000000 7.122817 6.038749 8.787910 1.578023 0.000000 5.058788 4.381912 6.921634 1.553520 2.626840 0.000000 5.063906 4.376832 6.915845 1.553536 2.626473 2.525166 0.000000 2.967439 2.916935 5.024386 3.028215 4.531661 2.563719 2.563538 0.000000 4.053873 3.123100 5.465411 2.570189 3.994222 1.546907 2.973614 1.556450 0.000000 4.060320 3.116253 5.458207 2.570518 3.994185 2.974064 1.546894 1.556490 2.554612 0.000000 8.061804 6.550110 9.291070 2.562213 1.555570 3.972726 3.077924 5.410787 5.125243 4.459555 0.000000 7.111480 7.056205 9.708541 2.600490 1.553342 3.175599 3.166378 4.989417 4.622076 4.615774 2.527196 0.000000 8.051181 6.558857 9.299910 2.562737 1.555542 3.070209 3.973417 5.407802 4.455275 5.127138 2.508983 2.526705 0.000000 2.445869 2.411668 3.750304 4.455766 6.002454 3.931347 3.931351 1.527123 2.565700 2.565920 6.798382 6.516537 6.796558 0.000000 1.393578 3.638678 4.157365 5.585785 7.068357 4.929168 4.931721 2.558340 3.636199 3.639773 7.921060 7.357209 7.915263 1.391745 0.000000 3.767702 1.271388 2.441671 4.976377 6.552155 4.615314 4.612951 2.584655 3.178975 3.175780 7.192712 7.343774 7.196279 1.471462 2.461800 0.000000 2.382635 4.209567 3.684112 6.960211 8.476927 6.301960 6.304095 3.945294 4.908102 4.910931 9.281101 8.823325 9.276364 2.541150 1.474660 2.939218 0.000000 4.282765 2.430383 1.261727 6.534581 8.110180 6.115747 6.113416 4.011545 4.624779 4.621854 8.720929 8.882122 8.724745 2.611149 2.896297 1.558208 2.524996 0.000000 3.703939 3.754599 2.412845 7.355816 8.924840 6.794511 6.794283 4.500069 5.301127 5.300940 9.628339 9.489445 9.628006 2.972996 2.504971 2.613544 1.425450 1.489573 0.000000 2.737533 5.625906 4.864064 8.097775 9.559279 7.370328 7.374001 5.073829 6.058317 6.062833 10.406721 9.737856 10.399031 3.815782 2.518438 4.355172 1.416597 3.818852 2.453559 0.000000 4.842735 4.939344 2.874081 8.757418 10.329576 8.186674 8.186209 5.914545 6.677518 6.677027 11.007435 10.903771 11.007621 4.387590 3.804140 3.916575 2.460884 2.514118 1.414836 2.829789 0.000000 4.149932 6.468775 5.099407 9.383873 10.877375 8.665612 8.668551 6.357058 7.287722 7.291256 11.688917 11.116866 11.682481 4.991597 3.809233 5.234155 2.451408 4.314169 2.824604 1.412446 2.443253 0.000000 5.025081 6.187400 4.283446 9.680586 11.228885 9.029593 9.030688 6.715859 7.558599 7.559960 11.965750 11.650300 11.962904 5.226921 4.315603 5.063585 2.841072 3.811248 2.450435 2.455052 1.410492 1.415708 0.000000 6.274681 4.008284 6.786805 1.114096 2.165465 2.158321 2.158788 3.333441 2.758588 2.759350 2.728102 3.521443 2.736159 4.545378 5.824320 4.726303 7.085566 6.254465 7.264121 8.333087 8.625384 9.536702 9.670824 0.000000 4.803190 5.186682 7.578922 2.190538 2.903449 1.110640 2.794654 2.839824 2.183448 3.379570 4.332950 2.863882 3.489397 4.240800 4.984679 5.199424 6.413304 6.647647 7.116883 7.319267 8.507020 8.673313 9.204102 3.084710 0.000000 5.912999 4.881147 7.392246 2.200121 2.838035 1.105296 3.497744 3.509155 2.167603 3.980076 4.253822 3.481370 2.673869 4.726056 5.733671 5.240440 7.032330 6.687977 7.435925 8.110199 8.789230 9.361385 9.667912 2.516543 1.778904 0.000000 5.920640 4.873747 7.383346 2.200216 2.837302 3.497812 1.105326 3.509140 3.979805 2.167725 2.682960 3.466480 4.258695 4.726347 5.737668 5.237254 7.035884 6.684707 7.435904 8.116153 8.788829 9.366308 9.669973 2.517521 3.810779 4.361196 0.000000 4.808638 5.182153 7.573390 2.190353 2.902971 2.794344 1.110618 2.839482 3.378978 2.183283 3.502511 2.853202 4.328486 4.240678 4.987172 5.197156 6.415378 6.645347 7.116574 7.323000 8.506483 8.676270 9.205139 3.084904 2.604079 3.810553 1.778779 0.000000 2.491453 4.011611 5.906983 3.328610 4.632197 2.735897 2.735667 1.120264 2.146323 2.146152 5.613885 4.728088 5.607162 2.179976 2.656642 3.515038 4.131297 4.791058 4.987619 5.014598 6.371002 6.388818 6.972094 3.939224 2.547924 3.738201 3.737961 2.547480 0.000000 4.763394 2.422746 4.912024 2.839665 4.276098 2.184591 3.383374 2.173531 1.104846 2.824039 5.231176 5.205169 4.556949 2.798508 4.052404 2.857368 5.138836 4.286640 5.231035 6.415557 6.555349 7.527836 7.593015 2.570685 3.097415 2.495149 4.213828 4.059109 3.062797 0.000000 3.872573 3.655150 5.595590 3.528542 4.808576 2.190514 3.975425 2.194410 1.107684 3.515976 6.072476 5.257959 5.090332 2.791595 3.555292 3.477093 4.722374 4.708265 5.194322 5.753547 6.505987 6.955744 7.284819 3.774091 2.505984 2.497791 5.024757 4.198638 2.492853 1.782232 0.000000 3.883947 3.645556 5.584018 3.528765 4.808273 3.975642 2.190494 2.194386 3.515912 1.107673 5.097676 5.248120 6.074055 2.792087 3.561587 3.472453 4.727546 4.703739 5.194286 5.761743 6.505438 6.962204 7.287471 3.775016 4.198898 5.024867 2.497960 2.505655 2.492309 3.834312 4.358748 0.000000 4.768989 2.413645 4.903632 2.840278 4.276341 3.384168 2.184604 2.173645 2.824311 1.104822 4.556679 5.199605 5.237630 2.798672 4.055625 2.853641 5.141497 4.283269 5.230700 6.419821 6.554678 7.531210 7.594249 2.571881 4.059933 4.214418 2.495352 3.097292 3.062721 2.644357 3.834467 1.782291 0.000000 7.808057 6.641459 9.293650 2.888585 2.222461 4.354271 2.809631 5.343185 5.375826 4.207919 1.104727 2.765132 3.495905 6.699165 7.735748 7.175911 9.087245 8.670903 9.494202 10.155333 10.861857 11.439214 11.764069 3.195371 4.584562 4.866343 2.137527 3.099350 5.459041 5.574757 6.363568 4.625464 4.415238 0.000000 9.047713 7.612293 10.365283 3.528422 2.198482 4.802910 4.125632 6.449144 6.075301 5.549212 1.106449 2.795878 2.694450 7.865369 8.968529 8.275322 10.347304 9.808159 10.716647 11.452247 12.099852 12.750599 13.051046 3.709790 5.068820 4.929161 3.721747 4.410911 6.585965 6.195059 6.960637 6.165485 5.661413 1.781391 0.000000 8.306480 6.115600 8.836315 