Gaussian 09 GINC-KIMIK2110 CBGUSER 000136819 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 336.29959999999977 0 1 AuxInfo=1/0/N:27,28,26,19,22,23,24,25,20,21,17,18,13,14,15,16,11,12,9,10,7,8,6,4,5,2,3,1/E:(1,2)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:48C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s17s18;s11;s12;s13;s14;s15;s16;s20s21;s22s23;s24s25;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20204.inp" -scrdir="/scratch/" chk=000136819.chk nprocshared=8 mem=21GB #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 000136819 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 12 12 12 12 12 12 12 12 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 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 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 2 3 6 4 7 5 8 5 9 10 11 12 13 14 15 16 17 29 18 30 20 31 21 32 22 33 23 34 24 35 25 36 19 37 19 38 39 26 40 26 41 27 42 27 43 28 44 28 45 46 47 48 1.3514 1.4722 1.4672 1.4659 1.4653 1.3574 1.4685 1.4665 1.3419 1.4462 1.3958 1.3958 1.3964 1.3965 1.3949 1.3949 1.4438 1.0894 1.3392 1.0882 1.3949 1.0874 1.3949 1.0874 1.3949 1.0874 1.395 1.0874 1.395 1.0873 1.3948 1.0874 1.3388 1.0897 1.4417 1.0893 1.0895 1.3947 1.086 1.395 1.086 1.3947 1.0861 1.3949 1.086 1.3947 1.0862 1.3949 1.0862 1.086 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 5 2 2 5 3 3 4 1 1 11 2 2 13 3 3 15 4 4 17 5 5 18 6 6 20 6 6 21 7 7 22 7 7 23 8 8 24 8 8 25 9 9 19 10 10 19 17 17 18 11 11 26 12 12 26 13 13 27 14 14 27 15 15 28 16 16 28 20 20 21 22 22 23 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 3 6 6 4 7 7 5 8 8 5 9 9 4 10 10 11 12 12 13 14 14 15 16 16 17 29 29 18 30 30 20 31 31 21 32 32 22 33 33 23 34 34 24 35 35 25 36 36 19 37 37 19 38 38 18 39 39 26 40 40 26 41 41 27 42 42 27 43 43 28 44 44 28 45 45 21 46 46 23 47 47 25 48 48 109.2464 124.9267 125.8267 106.4804 125.2375 128.2819 109.9488 124.4987 125.5497 108.5651 124.1718 127.2613 105.7581 125.3083 128.9272 120.0565 120.0709 119.8725 120.1003 120.1119 119.7878 119.9934 120.0094 119.9971 128.555 118.9125 112.5315 127.2028 116.6955 116.1017 120.0701 120.8172 119.1127 120.0574 120.8173 119.1253 120.1061 120.7898 119.1041 120.0979 120.7925 119.1096 120.0013 120.8639 119.1348 119.9934 120.8666 119.1399 129.5104 113.6054 116.8842 129.1261 117.0921 113.7816 129.3831 116.9638 113.6529 119.9919 120.0074 120.0006 120.0009 120.0004 119.9987 120.0009 120.0001 119.999 120.002 119.9991 119.9989 119.9993 119.9984 120.0022 120.0079 120.0035 119.9886 120.0071 119.9973 119.9956 120.0053 119.9987 119.996 120.001 120.0015 119.9976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 6 2 2 6 6 2 2 3 3 1 1 7 7 1 1 4 4 1 1 8 8 1 1 5 5 2 2 9 9 2 2 5 5 3 3 4 4 1 1 12 12 1 1 11 11 2 2 14 14 2 2 13 13 3 3 16 16 3 3 15 15 4 4 29 29 5 5 30 30 6 6 31 31 6 6 32 32 7 7 33 33 7 7 34 34 8 8 35 35 8 8 36 36 9 9 37 37 10 10 38 38 11 11 40 40 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 2 2 2 2 3 3 3 3 6 6 6 6 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 19 19 19 19 19 19 19 19 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 4 7 4 7 5 8 5 8 11 12 11 12 5 9 5 9 13 14 13 14 4 10 4 10 15 16 15 16 3 10 3 10 17 29 17 29 18 30 18 30 20 31 20 31 21 32 21 32 22 33 22 33 23 34 23 34 24 35 24 35 25 36 25 36 19 37 19 37 19 38 19 38 26 40 26 40 26 41 26 41 27 42 27 42 27 43 27 43 28 44 28 44 28 45 28 45 18 39 18 39 17 39 17 39 21 46 21 46 20 46 20 46 23 47 23 47 22 47 22 47 25 48 25 48 24 48 24 48 0.1373 179.9599 179.9816 -0.1959 0.0762 179.4996 -179.7663 -0.3429 90.0029 -90.0037 -90.1784 89.815 -0.2919 179.2506 179.8927 -0.5647 90.0023 -90.0045 -90.2145 89.7787 -0.2518 178.896 -179.6678 -0.52 89.9968 -89.9907 -90.6693 89.3432 0.3356 -178.7704 -179.1889 1.7051 -179.2625 0.3357 0.1927 179.7908 179.2952 -0.7758 -1.7592 178.1699 -179.9918 0.0324 0.0148 -179.961 179.9965 -0.042 -0.0101 179.9514 -179.9831 0.0067 0.0237 -179.9865 179.9888 -0.0034 -0.018 179.9898 -179.9875 -0.034 0.0 179.9535 179.9896 0.0398 0.0022 -179.9477 -1.0731 178.8492 179.3077 -0.77 -0.1838 179.9856 179.8869 0.0562 -0.0092 179.9972 179.967 -0.0266 -0.0002 179.9933 -179.9623 0.0312 -0.0235 179.9785 179.9865 -0.0115 0.012 -179.986 -179.9956 0.0064 -0.0064 179.9855 -179.9607 0.0313 0.0021 -179.9838 179.9528 -0.0331 -0.2067 179.9705 179.8731 0.0503 1.3379 -178.8345 -178.8269 1.0007 -0.0011 -179.9941 179.9925 -0.0005 0.0058 179.9988 -179.9877 0.0054 0.0174 -179.9998 -179.9846 -0.0018 -0.0117 -179.9944 179.9864 0.0036 0.0107 179.9857 -179.9813 -0.0062 -0.0085 -179.9836 179.9774 0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 288 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 48 48 48 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= 21736 NPrTT= 112276 LenC2= 18854 LenP2D= 58883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.04D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00836 0.01057 0.01292 0.01543 0.01671 0.01680 0.01798 0.01831 0.01909 0.01925 0.01940 0.01990 0.02004 0.02090 0.02126 0.02139 0.02146 0.02150 0.02152 0.02153 0.02154 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02160 0.02163 0.02171 0.02184 0.02193 0.02214 0.02231 0.02265 0.02445 0.02524 0.02650 0.02781 0.02958 0.03546 0.12661 0.14590 0.15865 0.15974 0.15986 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16011 0.16017 0.16020 0.16040 0.16093 0.17875 0.21720 0.21876 0.21979 0.21997 0.22000 0.22004 0.22012 0.22020 0.22521 0.23156 0.23364 0.23506 0.24046 0.24262 0.24830 0.25060 0.25257 0.25437 0.25945 0.26457 0.31181 0.33770 0.34468 0.34771 0.34854 0.34883 0.34904 0.35041 0.35073 0.35115 0.35122 0.35127 0.35147 0.35218 0.35259 0.35262 0.35266 0.35270 0.35273 0.35277 0.35279 0.35283 0.35419 0.35828 0.36109 0.38138 0.38272 0.39141 0.40735 0.41926 0.42146 0.42166 0.42230 0.42447 0.42675 0.43269 0.46119 0.46223 0.46282 0.46411 0.46445 0.46465 0.46480 0.46485 0.46513 0.46553 0.46717 0.49905 0.51471 0.52723 0.55148 0.56386 RFO step: Lambda=-5.12094549D-08. 1 2 0.00045672 0.00000007 0.00000009 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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 2.72076 2.72119 2.80530 2.70685 2.80508 2.70726 2.80511 2.83867 2.66337 2.66345 2.68894 2.68922 2.68994 2.69093 2.68987 2.69132 2.67476 2.07605 2.67485 2.07613 2.66616 2.06933 2.66627 2.06937 2.66593 2.06977 2.66957 2.07167 2.66606 2.06956 2.66928 2.07158 2.67434 2.07503 2.67436 2.07506 2.07768 2.67343 2.07084 2.67367 2.07084 2.67426 2.07110 2.67208 2.07140 2.67445 2.07105 2.67195 2.07137 2.07100 2.07082 2.07084 1.91111 2.18515 2.18693 1.88496 2.21046 2.18525 1.88484 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0.00013 0.00011 0.00022 0.00023 0.00015 0.00016 0.00007 -0.00020 -0.00010 -0.00025 -0.00015 -0.00005 -0.00006 -0.00002 -0.00003 -0.00014 -0.00009 -0.00002 0.00004 -0.00004 0.00012 -0.00006 0.00010 0.00000 -0.00004 0.00010 0.00006 0.00004 -0.00008 -0.00004 -0.00017 -0.00006 -0.00013 -0.00017 -0.00024 -0.00003 -0.00005 0.00006 0.00004 -0.00012 -0.00010 -0.00022 -0.00020 0.00002 0.00000 0.00002 0.00001 0.00008 0.00009 0.00002 0.00004 0.00003 0.00003 -0.00013 -0.00014 -0.00001 0.00000 0.00003 0.00004 0.00001 -0.00002 0.00014 0.00011 0.00000 0.00003 0.00006 0.00010 2.72072 2.72112 2.80520 2.70684 2.80517 2.70721 2.80502 2.83867 2.66340 2.66344 2.68897 2.68920 2.68995 2.69088 2.68988 2.69134 2.67474 2.07605 2.67488 2.07613 2.66614 2.06933 2.66628 2.06938 2.66593 2.06975 2.66958 2.07167 2.66605 2.06958 2.66928 2.07159 2.67438 2.07502 2.67435 2.07506 2.07768 2.67344 2.07084 2.67366 2.07084 2.67426 2.07110 2.67208 2.07139 2.67446 2.07106 2.67195 2.07138 2.07100 2.07082 2.07083 1.91114 2.18515 2.18690 1.88497 2.21058 2.18513 1.88483 2.21068 2.18561 1.87184 2.19033 2.21847 1.87165 2.19131 2.21776 2.10819 2.10940 2.06560 2.11079 2.11174 2.06060 2.11315 2.10946 2.06055 2.25771 2.01011 2.01535 2.25765 2.01053 2.01500 2.10901 2.08228 2.09186 2.10852 2.08262 2.09203 2.11101 2.07944 2.09271 2.11215 2.08046 2.09016 2.11082 2.07934 2.09300 2.11234 2.08015 2.09023 2.24584 2.01745 2.01969 2.24629 2.01714 2.01955 2.25395 2.01457 2.01466 2.09886 2.08834 2.09598 2.09919 2.08831 2.09568 2.10079 2.08775 2.09464 2.09834 2.08904 2.09578 2.10090 2.08762 2.09466 2.09821 2.08933 2.09561 2.08516 2.09902 2.09901 2.08346 2.09981 2.09991 2.08353 2.09969 2.09996 -0.00802 -3.07642 3.13279 0.06440 -0.00861 -3.08366 3.13376 0.05871 0.81302 -2.32852 -2.32947 0.81217 0.02064 -3.04874 3.09038 0.02100 0.87339 -2.27978 -2.18299 0.94702 0.02099 -3.04954 3.09725 0.02672 0.86619 -2.28253 -2.19791 0.93656 -0.02593 3.04321 3.04194 -0.17211 -3.13597 0.01109 0.09213 -3.04400 -3.13593 0.01081 0.09075 -3.04570 3.13760 0.00404 -0.00404 -3.13760 3.13718 0.00319 -0.00437 -3.13835 3.12674 -0.00752 -0.00360 -3.13787 -3.12543 0.04734 0.00490 -3.10551 3.13085 -0.00324 -0.00381 -3.13790 -3.12870 0.04581 0.00598 -3.10270 0.03640 -3.12813 -3.11068 0.00798 0.03729 -3.12777 -3.10946 0.00866 0.00815 -3.13591 -3.14152 -0.00240 0.00871 -3.13560 -3.14053 -0.00166 -0.00067 -3.13902 3.13354 -0.00481 -0.00193 -3.13544 3.10831 -0.02520 -0.00125 -3.13915 3.13278 -0.00512 -0.00309 -3.13529 3.10540 -0.02680 -0.04361 3.09837 3.12094 -0.02026 -0.04319 3.09801 3.12190 -0.02008 -0.00379 3.13761 3.14029 -0.00150 -0.00457 3.13722 3.13976 -0.00164 0.00373 3.14148 -3.14112 -0.00337 -0.00244 -3.14019 3.13104 -0.00671 0.00424 -3.14148 -3.14107 -0.00360 -0.00209 -3.13955 3.13007 -0.00739 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000009 0.001903 0.000457 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.775071e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 2 3 6 4 7 5 8 5 9 10 11 12 13 14 15 16 17 29 18 30 20 31 21 32 22 33 23 34 24 35 25 36 19 37 19 38 39 26 40 26 41 27 42 27 43 28 44 28 45 46 47 48 1.4398 1.44 1.4845 1.4324 1.4844 1.4326 1.4844 1.5022 1.4094 1.4094 1.4229 1.4231 1.4235 1.424 1.4234 1.4242 1.4154 1.0986 1.4155 1.0986 1.4109 1.095 1.4109 1.0951 1.4107 1.0953 1.4127 1.0963 1.4108 1.0952 1.4125 1.0962 1.4152 1.0981 1.4152 1.0981 1.0995 1.4147 1.0958 1.4148 1.0958 1.4152 1.096 1.414 1.0961 1.4153 1.096 1.4139 1.0961 1.0959 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 1 5 2 2 5 3 3 4 1 1 11 2 2 13 3 3 15 4 4 17 5 5 18 6 6 20 6 6 21 7 7 22 7 7 23 8 8 24 8 8 25 9 9 19 10 10 19 17 17 18 11 11 26 12 12 26 13 13 27 14 14 27 15 15 28 16 16 28 20 20 21 22 22 23 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 3 6 6 4 7 7 5 8 8 5 9 9 4 10 10 11 12 12 13 14 14 15 16 16 17 29 29 18 30 30 20 31 31 21 32 32 22 33 33 23 34 34 24 35 35 25 36 36 19 37 37 19 38 38 18 39 39 26 40 40 26 41 41 27 42 42 27 43 43 28 44 44 28 45 45 21 46 46 23 47 47 25 48 48 109.4987 125.1997 125.3016 108.0004 126.6499 125.2057 107.9934 126.6625 125.2271 107.2505 125.4978 127.1073 107.236 125.5515 127.073 120.7906 120.8587 118.3507 120.9399 120.9953 118.0617 121.0732 120.8608 118.0648 129.3566 115.1754 115.4674 129.3535 115.1888 115.4572 120.8374 119.3058 119.8552 120.8086 119.3249 119.865 120.9528 119.1433 119.9026 121.0185 119.2016 119.7558 120.9387 119.1397 119.9202 121.0265 119.1833 119.7636 128.6787 115.5873 115.7223 128.7008 115.5781 115.7086 129.1432 115.4281 115.4287 120.255 119.6533 120.0915 120.2741 119.6524 120.0733 120.3676 119.6183 120.0138 120.2262 119.6931 120.079 120.3721 119.6125 120.0151 120.2171 119.7107 120.0699 119.4715 120.2648 120.2637 119.3725 120.3104 120.3167 119.3797 120.3023 120.3175 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 6 2 2 6 6 2 2 3 3 1 1 7 7 1 1 4 4 1 1 8 8 1 1 5 5 2 2 9 9 2 2 5 5 3 3 4 4 1 1 12 12 1 1 11 11 2 2 14 14 2 2 13 13 3 3 16 16 3 3 15 15 4 4 29 29 5 5 30 30 6 6 31 31 6 6 32 32 7 7 33 33 7 7 34 34 8 8 35 35 8 8 36 36 9 9 37 37 10 10 38 38 11 11 40 40 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 2 2 2 2 3 3 3 3 6 6 6 6 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 19 19 19 19 19 19 19 19 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 4 7 4 7 5 8 5 8 11 12 11 12 5 9 5 9 13 14 13 14 4 10 4 10 15 16 15 16 3 10 3 10 17 29 17 29 18 30 18 30 20 31 20 31 21 32 21 32 22 33 22 33 23 34 23 34 24 35 24 35 25 36 25 36 19 37 19 37 19 38 19 38 26 40 26 40 26 41 26 41 27 42 27 42 27 43 27 43 28 44 28 44 28 45 28 45 18 39 18 39 17 39 17 39 21 46 21 46 20 46 20 46 23 47 23 47 22 47 22 47 25 48 25 48 24 