2.764885 2.209634 4.215187 3.341890 5.492781 5.159006 4.465572 1.106879 3.504498 2.801853 6.751109 7.979287 6.916869 9.257968 8.402302 9.441167 10.470733 10.782570 11.688384 11.834170 2.465883 4.815220 4.426741 2.863305 4.047187 5.904848 5.030507 6.160138 5.153540 4.289554 1.789344 1.788675 0.000000 6.720545 7.087705 9.651711 2.876418 2.215994 2.864765 3.554809 4.832098 4.320109 4.810971 3.509595 1.105567 2.798832 6.330967 7.065519 7.259420 8.529836 8.763881 9.273529 9.373612 10.677596 10.761350 11.357267 3.868100 2.275386 3.066101 4.129035 3.121672 4.445279 5.037688 4.745170 5.491794 5.479050 3.807022 3.803675 4.383504 0.000000 6.737826 7.087813 9.652094 2.880338 2.216143 3.574766 2.858051 4.841934 4.827268 4.317281 2.795561 1.105529 3.509141 6.339840 7.078083 7.263667 8.541381 8.768096 9.281264 9.387758 10.684955 10.774335 11.367189 3.867176 3.150078 4.151990 3.045254 2.273246 4.459432 5.490522 5.514253 4.737670 5.031952 2.576759 3.183334 3.805193 1.790125 0.000000 8.188736 8.066316 10.754240 3.557066 2.194028 4.173576 4.169184 6.091097 5.664891 5.661705 2.751808 1.106468 2.747122 7.617980 8.462075 8.412941 9.929077 9.958338 10.590939 10.832462 12.005565 12.215445 12.756705 4.343707 3.876978 4.302693 4.294956 3.872011 5.827861 6.191843 6.271802 6.266510 6.189054 3.066831 2.561370 3.787836 1.783347 1.783234 0.000000 8.288537 6.119248 8.839517 2.761402 2.209967 3.320634 4.218119 5.483073 4.448196 5.160792 2.807197 3.504098 1.106877 6.742159 7.965992 6.913968 9.245551 8.399528 9.433503 10.455156 10.775406 11.673977 11.823576 2.471492 4.023160 2.832606 4.439546 4.812731 5.891685 4.276696 5.129767 6.164141 5.037931 3.848827 3.098135 2.646579 3.804781 4.383623 3.786453 0.000000 9.041194 7.616964 10.370566 3.528206 2.198369 4.122078 4.803001 6.447456 5.546816 6.075971 2.689812 2.800154 1.106435 7.864105 8.964845 8.277018 10.344099 9.810059 10.716085 11.447182 12.099600 12.746243 13.048905 3.712273 4.405041 3.717769 4.931178 5.066643 6.582673 5.660757 6.161746 6.961180 6.197878 3.700806 2.400734 3.083385 3.195822 3.804474 2.562044 1.788596 0.000000 7.793412 6.665326 9.318092 2.893970 2.222129 2.807933 4.353954 5.343860 4.212386 5.380287 3.495238 2.759384 1.104757 6.702763 7.731432 7.190312 9.085393 8.685995 9.501275 10.147483 10.870051 11.434091 11.766281 3.214160 3.082747 2.141545 4.869130 4.573947 5.451211 4.429820 4.626131 6.365061 5.587729 4.383688 3.701168 3.846265 2.575112 3.804191 3.051892 1.789467 1.781415 0.000000 0.993406 4.865738 6.033844 5.020977 6.265117 4.303349 4.308859 2.464581 3.523855 3.530648 7.242001 6.160952 7.230301 2.505149 1.972861 3.963269 3.248883 4.789652 4.461621 3.729531 5.696241 5.141954 5.980574 5.621273 3.935464 5.203723 5.211613 3.941548 1.697590 4.381267 3.439135 3.450756 4.386878 6.992739 8.193116 7.569379 5.760825 5.779555 7.227865 7.550806 8.186152 6.975373 0.000000 2.361438 6.216841 5.817616 8.088430 9.464742 7.319553 7.324793 5.135381 6.151343 6.157608 10.365064 9.468539 10.354352 4.119161 2.728489 4.958375 2.169566 4.691991 3.440228 1.092631 3.922393 2.183537 3.448733 8.465450 7.104659 8.092744 8.101046 7.110144 4.835571 6.680970 5.808051 5.819349 6.686799 10.075048 11.373136 10.544057 9.049813 9.066704 10.540386 10.525521 11.366226 10.060780 3.313594 0.000000 5.810407 5.055334 2.535588 9.205741 10.783554 8.703128 8.701304 6.519949 7.178933 7.176812 11.390493 11.483454 11.393491 5.010728 4.662768 4.239637 3.440121 2.693002 2.158912 3.924221 1.094802 3.447224 2.192092 8.947180 9.136091 9.244530 9.241959 9.134228 7.108628 6.895994 7.059288 7.055975 6.893559 11.285292 12.483644 11.064622 11.306179 11.311235 12.573706 11.060701 12.485122 11.298998 6.610171 5.016732 0.000000 4.781222 7.542691 6.174647 10.270970 11.729304 9.517456 9.521256 7.246270 8.190583 8.195020 12.567027 11.868050 12.558799 5.952605 4.689077 6.297511 3.440960 5.409381 3.919815 2.173241 3.435894 1.095212 2.179579 10.489441 9.435334 10.219997 10.226296 9.439220 7.160560 8.503619 7.807596 7.815639 8.507871 12.284551 13.614312 12.621415 11.472889 11.487382 12.955392 12.605103 13.608806 12.275774 5.766283 2.512514 4.357130 0.000000 6.090450 7.109649 4.952505 10.746511 12.301020 10.098119 10.098975 7.797691 8.613343 8.614392 13.019069 12.741711 13.016730 6.299172 5.410452 6.043268 3.935917 4.690027 3.443098 3.446125 2.177549 2.181729 1.094850 10.703085 10.287166 10.712474 10.714173 10.287967 8.066922 8.603921 8.321349 8.323461 8.604834 12.815378 14.108367 12.858121 12.448646 12.458151 13.848162 12.848040 14.106518 12.818666 7.055658 4.353694 2.534505 2.511932 0.000000 0.6956683 0.1106670 0.1015816 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= 262 262 263 263 263 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 14487 LenP2D= 45398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.42D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 262 263 263 263 263 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1000.31266300566 -1000.46154955998 -0.148886554320 -1000.42767139813 0.033878161848 -998.758379832012 1.669291566117 -998.758459546589 -0.000079714577 -998.123037882157 0.635421664431 -996.679799258440 1.443238623717 -996.028039669304 0.651759589136 -1000.28650713190 -4.258467462597 -1000.17214955960 0.114357572303 -1000.79672987534 -0.624580315744 -1000.82282521611 -0.026095340763 -1000.85227700360 -0.029451787490 -1000.85477195126 -0.002494947662 -1000.85526902790 -0.000497076642 -1000.85534059621 -0.000071568308 -1000.85538494355 -0.000044347340 -1000.85539132210 -0.000006378548 -1000.85539300825 -0.000001686149 -1000.85539308379 -0.000000075549 -1000.85539309822 -0.000000014428 -1000.85539309934 -0.000000001120 -1000.85539309937 -0.000000000028 -1000.85539309935 0.000000000024 -1000.85539310 24 9.973825895651e+02 -6.186679560416e+03 2.260979158300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.13655868e-01 -2.02575677e+00 -8.12940515e-03 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 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 -0.022342657 -0.004953815 0.000791364 0.044895009 0.045834100 -0.000966533 -0.018372331 0.063050832 0.000468005 -0.004650842 -0.009669431 0.000064361 0.007485437 -0.002747715 0.000127990 -0.012382269 0.001341472 -0.001419934 -0.012296515 0.001327611 0.001115400 -0.002845383 0.012643303 -0.000819643 0.005043845 -0.000629644 -0.012276816 0.005496598 -0.000135119 0.012987049 0.007389304 -0.000025904 0.000556463 0.018117840 -0.004561453 0.000216005 0.007358151 -0.000041304 -0.000465965 0.016395085 0.036057930 0.000211848 -0.026813729 -0.008443822 -0.000447229 -0.020577998 -0.054883667 0.000321238 0.001520060 -0.020010808 0.000103929 -0.005285130 -0.036975038 -0.000153508 0.003208039 0.012126875 0.000082604 0.002734395 -0.015054944 -0.000030751 -0.004820845 0.004807007 0.000079987 -0.002303615 -0.009896911 0.000029066 -0.013620838 0.006483240 0.000145282 -0.000447776 0.007614972 -0.000115811 0.005966684 -0.008164754 0.001632748 0.005081351 0.002278094 -0.004228582 0.004958588 0.002339450 0.004237090 0.005962757 -0.008198764 -0.001368402 0.003060811 -0.014122297 0.000100687 -0.006318345 0.005290584 0.005586719 -0.004102330 -0.003464543 -0.005537272 -0.004204352 -0.003395717 0.005314975 -0.006221211 0.005219703 -0.005752141 -0.003449065 -0.002389157 0.004899073 0.006892005 -0.000356701 -0.001316386 -0.002314690 0.006762448 0.000866347 -0.004737542 -0.001681080 -0.005341105 -0.004815243 -0.001608564 0.005270440 0.007422261 -0.000761486 0.000053882 -0.002307653 0.006736546 -0.001028499 0.006889337 -0.000321511 0.001443155 -0.003328071 -0.002474114 -0.004865303 0.021559207 -0.005668830 -0.000489634 0.006023558 -0.002824571 -0.000109540 0.004797947 0.006411851 -0.000065405 -0.003628791 -0.004743459 0.000040397 -0.006071047 0.001879100 0.000052352 0.063050832 0.012153713 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1000.88342204259 -1000.88346034964 -0.000038307044 -1000.88346024034 0.000000109299 -1000.88346050496 -0.000000264625 -1000.88346076934 -0.000000264376 -1000.88346081281 -0.000000043472 -1000.88346081667 -0.000000003862 -1000.88346081677 -0.000000000103 -1000.88346081679 -0.000000000011 -1000.88346081685 -0.000000000064 -1000.88346082 10 9.957807001041e+02 -6.107875434344e+03 2.222463040073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.827861 -18.771668 -18.758288 -10.006909 -9.999335 -9.991561 -9.950371 -9.939199 -9.934952 -9.932167 -9.931836 -9.930937 -9.930794 -9.927104 -9.909026 -9.894506 -9.892120 -9.891943 -9.888474 -9.888414 -9.877931 -9.876348 -9.876315 -1.009522 -0.970882 -0.941816 -0.814333 -0.774046 -0.754703 -0.731999 -0.711661 -0.698696 -0.669120 -0.656180 -0.641903 -0.611288 -0.609068 -0.592291 -0.565530 -0.561821 -0.545763 -0.543228 -0.514856 -0.497943 -0.488692 -0.468417 -0.465940 -0.429686 -0.426213 -0.417345 -0.409373 -0.405238 -0.400135 -0.396419 -0.390419 -0.382836 -0.378497 -0.374742 -0.371088 -0.369594 -0.363580 -0.353936 -0.353698 -0.341120 -0.336719 -0.334505 -0.328463 -0.324427 -0.323170 -0.316711 -0.309059 -0.306966 -0.301598 -0.294833 -0.285866 -0.283561 -0.266265 -0.265154 -0.252755 -0.251750 -0.251110 -0.230542 -0.215326 -0.197633 -0.146311 -0.082514 -0.051881 -0.013896 0.004228 0.031089 0.072143 0.085880 0.089098 0.093046 0.096671 0.105998 0.111229 0.113983 0.115292 0.118327 0.119805 0.127271 0.128141 0.131694 0.131815 0.141391 0.149325 0.154496 0.156270 0.166156 0.167489 0.173413 0.174430 0.178762 0.187510 0.187557 0.189645 0.189697 0.191652 0.198830 0.202783 0.206947 0.209962 0.217894 0.223595 0.228831 0.230694 0.241807 0.243773 0.247261 0.255221 0.260713 0.261005 0.267450 0.282305 0.284951 0.287169 0.294499 0.294665 0.299516 0.300385 0.309097 0.312305 0.321617 0.322005 0.324713 0.332995 0.335501 0.343893 0.348989 0.354060 0.356027 0.357942 0.365374 0.369686 0.375631 0.390928 0.395451 0.396326 0.398542 0.399855 0.407949 0.414408 0.419747 0.424185 0.426337 0.440808 0.447504 0.454350 0.463033 0.464885 0.487795 0.490224 0.493460 0.495314 0.503876 0.513765 0.521164 0.527285 0.539331 0.543985 0.557225 0.564669 0.570875 0.581549 0.590554 0.592396 0.596846 0.608571 0.615274 0.665548 0.671591 0.688758 0.703423 0.704767 0.710484 0.725053 0.735476 0.770623 0.786743 0.811415 0.816320 0.830439 0.853395 0.865873 0.879316 0.880475 0.893450 0.903649 0.912194 0.921525 0.949006 0.961308 0.962843 0.968687 0.983519 0.989446 0.989905 0.997663 1.037541 1.043657 1.050159 1.067500 1.080184 1.093217 1.104887 1.105287 1.106792 1.125872 1.134236 1.145414 1.150629 1.154215 1.174681 1.187088 1.199165 1.208703 1.227642 1.230546 1.245143 1.251869 1.275309 1.283141 1.300656 1.316048 1.319498 1.333253 1.337778 1.470196 1.492768 1.506368 1.506850 1.650801 1.694703 1.774876 22.279342 22.450433 22.491015 22.556640 22.558086 22.568262 22.592802 22.613331 22.637258 22.654449 22.656624 22.663052 22.676075 22.683662 22.688199 22.707752 22.716232 22.725161 22.749760 22.776667 41.483674 41.537326 41.570189 29.116063 29.116615 29.116532 15.954728 15.953577 15.953908 15.952463 15.951794 15.955532 15.952780 15.955411 15.953854 15.954198 15.957835 15.961059 15.958814 15.957031 15.957048 15.956830 15.957080 15.956386 15.956110 15.956613 2.572900 2.561437 2.727863 1.553774 1.446843 1.453525 1.401419 1.678060 1.567525 1.387326 1.528212 1.799641 1.321654 1.326459 1.560761 1.666770 1.660235 1.367548 1.527410 1.292990 1.469590 1.351677 1.234312 1.522148 1.159041 1.527426 1.302794 1.184668 1.287489 1.350199 1.184726 0.985233 1.007110 1.399010 1.980792 1.606551 1.209406 1.874977 1.147200 1.901636 1.185825 1.621154 1.133200 1.083954 1.609757 1.559402 1.147305 1.329480 1.421450 1.239192 1.228333 1.254411 1.212155 1.498446 1.224918 1.436364 1.319036 1.382606 2.462001 1.643247 2.347517 1.986625 1.551249 1.661027 1.894332 1.582451 1.877984 1.154011 1.094036 1.619696 1.441788 0.983322 1.219175 1.095779 1.679897 1.181051 1.353037 1.127457 1.221743 1.090171 1.323647 1.304969 1.503146 1.266721 1.226978 1.302628 1.751022 1.763039 0.939789 1.251760 1.026150 1.110766 1.502376 1.302656 1.330177 1.585080 1.275795 1.245540 1.553542 1.275331 1.012256 1.692913 1.417916 1.661448 1.311602 1.336774 1.343009 1.693699 1.620592 1.611981 1.757689 1.389867 1.533115 1.440862 1.970508 2.066954 1.400884 1.295896 1.438620 2.024763 1.535810 1.553651 2.012950 1.552346 1.590447 1.934631 1.742837 1.456314 1.546297 1.815036 1.611562 2.154337 1.559785 2.091857 1.597879 1.159836 1.994080 2.100337 2.253504 1.540802 2.335747 1.784104 2.654721 2.549170 2.359321 1.955787 2.706328 2.110392 2.423815 1.896966 2.188842 1.767728 2.670918 2.422880 2.706909 1.867277 2.130805 2.448360 1.973291 2.065895 2.339447 1.874929 2.157140 1.928591 2.120682 2.983146 2.259493 2.319894 2.334215 2.583728 2.596594 1.929686 2.482982 2.137831 2.575852 2.235542 2.320166 2.151629 2.512394 2.427018 2.664223 2.606681 2.659140 2.515086 2.826591 2.574465 2.896124 2.683213 2.879932 3.184082 2.850813 3.103470 2.965878 2.990088 3.061729 2.840511 3.092832 2.666137 2.720854 2.925379 2.685608 2.801388 2.709161 2.634900 3.009206 2.705677 2.605933 2.891832 2.586702 2.973982 3.068104 3.018539 2.690535 2.868373 2.750965 2.857018 2.814490 2.645992 2.899237 2.675634 2.853293 2.786832 2.908915 2.676599 2.917734 2.916264 3.069616 3.133703 2.969606 5.059716 5.170864 5.211808 57.413549 57.411426 57.417011 57.411966 57.403696 57.412248 57.408224 57.412359 57.394609 57.398342 57.400336 57.404731 57.397243 57.397031 57.368541 57.397289 57.384359 57.391142 57.392953 57.383655 105.847058 105.842749 105.841124 9.957807001041D+02 PT4836.500S 2017-07-20T14:15:17.000+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 47 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 -0.380453 -0.133151 -0.114338 -0.007860 0.399630 -0.522496 -0.523752 -0.125606 -0.506010 -0.507153 -0.786024 -0.802918 -0.786089 0.301967 -0.139229 -0.143071 0.359941 -0.274486 0.310407 -0.401854 -0.374357 -0.228802 -0.239809 0.236697 0.206183 0.229611 0.229822 0.206852 0.152747 0.273071 0.203767 0.205547 0.271835 0.225048 0.212448 0.219302 0.224991 0.225154 0.215629 0.219307 0.212521 0.224934 0.360315 0.284574 0.295739 0.242915 0.246504 0.00000 -9.99156 -9.95037 -9.93920 -9.93495 -9.93217 -9.93184 -9.93094 -9.93079 -9.92710 -9.90903 -9.89451 -9.89212 -9.89194 -9.88847 -9.88841 -9.87793 -9.87635 -9.87631 -1.00952 -0.97088 -0.94182 -0.81433 -0.77405 -0.75470 -0.73200 -0.71166 -0.69870 -0.66912 -0.65618 -0.64190 -0.61129 -0.60907 -0.59229 -0.56553 -0.56182 -0.54576 -0.54323 -0.51486 -0.49794 -0.48869 -0.46842 -0.46594 -0.42969 -0.42621 -0.41735 -0.40937 -0.40524 -0.40014 -0.39642 -0.39042 -0.38284 -0.37850 -0.37474 -0.37109 -0.36959 -0.36358 -0.35394 -0.35370 -0.34112 -0.33672 -0.33451 -0.32846 -0.32443 -0.32317 -0.31671 -0.30906 -0.30697 -0.30160 -0.29483 -0.28587 -0.28356 -0.26627 -0.26515 -0.25275 -0.25175 -0.25111 -0.23054 -0.21533 -0.19763 -0.14631 -0.08251 -0.05188 -0.01390 0.00423 0.03109 0.07214 0.08588 0.08910 0.09305 0.09667 0.10600 0.11123 0.11398 0.11529 0.11833 0.11980 0.12727 0.12814 0.13169 0.13182 0.14139 0.14932 0.15450 0.15627 0.16616 0.16749 0.17341 0.17443 0.17876 0.18751 0.18756 0.18964 0.18970 0.19165 0.19883 0.20278 0.20695 0.20996 0.21789 0.22359 0.22883 0.23069 0.24181 0.24377 0.24726 0.25522 0.26071 0.26101 0.26745 0.28230 0.28495 0.28717 0.29450 0.29467 0.29952 0.30038 0.30910 0.31230 0.32162 0.32200 0.32471 0.33300 0.33550 0.34389 0.34899 0.35406 0.35603 0.35794 0.36537 0.36969 0.37563 0.39093 0.39545 0.39633 0.39854 0.39986 0.40795 0.41441 0.41975 0.42418 0.42634 0.44081 0.44750 0.45435 0.46303 0.46489 0.48779 0.49022 0.49346 0.49531 0.50388 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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|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 1.13230 0.85942 0.94958 0.89500 1.10598 1.06689 1.28412 0.28965 0.30001 0.50827 1.13255 0.85910 0.97816 0.87416 1.21848 1.19168 0.94540 0.33684 0.28826 0.34438 1.13258 0.85908 0.98340 0.86516 1.33787 1.08863 0.92365 0.39512 0.21639 0.33072 1.17437 0.81406 0.72034 0.60041 0.85569 0.89489 0.84991 -0.04492 0.10343 -0.01409 1.17442 0.81399 0.72368 0.50949 0.85087 0.84711 0.84999 0.04355 -0.06500 -0.06801 1.17428 0.81413 0.71907 0.65942 0.86427 0.90081 0.89562 0.09314 0.19831 0.18226 1.17428 0.81413 0.71910 0.65920 0.86423 0.90125 0.89522 0.09381 0.19869 0.18099 1.17433 0.81398 0.71875 0.65183 0.85330 0.87612 0.88460 -0.01985 0.10381 0.05629 1.17428 0.81415 0.71944 0.66492 0.86113 0.93179 0.86654 0.07686 0.22046 0.14706 1.17428 0.81415 0.71937 0.66524 0.86113 0.93169 0.86677 0.07706 0.21979 0.14767 1.17427 0.81424 0.72400 0.71359 0.90495 0.90638 0.88762 0.22197 0.22445 0.17480 1.17426 0.81425 0.72296 0.71582 0.91322 0.87163 0.91750 0.23430 0.14792 0.24781 1.17427 0.81424 0.72399 0.71390 0.90500 0.90726 0.88673 0.22236 0.22685 0.17273 1.17430 0.81383 0.73688 0.44478 0.90507 0.89005 0.81682 -0.14143 -0.21342 0.27906 1.17449 0.81363 0.76928 0.45420 0.95607 0.77680 0.77765 0.09928 0.06311 0.20186 1.17456 0.81361 0.77795 0.44473 0.88833 