48 24 -0.4952 -176.2932 179.4752 3.6772 -0.4656 -176.6785 179.564 3.351 46.5788 -133.4308 -133.4553 46.5351 1.2119 -174.6695 177.086 1.2047 50.0378 -130.6134 -125.0697 54.2791 1.1937 -174.7561 177.4749 1.5251 49.6455 -130.7685 -125.9441 53.642 -1.498 174.3719 174.2973 -9.8328 -179.6565 0.6527 5.2775 -174.4133 -179.6843 0.6076 5.1657 -174.5423 179.7597 0.2218 -0.231 -179.7688 179.7527 0.1958 -0.2567 -179.8135 179.1594 -0.4219 -0.208 -179.7893 -179.086 2.7065 0.281 -177.9265 179.3851 -0.1899 -0.2122 -179.7871 -179.2623 2.6173 0.3358 -177.7845 2.0721 -179.2371 -178.2378 0.4529 2.1482 -179.2023 -178.1444 0.5051 0.4702 -179.6714 -179.9944 -0.1361 0.5075 -179.6518 -179.938 -0.0973 -0.036 -179.8594 179.5422 -0.2813 -0.1103 -179.645 178.0874 -1.4473 -0.0741 -179.855 179.4975 -0.2833 -0.1736 -179.6313 177.936 -1.5217 -2.4972 177.5262 178.8135 -1.1631 -2.4677 177.5088 178.8842 -1.1392 -0.2185 179.7713 179.9238 -0.0864 -0.2664 179.7438 179.8936 -0.0962 0.2119 179.9919 -179.9654 -0.1854 -0.1393 -179.9193 179.3936 -0.3865 0.2422 -179.9925 -179.9779 -0.2125 -0.1194 -179.8847 179.3363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.29959999999977 AuxInfo=1/0/N:27,28,26,19,22,23,24,25,20,21,17,18,13,14,15,16,11,12,9,10,7,8,6,4,5,2,3,1/E:(1,2)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:48C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s17s18;s11;s12;s13;s14;s15;s16;s20s21;s22s23;s24s25;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.351408 0.000000 1.472237 2.303356 0.000000 2.258108 1.465873 2.252610 0.000000 2.318087 2.380811 1.357365 1.466501 0.000000 1.467151 2.499832 2.616993 3.688119 3.726343 0.000000 2.501663 1.465271 3.726253 2.637647 3.810818 3.036814 0.000000 2.602540 3.706813 1.468544 3.688025 2.513356 3.162853 5.063620 0.000000 3.544618 2.481735 3.556217 1.341862 2.516760 4.918954 3.127619 4.947864 0.000000 3.720163 3.794604 2.490580 2.628157 1.446177 5.065353 5.183805 3.047098 3.188290 0.000000 2.480371 3.366129 3.473075 4.541939 4.575420 1.395824 3.687682 3.814953 5.716576 5.860678 0.000000 2.480500 3.366292 3.470601 4.541902 4.571493 1.395765 3.690480 3.805288 5.722678 5.846446 2.416033 0.000000 3.369413 2.479801 4.578671 3.498858 4.661550 3.689141 1.396437 5.855054 3.812908 5.979577 4.534762 3.841398 0.000000 3.369605 2.479961 4.578372 3.496014 4.661815 3.691992 1.396455 5.859126 3.800235 5.988809 3.841428 4.541327 2.416126 0.000000 3.453959 4.554374 2.480015 4.545034 3.382693 3.801842 5.850220 1.394911 5.753138 3.716664 3.970131 4.636694 6.821310 6.384690 0.000000 3.454142 4.548706 2.480219 4.537211 3.373781 3.806439 5.844742 1.394915 5.748632 3.691194 4.653014 3.964029 6.373598 6.821374 2.416025 0.000000 4.761638 3.857275 4.416368 2.509981 3.129841 6.197913 4.567427 5.635027 1.443767 3.136269 6.986965 6.997381 5.176304 5.157572 6.367183 6.367356 0.000000 4.803754 4.572538 3.737856 3.178379 2.495341 6.221529 5.812219 4.385504 3.172062 1.339157 7.013868 7.004868 6.548591 6.552878 4.979654 4.960635 2.513956 0.000000 5.207278 4.594475 4.479894 3.131950 3.123495 6.674210 5.567432 5.435493 2.517177 2.511643 7.469298 7.474059 6.226340 6.215300 6.086019 6.082115 1.338760 1.441679 0.000000 3.760608 4.634532 4.738851 5.887002 5.913633 2.417687 4.728583 4.854844 7.048481 7.178282 1.394895 2.789943 5.352836 4.781478 4.909741 5.479761 8.350234 8.366589 8.849000 0.000000 3.760571 4.634574 4.736914 5.886903 5.910500 2.417472 4.730721 4.847105 7.053381 7.166574 2.789640 1.394884 4.779627 5.359975 5.462691 4.908077 8.358903 8.358968 8.852960 2.416034 0.000000 4.638415 3.759911 5.922391 4.771149 6.008566 4.730950 2.418639 7.179989 4.892094 7.319398 5.353973 4.782804 1.394876 2.789860 8.081322 7.706343 6.199658 7.815685 7.357020 5.952476 5.444460 0.000000 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9.767997 10.266863 6.558729 0.000000 5.334605 6.619871 4.342551 6.631612 5.293853 5.406403 7.945200 2.858201 7.894108 5.316116 6.423138 4.917066 8.409301 8.993725 2.452029 2.450455 8.383587 6.571590 7.859573 6.935431 5.576999 9.762108 10.272359 1.415259 1.413935 6.565026 10.624945 0.000000 4.086576 2.713964 4.463432 2.123824 3.541132 5.297195 2.719464 5.922055 1.098597 4.288027 5.712510 6.392245 3.751987 2.629186 6.866756 6.644859 2.132511 4.269896 3.475661 7.042010 7.600915 4.492184 3.608543 8.226514 8.043995 7.890700 4.439313 8.752144 0.000000 4.088100 4.464054 2.715434 3.541163 2.124050 5.300544 5.922503 2.722397 4.288181 1.098639 6.395083 5.717807 6.859848 6.652414 3.762707 2.623681 4.270285 2.132468 3.475773 7.605362 7.048417 8.220480 8.050173 4.503073 3.606397 7.896513 8.752122 4.444756 5.355830 0.000000 2.737646 2.971300 3.980817 4.244807 4.736046 2.179260 2.844424 4.802262 5.268081 6.045206 1.095040 3.437101 3.253915 3.342400 4.661881 6.147306 6.592368 7.085377 7.300547 2.174364 3.916748 4.016948 4.091864 5.899099 7.133909 3.440773 4.391803 7.035048 5.214858 6.465392 0.000000 2.739539 3.982124 2.975246 4.738314 4.248666 2.179624 4.799391 2.844535 6.046592 5.272851 3.437230 1.095065 4.655490 6.143871 3.238841 3.349860 7.088019 6.596918 7.304363 3.917277 2.174545 5.890234 7.127658 3.998771 4.092906 3.441194 7.026562 4.381388 6.464611 5.220527 4.343329 0.000000 3.034722 2.738398 4.260017 3.903988 4.703784 2.941761 2.178159 5.355775 4.611299 6.051599 3.297102 3.479483 1.095274 3.434806 6.005116 6.164075 5.945345 6.915531 6.866865 4.063824 4.205949 2.174958 3.917208 7.232553 7.368149 4.467893 3.442598 7.846396 4.332228 6.670082 3.540024 3.832651 0.000000 3.956560 2.741958 4.778926 3.074540 4.377488 4.733569 2.180095 6.161273 3.006148 5.392891 4.520773 6.100773 3.435832 1.096283 6.630979 7.287789 4.133747 5.724149 5.244360 5.744784 7.053912 3.915233 2.175942 8.030508 8.582775 6.909836 3.441542 8.915354 2.489819 6.291489 3.655572 6.570582 4.342007 0.000000 3.035769 4.267028 2.740991 4.714966 3.914154 2.936073 5.364491 2.177998 6.065358 4.625024 3.479430 3.280812 6.010739 6.178724 1.095166 3.434871 6.931701 5.961411 6.883778 4.201808 4.046058 7.241302 7.384042 2.175118 3.917451 4.455508 7.859735 3.442802 6.682734 4.345451 3.839277 3.520642 5.774543 6.063012 0.000000 3.955360 