0.89303 0.70398 0.12467 0.14099 0.17744 1.17432 0.81376 0.75321 0.45860 0.89946 0.93422 0.78323 -0.12411 -0.24089 0.22242 1.17460 0.81358 0.78464 0.44431 0.92816 0.86917 0.67386 0.30805 0.05755 0.18019 1.17432 0.81374 0.75013 0.49433 0.92261 0.90661 0.78898 -0.05913 -0.32628 0.22851 1.17437 0.81399 0.75352 0.56159 0.91800 0.95565 0.74067 0.02732 0.20510 0.22902 1.17440 0.81395 0.75656 0.56952 0.91586 0.96711 0.72234 0.06039 0.18466 0.20980 1.17443 0.81410 0.75802 0.53963 0.93077 0.93327 0.73231 0.05633 0.04808 0.23655 1.17441 0.81412 0.75571 0.54386 0.94739 0.91244 0.74403 0.14571 -0.04182 0.23927 0.51451 0.29150 0.51471 0.29228 0.51665 0.26412 0.51661 0.26518 0.51474 0.29181 0.52000 0.36301 0.50953 0.23450 0.51508 0.27980 0.51506 0.27993 0.50946 0.23401 0.51348 0.27167 0.51105 0.28112 0.51094 0.27494 0.51292 0.26978 0.51295 0.26919 0.51076 0.27925 0.51096 0.27479 0.51106 0.28103 0.51347 0.27136 0.47532 0.16820 0.51178 0.20023 0.50975 0.19713 0.51493 0.24596 0.51463 0.24326 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 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 -0.391219 -0.169007 -0.132608 0.045907 0.319926 -0.501301 -0.500905 -0.113171 -0.476617 -0.477154 -0.746257 -0.759667 -0.747334 0.294062 -0.086365 -0.139288 0.325788 -0.234099 0.306174 -0.379235 -0.374594 -0.223500 -0.235125 0.193995 0.193015 0.219227 0.218207 0.193454 0.116992 0.255971 0.205123 0.205007 0.256528 0.214853 0.207830 0.214119 0.217296 0.217855 0.209986 0.214250 0.207912 0.215166 0.356483 0.287992 0.293120 0.239102 0.242104 0.00000 -1.98684570e-01 -2.24174613e+00 -1.56045562e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5050 -5.6979 -0.0040 5.7203 -115.3438 -149.9714 -139.1540 7.7506 0.0448 -0.0215 19.4793 -15.1483 -4.3309 7.7506 0.0448 -0.0215 -237.8106 -61.2936 -0.9560 -14.4481 -22.5674 -0.6429 -17.9183 5.6705 -0.4614 0.0191 -11022.9366 -1674.1532 -630.4393 202.3499 -5.7908 205.2271 -0.4832 -7.7500 -0.3959 -2299.0856 -2259.4298 -363.9888 -0.2159 -2.7859 1.2802 0 -1000.8834608 3.679E-9 5.222E-5 14.482361,-11.2624229,-3.2199382,5.7624064,0.0333181,-0.0159556 C01 [X(C20H24O3)] -0.1986846 -2.2417461 -0.0015605 @ -0.000064015 0.000011716 0.000003279 0.000035566 0.000024707 -0.000100772 -0.000030223 0.000044712 -0.000194590 0.000076913 -0.000003139 0.000001499 -0.000073839 -0.000017076 -0.000002354 -0.000045399 0.000015897 -0.000001495 -0.000061856 -0.000023441 -0.000003238 0.000006897 0.000032007 0.000027676 -0.000005449 -0.000013832 0.000027340 0.000044499 0.000002674 -0.000009582 0.000020959 -0.000005311 -0.000004217 0.000034386 0.000004097 0.000007513 0.000039672 -0.000009464 0.000002220 0.000036983 0.000074574 -0.000041534 -0.000015644 -0.000068216 -0.000039391 -0.000072769 -0.000036403 -0.000004371 -0.000009604 -0.000019067 0.000014627 0.000078744 -0.000013801 0.000485033 -0.000018877 -0.000026834 -0.000168167 0.000014410 -0.000004519 0.000015681 0.000020798 0.000001530 -0.000027917 0.000001681 -0.000001351 -0.000004278 -0.000010412 0.000007636 0.000011344 -0.000013810 0.000009943 0.000005717 -0.000012224 -0.000003427 -0.000001395 -0.000000066 0.000014108 -0.000001768 0.000010467 0.000006846 0.000007715 -0.000004380 -0.000001923 -0.000006207 0.000022719 -0.000002771 0.000011388 0.000013327 0.000026090 0.000007225 -0.000010180 -0.000012096 -0.000005963 -0.000005743 -0.000015136 0.000006350 0.000007450 -0.000022215 -0.000008191 -0.000010828 0.000007018 0.000008676 0.000002666 -0.000004877 0.000009757 -0.000001781 0.000009891 -0.000004702 -0.000009060 -0.000000194 -0.000006335 0.000010141 0.000005503 0.000003996 0.000000625 -0.000004830 -0.000006231 -0.000003787 0.000008307 -0.000012807 0.000000819 0.000005736 0.000000157 -0.000003252 -0.000017295 -0.000006598 -0.000001514 0.000000445 0.000000922 0.000006601 0.000001559 0.000002322 0.000000531 0.000008422 -0.000000287 -0.000002274 -0.000000273 -0.000002597 0.000000136 0.000004074 0.000004551 288.2121999999998 AuxInfo=1/0/N:11,12,13,22,23,20,21,9,10,6,7,8,4,17,19,14,15,18,16,5,1,3,2/E:(1,2,3)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:47OO1O1CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s6s8;s7s8;s5;s5;s5;s8;s1s14;s2s14;s15;s3s16;s17s18;s17;s19;s20;s21s22;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000146797 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:11,12,13,22,23,20,21,9,10,6,7,8,4,17,19,14,15,18,16,5,1,3,2/E:(1,2,3)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:47OO1O1CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s6s8;s7s8;s5;s5;s5;s8;s1s14;s2s14;s15;s3s16;s17s18;s17;s19;s20;s21s22;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4213.inp" -scrdir="/scratch/" chk=000146797-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 000146797 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000485 0.000055 0.069409 0.017986 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.248763e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1888.7482392994 278 648 278 84 84 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 47 47 47 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 0 288.2121999999998 AuxInfo=1/0/N:11,12,13,22,23,20,21,9,10,6,7,8,4,17,19,14,15,18,16,5,1,3,2/E:(1,2,3)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:47OO1O1CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s6s8;s7s8;s5;s5;s5;s8;s1s14;s2s14;s15;s3s16;s17s18;s17;s19;s20;s21s22;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.849545 0.000000 5.544482 2.778994 0.000000 5.792933 4.517427 7.239507 0.000000 7.122817 6.038749 8.787910 1.578023 0.000000 5.058788 4.381911 6.921634 1.553519 2.626840 0.000000 5.063906 4.376832 6.915845 1.553535 2.626473 