4.772414 2.739035 4.365877 3.062848 4.739304 6.152801 2.180039 5.378371 2.990645 6.105885 4.533807 6.616156 7.282645 3.435780 1.096234 5.707858 4.116859 5.227173 7.063882 5.761677 8.014505 8.575082 3.914996 2.175848 6.924617 8.902833 3.441254 6.277045 2.475698 6.571179 3.670737 6.044705 7.285450 4.341793 0.000000 5.791604 4.656284 5.626327 3.474795 4.295874 7.191988 5.036142 6.882619 2.133458 4.269564 7.785843 8.179550 6.055901 4.879563 7.958454 7.285996 1.098060 3.480150 2.134809 9.168263 9.502987 6.796247 5.773166 9.183746 8.608557 9.951887 6.677284 9.479875 2.362065 5.330746 7.309374 8.036036 6.499511 4.434872 7.966039 6.741800 0.000000 5.792013 5.625782 4.657108 4.295155 3.474785 7.193533 6.881585 5.038495 4.269123 2.133406 8.179829 7.789660 7.948121 7.293889 6.068133 4.872912 3.480048 1.098075 2.134673 9.504481 9.172739 9.173748 8.614540 6.809562 5.769718 9.955147 9.477391 6.683606 5.330402 2.361804 8.034081 7.314446 7.949424 6.758571 6.516117 4.418366 4.266403 0.000000 6.403067 5.694384 5.695121 4.270384 4.270802 7.887566 6.561586 6.563313 3.475973 3.476161 8.701959 8.703933 7.648233 6.650118 7.660193 6.642333 2.132555 2.132570 1.099460 10.100960 10.102637 8.637484 7.768328 8.649895 7.763101 10.740653 8.697166 8.701722 4.261689 4.261595 8.356609 8.360531 7.877779 6.082686 7.895543 6.065043 2.363942 2.363728 0.000000 4.699426 5.250623 5.881367 6.602576 6.928816 3.452835 4.953469 6.285816 7.676124 8.229303 2.172853 3.918039 4.737448 5.476839 5.788567 7.529494 9.028268 9.394512 9.715265 1.095843 3.439324 5.087004 5.784385 6.667240 8.227051 2.181032 5.608486 7.851732 7.563453 8.475036 2.498164 5.013103 4.744967 5.965921 4.958159 8.096143 9.742516 10.297738 10.789556 0.000000 4.700384 5.880519 5.254602 6.929367 6.606037 3.452772 6.280233 4.957564 8.228373 7.681483 3.917537 2.172897 5.784165 7.519587 4.725807 5.490924 9.395194 9.033014 9.718173 3.439182 1.095843 6.659064 8.214082 5.072666 5.795577 2.180950 7.839534 5.606403 8.471099 7.571084 5.012576 2.498383 4.958838 8.087081 4.724020 5.986698 10.297208 9.748577 10.792652 4.348576 0.000000 5.305522 4.701295 6.628100 5.824494 6.925110 5.034493 3.454112 7.778092 6.129317 8.258813 4.767611 5.605635 2.172478 3.915273 8.292458 8.654485 7.435246 8.940210 8.607498 5.123821 5.903219 1.095980 3.437600 9.527886 9.847614 5.685987 2.180705 10.250286 5.441403 8.991316 4.725865 6.141490 2.498434 5.011172 7.886535 8.530423 7.690999 10.019970 9.521126 5.342855 6.618985 0.000000 5.888574 4.705111 6.977122 5.299668 6.706069 6.265818 3.457323 8.359758 5.021249 7.784914 5.701652 7.531611 3.918042 2.175144 8.767568 9.491562 6.068494 8.045167 7.364465 6.559693 8.196380 3.438348 1.096135 10.159013 10.792232 7.773616 2.180497 11.099307 4.111221 8.712414 4.832924 8.145697 5.013311 2.499855 8.114066 9.450653 6.026905 9.095166 8.082652 6.476877 9.214489 4.347607 0.000000 5.305828 6.632794 4.702854 6.933542 5.832336 5.031179 7.783963 3.453946 8.270025 6.142142 5.609959 4.751883 8.293003 8.668098 2.172455 3.915112 8.954667 7.451305 8.623758 5.905349 5.106616 9.531451 9.862219 1.095954 3.437662 5.677779 10.260350 2.180789 9.001241 5.454925 6.152044 4.702389 7.879956 8.549685 2.498630 5.010906 10.034988 7.708990 9.538917 6.626096 5.318269 10.056987 10.604666 0.000000 5.888221 6.973309 4.703741 6.699328 5.293742 6.271383 8.354081 3.457576 7.775830 5.014046 7.540077 5.710122 8.754177 9.490920 3.918380 2.175187 8.035105 6.059646 7.354397 8.210010 6.574179 10.144710 10.789172 3.438378 1.096124 7.789702 11.090072 2.180326 8.702530 4.105310 8.151747 4.837802 8.095430 9.456382 5.013541 2.500104 9.084095 6.018108 8.071739 9.229184 6.493595 10.585746 11.663549 4.347547 0.000000 5.433514 6.372668 6.375221 7.668644 7.670195 3.949015 6.352817 6.358265 8.896740 8.900145 3.443779 3.444093 5.829586 7.269714 5.825784 7.283241 10.208652 10.210886 10.737118 2.182958 2.183060 6.330024 7.679279 6.327627 7.693676 1.095925 7.255974 7.263205 8.929136 8.935422 4.346305 4.346623 5.351075 7.861781 5.337880 7.878348 11.024656 11.028302 11.836578 2.516500 2.516307 6.272323 8.537527 6.262894 8.556093 0.000000 6.409623 5.438428 7.709992 6.365224 7.720575 6.391694 3.954132 9.022288 6.298845 8.969890 5.807933 7.345786 3.445210 3.444920 9.460484 10.063597 7.494349 9.413914 8.821688 6.300521 7.734583 2.183760 2.182789 10.798781 11.333559 7.264517 1.095828 11.674497 5.363408 9.841455 5.283097 7.987131 4.347886 4.347542 8.874433 9.973114 7.503244 10.509112 9.616508 6.199417 8.614995 2.516428 2.516543 11.257551 12.153661 7.853715 0.000000 6.409404 7.710242 5.438388 7.721591 6.366572 6.393195 9.022051 3.954040 8.971380 6.303101 7.353513 5.804032 9.452975 10.070392 3.445347 3.444659 9.417097 7.499952 8.826410 7.744738 6.300156 10.792293 11.339537 2.183775 2.182744 7.270815 11.674439 1.095840 9.841641 5.369167 7.996735 5.271069 8.860116 9.986575 4.348052 4.347344 10.512044 7.510545 9.621872 8.628681 6.195459 11.246413 12.163817 2.516410 2.516338 7.861140 12.714680 0.000000 0.2157712 0.1691900 0.1010521 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= 309 311 311 312 312 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 21736 NPrTT= 112276 LenC2= 18730 LenP2D= 58304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.21D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 310 310 310 310 310 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1077.06714210198 -1077.20511755446 -0.137975452482 -1077.43439408312 -0.229276528657 -1077.40002745921 0.034366623908 -1077.44136711824 -0.041339659035 -1077.44370254627 -0.002335428031 -1077.44385061053 -0.000148064253 -1077.44387375664 -0.000023146115 -1077.44371205878 0.000161697862 -1077.44371344705 -0.000001388275 -1077.44371305445 0.000000392604 -1077.44371378474 -0.000000730285 -1077.44371380532 -0.000000020585 -1077.44371380811 -0.000000002784 -1077.44371380895 -0.000000000841 -1077.44371380912 -0.000000000175 -1077.44371380908 0.000000000042 -1077.44371381 17 1.073545598251e+03 -7.177852730995e+03 2.689109061104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818726. IVT= 330326 IEndB= 330326 NGot= 2818572288 MDV= 1499291483 LenX= 1499291483 