2.525165 0.000000 2.967439 2.916935 5.024386 3.028215 4.531661 2.563719 2.563538 0.000000 4.053873 3.123101 5.465412 2.570189 3.994222 1.546906 2.973614 1.556450 0.000000 4.060320 3.116254 5.458207 2.570517 3.994185 2.974063 1.546893 1.556491 2.554612 0.000000 8.061804 6.550110 9.291070 2.562213 1.555570 3.972726 3.077924 5.410788 5.125242 4.459555 0.000000 7.111480 7.056205 9.708541 2.600489 1.553342 3.175599 3.166377 4.989417 4.622075 4.615774 2.527196 0.000000 8.051180 6.558857 9.299910 2.562737 1.555542 3.070209 3.973417 5.407802 4.455274 5.127138 2.508984 2.526704 0.000000 2.445869 2.411668 3.750304 4.455765 6.002453 3.931347 3.931350 1.527123 2.565700 2.565920 6.798381 6.516537 6.796557 0.000000 1.393578 3.638678 4.157365 5.585786 7.068358 4.929168 4.931721 2.558340 3.636199 3.639774 7.921061 7.357209 7.915263 1.391746 0.000000 3.767702 1.271388 2.441671 4.976377 6.552155 4.615313 4.612951 2.584656 3.178976 3.175781 7.192712 7.343774 7.196279 1.471462 2.461800 0.000000 2.382635 4.209568 3.684112 6.960211 8.476928 6.301960 6.304096 3.945294 4.908103 4.910932 9.281102 8.823326 9.276364 2.541150 1.474660 2.939218 0.000000 4.282765 2.430383 1.261728 6.534581 8.110180 6.115746 6.113416 4.011545 4.624779 4.621854 8.720929 8.882122 8.724745 2.611149 2.896297 1.558208 2.524996 0.000000 3.703939 3.754599 2.412845 7.355816 8.924840 6.794511 6.794282 4.500069 5.301127 5.300940 9.628339 9.489445 9.628006 2.972997 2.504970 2.613544 1.425450 1.489573 0.000000 2.737533 5.625906 4.864064 8.097775 9.559279 7.370327 7.374001 5.073829 6.058316 6.062833 10.406721 9.737855 10.399030 3.815782 2.518437 4.355171 1.416596 3.818852 2.453559 0.000000 4.842735 4.939345 2.874081 8.757418 10.329577 8.186674 8.186209 5.914545 6.677518 6.677028 11.007436 10.903771 11.007621 4.387591 3.804140 3.916575 2.460884 2.514118 1.414837 2.829789 0.000000 4.149932 6.468775 5.099408 9.383874 10.877375 8.665612 8.668552 6.357058 7.287723 7.291256 11.688917 11.116867 11.682481 4.991598 3.809233 5.234156 2.451408 4.314169 2.824604 1.412446 2.443253 0.000000 5.025081 6.187400 4.283446 9.680586 11.228885 9.029593 9.030688 6.715859 7.558599 7.559960 11.965750 11.650300 11.962903 5.226922 4.315603 5.063585 2.841072 3.811248 2.450435 2.455051 1.410492 1.415708 0.000000 6.274681 4.008284 6.786805 1.114097 2.165465 2.158321 2.158788 3.333441 2.758588 2.759349 2.728102 3.521443 2.736159 4.545378 5.824321 4.726303 7.085566 6.254466 7.264121 8.333087 8.625385 9.536702 9.670824 0.000000 4.803191 5.186682 7.578922 2.190538 2.903449 1.110640 2.794654 2.839825 2.183448 3.379570 4.332950 2.863882 3.489397 4.240800 4.984679 5.199424 6.413305 6.647647 7.116883 7.319267 8.507021 8.673314 9.204102 3.084711 0.000000 5.913000 4.881147 7.392247 2.200121 2.838035 1.105297 3.497744 3.509156 2.167603 3.980076 4.253822 3.481370 2.673868 4.726056 5.733671 5.240440 7.032331 6.687978 7.435926 8.110198 8.789231 9.361386 9.667912 2.516543 1.778904 0.000000 5.920640 4.873748 7.383347 2.200216 2.837302 3.497812 1.105326 3.509141 3.979805 2.167724 2.682960 3.466479 4.258695 4.726347 5.737669 5.237254 7.035885 6.684708 7.435904 8.116154 8.788830 9.366308 9.669973 2.517521 3.810779 4.361196 0.000000 4.808638 5.182153 7.573390 2.190353 2.902971 2.794344 1.110619 2.839482 3.378978 2.183282 3.502511 2.853202 4.328486 4.240678 4.987172 5.197156 6.415378 6.645347 7.116573 7.322999 8.506483 8.676270 9.205139 3.084904 2.604079 3.810553 1.778779 0.000000 2.491453 4.011610 5.906982 3.328610 4.632197 2.735898 2.735667 1.120263 2.146323 2.146152 5.613885 4.728088 5.607162 2.179975 2.656642 3.515038 4.131297 4.791058 4.987618 5.014597 6.371002 6.388818 6.972094 3.939224 2.547925 3.738202 3.737961 2.547480 0.000000 4.763395 2.422746 4.912024 2.839665 4.276097 2.184591 3.383373 2.173532 1.104846 2.824039 5.231176 5.205169 4.556949 2.798508 4.052404 2.857368 5.138837 4.286640 5.231035 6.415557 6.555350 7.527836 7.593015 2.570684 3.097415 2.495149 4.213828 4.059109 3.062797 0.000000 3.872573 3.655150 5.595590 3.528542 4.808576 2.190514 3.975424 2.194410 1.107684 3.515976 6.072476 5.257959 5.090331 2.791595 3.555292 3.477093 4.722375 4.708264 5.194322 5.753546 6.505987 6.955745 7.284819 3.774091 2.505984 2.497791 5.024757 4.198638 2.492853 1.782232 0.000000 3.883948 3.645556 5.584018 3.528765 4.808273 3.975642 2.190494 2.194386 3.515912 1.107673 5.097676 5.248120 6.074055 2.792087 3.561587 3.472453 4.727547 4.703739 5.194286 5.761743 6.505439 6.962204 7.287471 3.775016 4.198898 5.024867 2.497961 2.505655 2.492309 3.834312 4.358748 0.000000 4.768989 2.413644 4.903631 2.840278 4.276341 3.384168 2.184604 2.173646 2.824311 1.104822 4.556679 5.199605 5.237630 2.798672 4.055626 2.853641 5.141498 4.283269 5.230699 6.419821 6.554678 7.531211 7.594249 2.571882 4.059934 4.214419 2.495353 3.097293 3.062721 2.644357 3.834467 1.782292 0.000000 7.808057 6.641459 9.293649 2.888585 2.222460 4.354271 2.809631 5.343185 5.375825 4.207918 1.104726 2.765132 3.495905 6.699165 7.735748 7.175911 9.087245 8.670903 9.494202 10.155333 10.861857 11.439214 11.764069 3.195370 4.584562 4.866342 2.137527 3.099350 5.459041 5.574756 6.363567 4.625464 4.415238 0.000000 9.047713 7.612293 10.365283 3.528422 2.198481 4.802910 4.125632 6.449144 6.075300 5.549211 1.106449 2.795878 2.694451 7.865368 8.968530 8.275322 10.347304 9.808159 10.716647 11.452247 12.099852 12.750599 13.051046 3.709790 5.068820 4.929161 3.721746 4.410911 6.585965 6.195059 6.960637 6.165485 5.661414 1.781390 0.000000 8.306480 6.115600 8.836316 2.764885 2.209633 4.215187 3.341890 5.492781 5.159006 4.465572 1.106879 3.504497 2.801853 6.751109 7.979288 6.916869 9.257968 8.402303 9.441168 