LenY= 1499188642 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.63696727e-02 -2.87892500e-01 1.37791273e-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 48 6 6 6 6 6 6 6 6 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 -0.041026444 0.016582584 -0.000185560 0.010381288 -0.038126832 0.000133659 -0.004293127 0.043994812 0.000471085 0.010882351 0.023122498 0.000189337 -0.013992510 -0.029198404 0.000648156 -0.005797968 -0.012111411 -0.000251039 -0.011123934 -0.009546995 -0.000043071 0.015446680 -0.005105213 -0.000299623 0.018976208 -0.045259010 -0.000477717 0.010365572 0.051429171 -0.000156186 -0.000096602 0.001861420 -0.011458195 -0.000202749 0.001895302 0.011420055 0.002186492 0.000069929 0.011780284 0.002372726 0.000001359 -0.011713983 -0.002964345 0.001813549 -0.012274670 -0.002878471 0.001612844 0.012342520 0.050564250 0.019696800 -0.000543767 0.008375328 -0.052963624 -0.000306149 -0.051719063 -0.012658128 0.000629100 0.000760737 0.004913501 -0.009010553 0.000683844 0.005014806 0.008835440 0.005159902 0.001347982 0.009411133 0.005190685 0.001261873 -0.009267398 -0.005133366 0.002400051 -0.009782497 -0.005312496 0.002393848 0.009663490 0.001497117 0.013387168 0.000166329 0.013350986 0.003073270 -0.000073490 -0.012243519 0.005918500 0.000184397 0.006589462 0.005379413 0.000021406 -0.004750133 0.007135398 -0.000174189 -0.000659534 -0.005008788 -0.003792501 -0.000706490 -0.004994856 0.003847168 -0.005045994 -0.001292420 0.003484623 -0.005034742 -0.001306458 -0.003536165 0.004683609 -0.002408599 -0.003495483 0.004679147 -0.002413219 0.003467904 0.003948133 -0.004960274 0.000023942 -0.005638687 -0.003221858 0.000002030 0.000008961 -0.006925238 0.000024531 0.000473185 0.003286667 -0.005895961 0.000414974 0.003336256 0.005932355 0.003271553 0.000903260 0.005877565 0.003342356 0.000871806 -0.005914468 -0.003091667 0.001579615 -0.005812990 -0.003096030 0.001537696 0.005866376 0.000755792 0.006915978 0.000004463 0.006728589 0.001617564 0.000011509 -0.006282056 0.003146404 0.000026797 0.052963624 0.013102754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1077.48451546327 -1077.48453512213 -0.000019658862 -1077.48453495644 0.000000165690 -1077.48453519310 -0.000000236656 -1077.48453523412 -0.000000041022 -1077.48453524481 -0.000000010687 -1077.48453524624 -0.000000001436 -1077.48453524619 0.000000000053 -1077.48453524624 -0.000000000051 -1077.48453525 9 1.071676701019e+03 -7.119874381566e+03 2.661012422103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818726. IVT= 330326 IEndB= 330326 NGot= 2818572288 MDV= 1499291483 LenX= 1499291483 LenY= 1499188642 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= 51360 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 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0.659069 0.666375 0.672641 0.674921 0.683542 0.685361 0.704195 0.711327 0.713842 0.725897 0.740804 0.754054 0.755587 0.766850 0.794714 0.844141 0.875217 0.883899 0.886714 0.906777 0.912354 0.915185 0.923852 0.930756 0.934322 0.942077 0.948457 0.953503 0.964405 0.976690 0.977334 0.984634 0.987948 0.999933 1.006192 1.035280 1.054537 1.056010 1.063965 1.086264 1.108290 1.116513 1.124310 1.129410 1.148335 1.155603 1.168020 1.180426 1.201403 1.205158 1.213873 1.229689 1.255444 1.268368 1.276967 1.279137 1.293957 1.294811 1.326981 1.356711 1.386327 1.395805 1.406550 1.503424 1.509849 1.511670 1.515914 22.259332 22.415104 22.415558 22.442009 22.507973 22.551113 22.557140 22.558738 22.562730 22.577008 22.581474 22.596295 22.618673 22.632368 22.658412 22.673761 22.678848 22.685149 22.693911 22.701688 22.728166 22.730951 22.777232 22.783950 22.786562 22.789417 22.809228 22.849208 15.955778 15.953554 15.953833 15.952965 15.952677 15.952822 15.953645 15.954118 15.955179 15.955819 15.953309 15.955709 15.955699 15.955943 15.952138 15.955942 15.955844 15.952407 15.955324 15.956008 15.955854 15.955882 15.954395 15.954378 15.954088 15.954258 15.954256 15.954272 1.466113 1.481875 1.488156 1.494603 1.516239 1.570322 1.583879 1.604342 1.631898 1.603601 1.612169 1.614191 1.596658 1.649072 1.578132 1.550846 1.517709 1.461199 1.458609 1.453682 1.493093 1.531637 1.184875 1.261296 1.287764 1.055021 1.180343 1.226726 1.312012 1.350017 1.227011 1.350783 1.292790 1.353191 1.318186 1.313122 1.266080 1.184738 1.189660 1.197119 1.419970 1.357211 1.362012 1.031343 1.416153 1.131145 1.019486 1.033640 1.386202 1.262622 1.209425 1.452567 1.451019 1.371711 1.368923 1.186772 1.479791 1.104819 1.168205 1.158594 1.129180 1.177374 1.184584 1.174196 1.261322 1.305225 1.377833 1.428590 1.426340 1.342402 1.390401 1.453980 1.432401 1.449482 1.688873 1.602447 1.397358 1.427418 1.513230 1.194515 1.233590 1.245786 1.587188 1.605213 1.366936 1.109970 1.124747 1.141187 1.177964 1.209526 1.098692 1.161433 1.178459 1.203297 1.257644 1.246225 1.190839 1.291118 1.231381 1.453651 0.980564 1.578212 1.916669 0.863288 0.960025 1.204364 1.263053 1.337659 1.071977 1.178808 1.330584 1.112406 1.274075 1.105582 1.403612 1.212538 1.197698 1.506690 1.374933 1.388400 1.432224 1.595168 1.697907 1.339215 1.869220 1.525099 1.430262 1.529909 1.586978 1.859763 1.585136 1.571933 1.411723 1.541644 1.619084 1.450362 1.661798 1.919296 1.839821 1.706080 1.765197 1.825532 1.592037 1.753621 1.750174 1.615534 1.870017 1.476623 1.461861 1.876587 1.562099 1.946730 1.677650 1.717197 1.811261 1.539267 1.680617 2.048486 1.864950 1.673638 1.651821 1.926813 1.812353 2.122122 1.941416 2.363796 2.358400 2.107914 2.027339 1.676552 2.023654 2.255627 2.097309 1.952053 2.103194 2.056473 1.888003 1.976534 1.998192 2.415481 1.918163 1.934953 2.298079 2.081958 2.318541 2.188092 2.068897 1.925549 2.052355 2.305877 2.893541 3.238275 2.942743 1.677763 2.738916 1.895956 2.198711 2.138002 2.428163 2.540808 2.134744 2.207368 2.021745 2.050255 2.498235 2.388392 2.327595 2.714586 2.316797 2.350639 2.294922 2.464871 2.380635 2.568982 2.703181 2.619900 2.806494 2.833124 2.728616 2.884219 2.849694 2.803637 2.894090 2.720632 2.792152 2.910925 2.896196 2.947580 2.743652 2.961199 2.937911 2.869305 3.123104 3.105359 2.929744 2.837331 3.000122 2.700162 2.693117 2.636093 2.644304 2.677906 2.707598 2.798971 2.954424 2.778266 2.635680 2.625610 2.807177 2.745316 3.057034 2.834367 2.650692 2.855453 3.186968 3.117677 2.829275 2.889455 2.777555 2.806795 2.919805 2.915492 2.930434 2.927056 57.413145 57.406589 57.408773 57.406373 57.412176 57.406946 57.406166 57.405790 57.405618 57.410525 57.409137 57.403778 57.400369 57.401298 57.403332 57.397357 57.396530 57.395302 57.400259 57.400825 57.398862 57.400968 57.397173 57.381433 57.381720 57.381475 57.389757 57.394576 1.071676701019D+03 PT23354.500S 2017-07-10T16:14:56.000+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 48 C C C C C C C C 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 -0.009073 -0.058012 -0.077465 0.369501 0.256201 0.349789 0.333511 0.322848 -0.470252 -0.390952 -0.411256 -0.410900 -0.409619 -0.410335 -0.412750 -0.413953 -0.210608 -0.219596 -0.205210 -0.239366 -0.239472 -0.232711 -0.232784 -0.232114 -0.232408 -0.254602 -0.253530 -0.254088 0.248277 0.252144 0.234136 0.233971 0.244022 0.244283 0.244865 0.245390 0.207118 0.207144 0.209070 0.230469 0.230497 0.231043 0.231070 0.230319 0.230386 0.231308 0.232198 0.231496 0.00000 -9.91483 -9.91430 -9.91429 -9.91404 -9.91403 -9.91391 -9.90388 -9.90382 -9.90374 -9.90297 -9.90297 -9.90291 -9.90291 -9.90246 -9.90242 -9.90231 -9.90229 -9.90181 -9.90173 -9.90081 -9.90077 -9.89964 -9.89959 -0.80920 -0.77479 -0.77275 -0.76855 -0.74743 -0.71862 -0.69604 -0.68982 -0.67620 -0.67059 -0.66967 -0.66922 -0.65414 -0.62655 -0.59011 -0.57332 -0.55621 -0.54110 -0.53991 -0.53920 -0.53569 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AuxInfo=1/0/N:27,28,26,19,22,23,24,25,20,21,17,18,13,14,15,16,11,12,9,10,7,8,6,4,5,2,3,1/E:(1,2)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:48C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s17s18;s11;s12;s13;s14;s15;s16;s20s21;s22s23;s24s25;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000136819 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C28H20)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.29959999999977 0 1 AuxInfo=1/0/N:27,28,26,19,22,23,24,25,20,21,17,18,13,14,15,16,11,12,9,10,7,8,6,4,5,2,3,1/E:(1,2)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:48C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s17s18;s11;s12;s13;s14;s15;s16;s20s21;s22s23;s24s25;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5381.inp" -scrdir="/scratch/" chk=000136819-Freq.chk nprocshared=8 mem=21GB #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 000136819 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 12 12 12 12 12 12 12 12 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 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 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000195 0.000053 0.062945 0.017322 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.810091e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2309.7007006584 320 752 320 94 94 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 48 48 48 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 0 336.29959999999977 AuxInfo=1/0/N:27,28,26,19,22,23,24,25,20,21,17,18,13,14,15,16,11,12,9,10,7,8,6,4,5,2,3,1/E:(1,2)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:48C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s17s18;s11;s12;s13;s14;s15;s16;s20s21;s22s23;s24s25;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.439766 0.000000 1.439991 2.351710 0.000000 2.323642 1.432402 2.363093 0.000000 2.323897 2.363142 1.432618 1.502162 0.000000 1.484499 2.596285 2.597682 3.758931 3.759736 0.000000 2.613000 1.484384 3.789922 2.589745 3.804908 3.182547 0.000000 2.613360 3.790145 1.484400 3.805146 2.590201 3.185035 5.173164 0.000000 3.686093 2.526404 3.729313 1.409396 2.607196 5.063526 3.107354 5.122503 0.000000 3.686729 3.729248 2.527244 2.606847 1.409440 5.065244 5.122116 3.109201 3.207913 0.000000 2.528057 3.187488 3.758137 4.502901 4.771657 1.422925 3.262675 4.370443 5.673064 6.095551 0.000000 2.529040 3.757752 3.190589 4.772167 4.505430 1.423077 4.366670 3.265115 6.094936 5.676743 2.443974 0.000000 3.236208 2.530282 4.529738 3.708977 4.777294 3.321977 1.423456 5.777641 4.223962 6.129343 3.359888 4.189135 0.000000 3.758808 2.531429 4.813473 3.233334 4.595826 4.341587 1.423982 6.216058 3.297361 5.767820 4.097483 5.635422 2.441520 0.000000 3.236738 4.533564 2.531929 4.783874 3.715584 3.320130 5.782080 1.423419 6.137507 4.233973 4.192200 3.350314 6.376873 6.724086 0.000000 3.758639 4.810361 2.529937 4.590095 3.227590 4.346689 6.211796 1.424186 5.760730 3.290769 5.641565 4.106201 6.713840 7.320163 2.441702 0.000000 4.866676 3.868062 4.576668 2.553412 3.216643 6.310744 4.518904 5.798357 1.415422 3.193957 6.996429 7.264390 5.602630 4.580949 6.882631 6.209608 0.000000 4.866859 4.576002 3.868757 3.215883 2.553459 6.311681 5.797133 4.520849 3.193507 1.415467 7.263850 6.999488 6.872370 6.217077 5.614047 4.573878 2.556207 0.000000 5.303607 4.624195 4.624926 3.193896 3.194360 6.788105 5.568054 5.569708 2.551451 2.551737 7.614987 7.616898 6.664751 5.764181 6.676103 5.756642 1.415200 1.415209 0.000000 3.824740 4.554806 4.970154 5.892447 6.099937 2.464435 4.465527 5.327168 7.056296 7.399654 1.410870 2.822215 4.241851 5.237599 4.920444 6.518210 8.392975 8.616729 9.010602 0.000000 3.825249 4.968719 4.558008 6.099676 5.894917 2.464268 5.321899 4.469655 7.397927 7.060424 2.821711 1.410931 4.918512 6.508317 4.233192 5.249893 8.616361 8.396293 9.012184 2.443925 0.000000 4.601342 3.827021 5.922837 4.929157 6.115687 4.524962 2.466198 7.166120 5.199034 7.442583 4.242969 5.336312 1.410748 2.819311 7.690611 8.119139 6.528410 8.083023 7.720141 4.849605 5.823152 0.000000 4.985361 3.830211 6.144963 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4.434872 7.966040 6.741800 0.000000 5.792013 5.625782 4.657108 4.295155 3.474785 7.193533 6.881586 5.038495 4.269123 2.133406 8.179830 7.789660 7.948121 7.293890 6.068133 4.872912 3.480048 1.098076 2.134673 9.504481 9.172739 9.173748 8.614541 6.809562 5.769718 9.955147 9.477391 6.683606 5.330403 2.361803 8.034081 7.314447 7.949424 6.758572 6.516117 4.418366 4.266404 0.000000 