10.470733 10.782570 11.688385 11.834171 2.465883 4.815219 4.426741 2.863305 4.047187 5.904848 5.030507 6.160138 5.153541 4.289555 1.789343 1.788675 0.000000 6.720545 7.087705 9.651712 2.876417 2.215994 2.864766 3.554809 4.832099 4.320108 4.810971 3.509595 1.105567 2.798831 6.330967 7.065520 7.259420 8.529836 8.763882 9.273529 9.373613 10.677596 10.761350 11.357267 3.868101 2.275386 3.066101 4.129035 3.121673 4.445280 5.037688 4.745170 5.491795 5.479051 3.807021 3.803674 4.383503 0.000000 6.737825 7.087813 9.652094 2.880337 2.216143 3.574766 2.858051 4.841934 4.827267 4.317281 2.795561 1.105529 3.509140 6.339840 7.078083 7.263667 8.541381 8.768096 9.281263 9.387758 10.684956 10.774336 11.367188 3.867176 3.150077 4.151990 3.045254 2.273247 4.459432 5.490522 5.514252 4.737670 5.031953 2.576759 3.183334 3.805193 1.790124 0.000000 8.188736 8.066316 10.754240 3.557066 2.194028 4.173576 4.169184 6.091097 5.664891 5.661704 2.751808 1.106468 2.747122 7.617979 8.462075 8.412941 9.929077 9.958338 10.590938 10.832461 12.005565 12.215444 12.756705 4.343707 3.876977 4.302693 4.294956 3.872011 5.827861 6.191843 6.271802 6.266510 6.189055 3.066831 2.561370 3.787835 1.783346 1.783234 0.000000 8.288537 6.119248 8.839517 2.761402 2.209966 3.320634 4.218119 5.483073 4.448195 5.160792 2.807198 3.504097 1.106877 6.742159 7.965992 6.913968 9.245552 8.399528 9.433503 10.455155 10.775406 11.673977 11.823576 2.471492 4.023160 2.832606 4.439546 4.812731 5.891685 4.276695 5.129766 6.164141 5.037931 3.848827 3.098135 2.646579 3.804781 4.383623 3.786453 0.000000 9.041194 7.616964 10.370567 3.528207 2.198369 4.122079 4.803001 6.447457 5.546816 6.075971 2.689812 2.800153 1.106436 7.864105 8.964846 8.277018 10.344100 9.810059 10.716085 11.447182 12.099601 12.746243 13.048906 3.712273 4.405041 3.717769 4.931178 5.066644 6.582674 5.660757 6.161746 6.961180 6.197879 3.700805 2.400734 3.083385 3.195821 3.804473 2.562044 1.788597 0.000000 7.793412 6.665326 9.318092 2.893970 2.222129 2.807934 4.353953 5.343861 4.212386 5.380287 3.495238 2.759384 1.104756 6.702763 7.731432 7.190312 9.085394 8.685995 9.501275 10.147483 10.870051 11.434092 11.766281 3.214160 3.082747 2.141545 4.869130 4.573948 5.451212 4.429820 4.626131 6.365061 5.587730 4.383687 3.701168 3.846264 2.575112 3.804190 3.051891 1.789467 1.781415 0.000000 0.993406 4.865738 6.033844 5.020976 6.265117 4.303348 4.308858 2.464580 3.523855 3.530648 7.242000 6.160951 7.230300 2.505149 1.972861 3.963269 3.248883 4.789652 4.461621 3.729531 5.696241 5.141955 5.980574 5.621273 3.935464 5.203723 5.211613 3.941548 1.697589 4.381267 3.439135 3.450755 4.386878 6.992739 8.193115 7.569378 5.760825 5.779554 7.227864 7.550806 8.186152 6.975373 0.000000 2.361437 6.216841 5.817616 8.088429 9.464741 7.319552 7.324792 5.135380 6.151343 6.157608 10.365064 9.468539 10.354351 4.119161 2.728488 4.958375 2.169566 4.691991 3.440228 1.092631 3.922393 2.183538 3.448733 8.465449 7.104658 8.092744 8.101046 7.110143 4.835570 6.680969 5.808050 5.819349 6.686799 10.075047 11.373135 10.544057 9.049813 9.066703 10.540385 10.525520 11.366226 10.060779 3.313594 0.000000 5.810407 5.055333 2.535587 9.205740 10.783553 8.703127 8.701304 6.519948 7.178933 7.176812 11.390493 11.483453 11.393490 5.010728 4.662767 4.239636 3.440121 2.693002 2.158912 3.924221 1.094802 3.447224 2.192092 8.947180 9.136091 9.244530 9.241959 9.134228 7.108627 6.895994 7.059287 7.055975 6.893559 11.285291 12.483643 11.064622 11.306179 11.311235 12.573705 11.060700 12.485122 11.298997 6.610170 5.016732 0.000000 4.781222 7.542691 6.174648 10.270970 11.729304 9.517456 9.521257 7.246270 8.190584 8.195021 12.567027 11.868050 12.558799 5.952606 4.689077 6.297512 3.440960 5.409381 3.919815 2.173242 3.435894 1.095213 2.179580 10.489441 9.435335 10.219998 10.226297 9.439219 7.160559 8.503620 7.807596 7.815639 8.507872 12.284551 13.614312 12.621415 11.472890 11.487382 12.955391 12.605103 13.608806 12.275774 5.766284 2.512515 4.357130 0.000000 6.090451 7.109649 4.952505 10.746511 12.301020 10.098119 10.098976 7.797691 8.613344 8.614393 13.019070 12.741711 13.016730 6.299172 5.410452 6.043268 3.935917 4.690027 3.443098 3.446125 2.177549 2.181730 1.094851 10.703085 10.287167 10.712474 10.714173 10.287967 8.066922 8.603922 8.321349 8.323462 8.604834 12.815378 14.108368 12.858122 12.448647 12.458151 13.848162 12.848039 14.106519 12.818666 7.055659 4.353695 2.534505 2.511933 0.000000 C20H24O3 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 0 288.2121999999998 AuxInfo=1/0/N:11,12,13,22,23,20,21,9,10,6,7,8,4,17,19,14,15,18,16,5,1,3,2/E:(1,2,3)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:47OO1O1CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s6s8;s7s8;s5;s5;s5;s8;s1s14;s2s14;s15;s3s16;s17s18;s17;s19;s20;s21s22;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6956683 0.1106670 0.1015816 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= 17391 NPrTT= 88126 LenC2= 14487 LenP2D= 45398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.42D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 262 263 263 263 263 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1000.35729818141 -1000.43862527313 -0.081327091728 -1000.14816018491 0.290465088226 -999.267361169314 0.880799015593 -999.267391823190 -0.000030653876 -999.111246681125 0.156145142064 -997.880872913690 1.230373767435 -997.137247390190 0.743625523500 -1000.57194963069 -3.434702240499 -1000.57896205150 -0.007012420813 -1000.79235596404 -0.213393912543 -1000.86979997581 -0.077444011768 -1000.88080548962 -0.011005513803 -1000.88295598764 -0.002150498025 -1000.88339024855 -0.000434260905 -1000.88343113650 -0.000040887958 -1000.88344765864 -0.000016522136 -1000.88344860216 -0.000000943517 -1000.88344880501 -0.000000202859 -1000.88344882219 -0.000000017176 -1000.88344882421 -0.000000002023 -1000.88344882451 -0.000000000292 -1000.88344882460 -0.000000000097 -1000.88344882456 0.000000000043 -1000.88344882 24 9.957808115999e+02 -6.107875667547e+03 2.222463167823e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115347. IVT= 254296 IEndB= 254296 NGot= 939524096 MDV= 187267430 LenX= 187267430 LenY= 187189705 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= 38781 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762874887. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 7.50D+02 1.49D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 2.65D+02 2.72D+00. 141 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 8.18D-01 8.71D-02. 141 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 5.22D-04 2.42D-03. 84 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 1.10D-07 3.18D-05. 10 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 2.22D-11 5.24D-07. 2 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 5.43D-15 9.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 660 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.987 -22.701 226.366 -0.016 0.045 140.459 554.035 -107.947 589.924 -0.121 0.339 228.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5553.500S 2017-07-20T14:40:46.000+02:00 -18.82786 -18.77167 -18.75829 -10.00690 -9.99933 -9.99156 -9.95037 -9.93920 -9.93495 -9.93216 -9.93183 -9.93093 -9.93079 -9.92710 -9.90903 -9.89451 -9.89212 -9.89194 -9.88847 -9.88841 -9.87793 -9.87635 -9.87631 -1.00952 -0.97088 -0.94181 -0.81433 -0.77404 -0.75470 -0.73200 -0.71166 -0.69870 -0.66912 -0.65618 -0.64190 -0.61129 -0.60907 -0.59229 -0.56553 -0.56182 -0.54576 -0.54323 -0.51485 -0.49794 -0.48869 -0.46842 -0.46594 -0.42969 -0.42621 -0.41734 -0.40937 -0.40524 -0.40014 -0.39642 -0.39042 -0.38284 -0.37850 -0.37474 -0.37109 -0.36959 -0.36358 -0.35393 -0.35370 -0.34112 -0.33672 -0.33450 -0.32846 -0.32443 -0.32317 -0.31671 -0.30906 -0.30697 -0.30160 -0.29483 -0.28587 -0.28356 -0.26626 -0.26515 -0.25275 -0.25175 -0.25111 -0.23054 -0.21533 -0.19763 -0.14631 -0.08251 -0.05188 -0.01389 0.00423 0.03109 0.07214 0.08588 0.08910 0.09305 0.09667 0.10600 0.11123 0.11398 0.11529 0.11833 0.11981 0.12727 0.12814 0.13170 0.13182 0.14139 0.14933 0.15450 0.15627 0.16616 0.16749 0.17341 0.17443 0.17876 0.18751 0.18756 0.18965 0.18970 0.19165 0.19883 0.20278 0.20695 0.20996 0.21790 0.22360 0.22884 0.23070 0.24181 0.24378 0.24728 0.25523 0.26072 0.26101 0.26746 0.28232 0.28496 0.28717 0.29450 0.29467 0.29952 0.30039 0.30910 0.31231 0.32162 0.32201 0.32471 0.33300 0.33550 0.34389 0.34900 0.35406 0.35603 0.35795 0.36538 0.36969 0.37563 0.39093 0.39546 0.39633 0.39855 0.39987 0.40795 0.41441 0.41975 0.42419 0.42634 0.44082 0.44751 0.45435 0.46303 0.46489 0.48780 0.49022 0.49346 0.49532 0.50388 0.51377 0.52116 0.52728 0.53933 0.54399 0.55722 0.56467 0.57087 0.58155 0.59055 0.59239 0.59685 0.60857 0.61527 0.66555 0.67159 0.68876 0.70342 0.70477 0.71048 0.72505 0.73548 0.77063 0.78675 0.81142 0.81632 0.83044 0.85340 0.86587 0.87931 0.88047 0.89345 0.90365 0.91219 0.92153 0.94901 0.96131 0.96284 0.96869 0.98352 0.98945 0.98991 0.99767 1.03754 1.04366 1.05016 1.06750 1.08018 1.09322 1.10489 1.10529 1.10680 1.12588 1.13424 1.14541 1.15063 1.15421 1.17468 1.18709 1.19916 1.20870 1.22764 1.23055 1.24514 1.25187 1.27531 1.28314 1.30066 1.31605 1.31950 1.33325 1.33778 1.47020 1.49277 1.50637 1.50685 1.65080 1.69470 1.77488 22.27935 22.45044 22.49102 22.55664 22.55809 22.56826 22.59280 22.61333 22.63726 22.65445 22.65662 22.66305 22.67608 22.68366 22.68820 22.70775 22.71623 22.72516 22.74976 22.77667 41.48368 41.53733 41.57019 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 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 -0.391236 -0.169016 -0.132608 0.045964 0.319932 -0.501317 -0.500937 -0.113095 -0.476646 -0.477169 -0.746272 -0.759693 -0.747350 0.294068 -0.086340 -0.139297 0.325740 -0.234089 0.306256 -0.379242 -0.374623 -0.223494 -0.235134 0.193978 0.193017 0.219230 0.218214 0.193461 0.116974 0.255968 0.205125 0.205007 0.256521 0.214858 0.207832 0.214119 0.217306 0.217867 0.209990 0.214249 0.207915 0.215172 0.356479 0.287994 0.293122 0.239098 0.242104 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 -0.034757 -0.169016 -0.132608 0.239942 0.319932 -0.089069 -0.089262 0.003879 -0.015553 -0.015641 -0.109464 -0.114530 -0.110015 0.294068 -0.086340 -0.139297 0.325740 -0.234089 0.306256 -0.091248 -0.081501 0.015604 0.006970 0.00000 1.66591125e-01 -2.24436456e+00 -6.80000315e-04 3.35987039e+02 -2.27011054e+01 2.26365664e+02 -1.58345765e-02 4.46728329e-02 1.40458895e+02 -34.4087 -8.4079 -0.0006 -0.0004 0.0007 8.0012 13.5959 26.2535 32.1816 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -32.2709 25.7574 32.1548 43.7610 69.8823 123.6829 130.8967 133.8391 158.4058 176.2710 183.7129 208.9015 217.7347 233.9702 238.7442 245.7923 278.1055 304.1544 320.7985 351.5912 357.4240 363.4923 370.0223 373.0485 399.6049 419.1055 430.4377 435.1585 449.6076 454.5953 465.1993 471.9746 511.3169 530.5582 545.9872 572.8945 640.5837 654.9605 680.7116 689.6489 733.3521 748.6226 788.9986 789.7149 790.5189 826.9299 869.6555 880.8543 896.1596 916.2327 920.3857 923.0191 928.6573 930.7097 933.1072 956.3097 979.1395 990.8446 1004.5550 1010.7124 1018.5483 1031.5930 1039.1589 1052.8606 1053.7543 1076.0302 1097.6876 1106.6296 1133.1933 1137.9054 1170.2650 1179.6497 1188.9239 1208.7603 1223.0253 1227.7746 1235.7780 1242.0637 1265.2078 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