6.403067 5.694384 5.695121 4.270384 4.270801 7.887565 6.561586 6.563313 3.475973 3.476161 8.701959 8.703933 7.648233 6.650118 7.660193 6.642332 2.132554 2.132570 1.099460 10.100960 10.102636 8.637484 7.768328 8.649895 7.763100 10.740653 8.697166 8.701722 4.261689 4.261595 8.356608 8.360531 7.877779 6.082686 7.895543 6.065043 2.363942 2.363728 0.000000 4.699426 5.250623 5.881367 6.602575 6.928816 3.452835 4.953469 6.285815 7.676124 8.229303 2.172852 3.918038 4.737447 5.476839 5.788567 7.529494 9.028268 9.394512 9.715264 1.095842 3.439324 5.087003 5.784385 6.667240 8.227051 2.181032 5.608486 7.851732 7.563452 8.475036 2.498164 5.013103 4.744966 5.965920 4.958159 8.096142 9.742516 10.297738 10.789556 0.000000 4.700384 5.880520 5.254602 6.929367 6.606037 3.452772 6.280233 4.957564 8.228374 7.681484 3.917537 2.172897 5.784165 7.519588 4.725807 5.490925 9.395195 9.033014 9.718173 3.439182 1.095844 6.659064 8.214082 5.072667 5.795578 2.180950 7.839534 5.606403 8.471099 7.571084 5.012577 2.498384 4.958837 8.087081 4.724020 5.986698 10.297209 9.748577 10.792652 4.348575 0.000000 5.305522 4.701295 6.628100 5.824494 6.925110 5.034493 3.454112 7.778092 6.129316 8.258813 4.767611 5.605635 2.172477 3.915273 8.292458 8.654485 7.435247 8.940210 8.607497 5.123820 5.903219 1.095980 3.437600 9.527886 9.847614 5.685987 2.180706 10.250286 5.441402 8.991316 4.725866 6.141490 2.498433 5.011171 7.886534 8.530423 7.690999 10.019970 9.521125 5.342854 6.618985 0.000000 5.888574 4.705110 6.977121 5.299668 6.706069 6.265817 3.457322 8.359757 5.021249 7.784914 5.701651 7.531610 3.918042 2.175143 8.767567 9.491562 6.068494 8.045166 7.364465 6.559693 8.196380 3.438348 1.096135 10.159012 10.792231 7.773615 2.180496 11.099307 4.111220 8.712414 4.832924 8.145696 5.013311 2.499854 8.114066 9.450652 6.026905 9.095166 8.082652 6.476877 9.214489 4.347607 0.000000 5.305828 6.632795 4.702854 6.933541 5.832336 5.031179 7.783963 3.453945 8.270025 6.142142 5.609959 4.751884 8.293004 8.668099 2.172454 3.915112 8.954667 7.451304 8.623757 5.905349 5.106616 9.531451 9.862219 1.095954 3.437662 5.677779 10.260350 2.180789 9.001240 5.454925 6.152044 4.702389 7.879955 8.549685 2.498630 5.010905 10.034988 7.708990 9.538916 6.626096 5.318270 10.056987 10.604666 0.000000 5.888221 6.973310 4.703742 6.699329 5.293742 6.271383 8.354082 3.457576 7.775831 5.014046 7.540077 5.710122 8.754177 9.490921 3.918381 2.175188 8.035106 6.059646 7.354397 8.210010 6.574178 10.144710 10.789173 3.438379 1.096124 7.789702 11.090073 2.180326 8.702531 4.105311 8.151748 4.837802 8.095430 9.456383 5.013541 2.500105 9.084095 6.018108 8.071739 9.229185 6.493596 10.585746 11.663549 4.347547 0.000000 5.433514 6.372669 6.375221 7.668644 7.670196 3.949015 6.352817 6.358265 8.896740 8.900145 3.443779 3.444092 5.829586 7.269715 5.825784 7.283241 10.208652 10.210886 10.737118 2.182958 2.183060 6.330024 7.679279 6.327627 7.693676 1.095926 7.255975 7.263205 8.929136 8.935423 4.346306 4.346623 5.351075 7.861781 5.337879 7.878348 11.024656 11.028302 11.836578 2.516500 2.516307 6.272323 8.537527 6.262894 8.556093 0.000000 6.409623 5.438428 7.709991 6.365223 7.720574 6.391693 3.954132 9.022287 6.298844 8.969890 5.807932 7.345786 3.445209 3.444920 9.460484 10.063597 7.494349 9.413913 8.821688 6.300521 7.734583 2.183760 2.182788 10.798781 11.333559 7.264517 1.095827 11.674497 5.363407 9.841455 5.283097 7.987131 4.347886 4.347541 8.874433 9.973113 7.503244 10.509112 9.616508 6.199417 8.614995 2.516428 2.516542 11.257550 12.153661 7.853715 0.000000 6.409403 7.710243 5.438388 7.721591 6.366573 6.393195 9.022051 3.954040 8.971381 6.303101 7.353513 5.804032 9.452976 10.070393 3.445348 3.444659 9.417097 7.499953 8.826410 7.744737 6.300155 10.792293 11.339538 2.183776 2.182745 7.270814 11.674440 1.095840 9.841641 5.369167 7.996735 5.271070 8.860116 9.986576 4.348052 4.347344 10.512044 7.510545 9.621873 8.628681 6.195459 11.246412 12.163817 2.516409 2.516338 7.861140 12.714680 0.000000 C28H20 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.29959999999977 AuxInfo=1/0/N:27,28,26,19,22,23,24,25,20,21,17,18,13,14,15,16,11,12,9,10,7,8,6,4,5,2,3,1/E:(1,2)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:48C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s17s18;s11;s12;s13;s14;s15;s16;s20s21;s22s23;s24s25;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2157712 0.1691900 0.1010521 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= 21736 NPrTT= 112276 LenC2= 18730 LenP2D= 58304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.21D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 310 310 310 310 310 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1077.15902731140 -1077.27811893752 -0.119091626125 -1077.47229256305 -0.194173625531 -1077.46572536040 0.006567202651 -1077.47974274279 -0.014017382388 -1077.48402068033 -0.004277937536 -1077.48438778630 -0.000367105973 -1077.48440738887 -0.000019602577 -1077.48441057911 -0.000003190235 -1077.48441038500 0.000000194111 -1077.48441101718 -0.000000632184 -1077.48441114330 -0.000000126112 -1077.48441137925 -0.000000235956 -1077.48441138826 -0.000000009004 -1077.48441138859 -0.000000000332 -1077.48441138868 -0.000000000091 -1077.48441138872 -0.000000000038 -1077.48441139 17 1.071677531893e+03 -7.119876067604e+03 2.661013423664e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1335819254. IVT= 330854 IEndB= 330854 NGot= 2818572288 MDV= 1499290955 LenX= 1499290955 LenY= 1499188114 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= 51360 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 2818571484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1335502660. 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 2.08D+03 2.94D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 5.44D+02 3.83D+00. 144 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 2.36D+00 1.34D-01. 144 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 1.54D-03 2.30D-03. 111 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 4.55D-07 6.20D-05. 19 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 5.84D-11 5.38D-07. 3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 9.40D-15 6.33D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 709 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 341.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.353 -0.253 444.435 18.572 0.001 179.247 760.073 -0.9971065 .406 68.087 0.191 368.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6155.300S 2017-07-10T16:27:57.000+02:00 -9.92248 -9.92061 -9.92058 -9.91689 -9.91675 -9.91480 -9.91429 -9.91428 -9.91404 -9.91402 -9.91389 -9.90388 -9.90383 -9.90374 -9.90297 -9.90296 -9.90292 -9.90289 -9.90246 -9.90241 -9.90230 -9.90229 -9.90180 -9.90173 -9.90080 -9.90076 -9.89961 -9.89958 -0.80919 -0.77479 -0.77274 -0.76854 -0.74742 -0.71862 -0.69604 -0.68981 -0.67620 -0.67058 -0.66967 -0.66921 -0.65414 -0.62654 -0.59011 -0.57332 -0.55620 -0.54110 -0.53991 -0.53919 -0.53568 -0.51727 -0.48921 -0.48684 -0.46941 -0.45954 -0.44844 -0.44585 -0.42897 -0.41132 -0.41088 -0.40251 -0.40041 -0.39983 -0.39173 -0.39031 -0.38067 -0.36981 -0.36831 -0.36828 -0.36481 -0.35789 -0.35247 -0.34554 -0.33951 -0.32691 -0.32264 -0.31969 -0.31610 -0.30943 -0.30172 -0.29989 -0.29827 -0.29824 -0.29207 -0.28853 -0.28629 -0.26959 -0.23716 -0.23203 -0.22559 -0.22267 -0.22053 -0.21715 -0.19195 -0.16844 -0.10227 -0.07325 -0.04535 -0.04003 -0.03425 -0.02959 -0.02873 -0.02566 0.04310 0.06795 0.08539 0.08573 0.09521 0.09830 0.10111 0.10418 0.10830 0.11180 0.11805 0.13256 0.13455 0.13506 0.14017 0.14059 0.14218 0.14398 0.14406 0.14616 0.15297 0.15395 0.15456 0.15953 0.16000 0.17162 0.18932 0.19755 0.19931 0.20481 0.21035 0.21125 0.21341 0.21990 0.22127 0.22974 0.23503 0.23843 0.24268 0.24547 0.25035 0.25413 0.26310 0.26960 0.27113 0.27778 0.28154 0.28317 0.28885 0.29014 0.29312 0.30634 0.30683 0.31342 0.31694 0.31776 0.32203 0.32784 0.32864 0.33935 0.34473 0.34725 0.35393 0.35649 0.35784 0.35996 0.36440 0.36839 0.36905 0.37111 0.37162 0.38005 0.38358 0.38521 0.39140 0.39319 0.39339 0.39466 0.39538 0.40196 0.40612 0.40932 0.41093 0.41617 0.41848 0.42175 0.42401 0.42818 0.43640 0.43893 0.44423 0.44648 0.45200 0.45435 0.46352 0.46784 0.47453 0.47920 0.48406 0.49131 0.50404 0.51136 0.52064 0.52671 0.53616 0.54344 0.55107 0.55713 0.56918 0.57145 0.58001 0.59002 0.59239 0.59924 0.60649 0.60992 0.62094 0.62772 0.62931 0.63477 0.63680 0.64936 0.65215 0.65907 0.66637 0.67266 0.67493 0.68352 0.68533 0.70417 0.71134 0.71386 0.72589 0.74083 0.75408 0.75560 0.76685 0.79475 0.84414 0.87524 0.88388 0.88668 0.90677 0.91238 0.91522 0.92383 0.93074 0.93433 0.94208 0.94848 0.95351 0.96442 0.97670 0.97735 0.98463 0.98799 0.99996 1.00620 1.03529 1.05455 1.05598 1.06394 1.08629 1.10833 1.11654 1.12431 1.12942 1.14836 1.15561 1.16805 1.18050 1.20145 1.20517 1.21388 1.22974 1.25547 1.26848 1.27699 1.27916 1.29401 1.29474 1.32701 1.35677 1.38635 1.39585 1.40654 1.50344 1.50986 1.51169 1.51596 22.25934 22.41511 22.41557 22.44201 22.50799 22.55112 22.55715 22.55874 22.56274 22.57702 22.58149 22.59630 22.61868 22.63237 22.65842 22.67377 22.67885 22.68516 22.69392 22.70170 22.72818 22.73096 22.77725 22.78396 22.78657 22.78943 22.80924 22.84922 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 C C C C C C C C 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 0.056095 -0.033212 -0.031488 0.241414 0.240482 0.281950 0.296936 0.296476 -0.392285 -0.392131 -0.397614 -0.397680 -0.394533 -0.434853 -0.394823 -0.434867 -0.235791 -0.235975 -0.180666 -0.235735 -0.235691 -0.229589 -0.236372 -0.229830 -0.236833 -0.249706 -0.250765 -0.250851 0.256263 0.256621 0.256339 0.256677 0.251936 0.258338 0.252451 0.258838 0.206039 0.205983 0.205618 0.225787 0.225762 0.225608 0.224212 0.225591 0.224242 0.226965 0.227336 0.227331 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 24 25 26 27 28 C C C C C C C C C C C C C C C C C C C C C C C C C C C C 0.056095 -0.033212 -0.031488 0.241414 0.240482 0.281950 0.296936 0.296476 -0.136022 -0.135510 -0.141275 -0.141003 -0.142597 -0.176515 -0.142372 -0.176030 -0.029752 -0.029993 0.024952 -0.009948 -0.009929 -0.003981 -0.012160 -0.004240 -0.012591 -0.022741 -0.023429 -0.023520 0.00000 -3.12187088e-03 2.73163793e-01 4.50155107e-03 4.00353068e+02 -2.52717661e-01 4.44435068e+02 1.85718004e+01 1.45233422e-03 1.79246987e+02 -9.2949 -5.0709 -0.0004 -0.0003 0.0007 4.0283 27.7147 43.2208 50.7186 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6741 43.1489 50.6488 53.6351 57.2634 60.6071 70.4624 88.8557 96.1297 154.2552 172.5873 200.9826 221.1104 234.9997 239.0749 269.9293 277.6202 313.7537 359.4291 366.4136 403.1064 404.9546 407.1732 410.9178 437.0409 476.3517 497.0859 507.7260 528.0046 541.6393 589.0360 612.2336 614.7442 615.9652 623.5681 638.9904 651.7835 700.7383 702.9401 703.9933 710.2502 725.4668 734.3464 751.0991 767.7883 782.7217 797.8744 799.0180 847.8782 854.1349 855.3479 856.4303 866.8863 877.6238 923.8684 924.5647 929.2117 943.8313 950.7095 966.4971 977.8065 979.7742 980.2263 987.4706 987.7766 988.6218 992.7219 994.0922 995.8231 997.1217 1006.8206 1024.3814 1024.8106 1030.3156 1046.1744 1075.7446 1079.0398 1082.4851 1107.5035 1155.5619 1171.2191 1171.2694 1172.3571 1189.3052 1189.3850 1192.9019 1196.2903 1221.5561 1263.6334 1302.7667 1309.1893 1310.4410 1318.3843 1329.5195 1366.6256 1367.5594 1370.9870 1394.7600 1412.7552 1420.0710 1430.1147 1434.5371 1435.7291 1444.1106 1446.4135 1490.3835 1494.0803 1503.4828 1515.2469 1531.7655 1577.3121 1578.5924 1580.5560 1599.3839 1601.5150 1608.7704 1610.4421 1617.6078 3089.8087 3098.3404 3104.6706 3119.7907 3120.1466 3121.6932 3122.6450 3127.1123 3127.5450 3131.8429 3134.2015 3140.0517 3140.4154 3145.0454 3149.3632 3149.9159 3153.5500 3163.3616 3163.6465 3165.1113 5.4896 3.8045 4.5723 4.8742 4.4387 4.8909 4.0032 3.9158 4.7027 4.7665 4.7236 4.8653 6.5865 4.4418 4.9953 4.3565 5.7926 4.2897 3.8872 5.3415 2.8568 3.0347 2.8807 4.1271 5.1902 5.6392 5.2116 3.9726 4.1516 4.1537 2.7894 6.2548 6.1143 6.3997 6.1512 6.7739 6.6079 2.4531 2.0954 1.9241 2.0936 2.0177 2.7587 1.4146 2.8060 2.4770 3.1421 3.9607 5.6346 1.2664 1.2485 1.2495 1.5538 3.8939 1.4287 1.4359 1.4564 7.4087 3.1568 1.3892 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