Gaussian 09 GINC-KIMIK2068 CBGUSER 000219050 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.25889999999976 0 1 AuxInfo=1/0/N:26,24,25,9,6,19,20,11,23,21,12,8,4,7,5,18,17,15,10,13,22,14,16,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:52ONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s2;s5;s6;s8;s9;s7s10;s11;s13;s10;s3s14;s3s13;s14;s15;s15;s16;s1s18;s21s22;s19;s20;s24s25;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s17;s3;s18;s19;s20;s21;s23;s24;s25;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1331.inp" -scrdir="/scratch/" chk=000219050.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219050 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 16 14 14 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 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 11 11 11 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 22 52 4 5 7 16 17 43 6 27 28 8 29 30 9 31 32 12 33 34 10 35 36 11 37 38 12 15 13 39 40 41 14 17 16 18 19 20 21 42 22 44 24 45 25 46 23 47 23 48 26 49 26 50 51 1.3804 0.9863 1.5014 1.4996 1.5025 1.4066 1.4052 0.9991 1.5386 1.1108 1.1129 1.5381 1.1109 1.1113 1.5324 1.1059 1.1093 1.5014 1.1175 1.1151 1.5034 1.1067 1.112 1.5384 1.1075 1.1073 1.3402 1.4802 1.4856 1.1104 1.1093 1.0888 1.4418 1.3911 1.4379 1.4087 1.4038 1.4039 1.4119 1.0758 1.3858 1.083 1.3974 1.0884 1.3971 1.0886 1.3787 1.0865 1.4268 1.0884 1.3985 1.0886 1.3988 1.0887 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 22 4 4 5 16 16 17 2 2 2 6 6 27 2 2 2 8 8 29 4 4 4 9 9 31 2 2 2 12 12 33 5 5 5 10 10 35 6 6 6 11 11 37 8 8 12 9 9 9 13 13 39 7 7 10 11 11 14 13 13 16 10 10 19 3 3 14 3 3 13 14 14 22 15 15 24 15 15 25 16 16 23 1 1 18 21 21 22 19 19 26 20 20 26 24 24 25 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 52 5 7 7 17 43 43 6 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 12 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 12 15 15 13 39 40 39 40 40 10 41 41 14 17 17 16 18 18 19 20 20 14 21 21 13 42 42 22 44 44 24 45 45 25 46 46 23 47 47 18 23 23 22 48 48 26 49 49 26 50 50 25 51 51 111.8433 110.3748 110.9081 111.7065 108.3713 125.6754 125.9528 109.5369 113.1801 108.1241 110.2855 109.0457 106.5361 109.0478 113.027 108.0686 109.8344 109.4776 107.3146 110.955 110.3682 109.2169 110.1692 110.4253 105.5688 113.9272 105.7275 112.6407 108.7155 108.5963 106.9093 110.8571 109.9155 109.6153 111.1676 108.7247 106.447 111.3554 110.4603 110.3037 109.481 109.4436 105.6332 121.1301 116.5029 122.3639 111.0936 109.9971 109.8878 109.7076 110.5187 105.4886 123.4702 114.5325 121.9952 125.9485 126.677 107.3734 107.0898 133.4696 119.4406 120.1064 120.1975 119.6959 107.5282 130.2384 122.2334 109.6371 121.5899 128.773 116.9133 120.2646 122.8222 120.0217 119.8127 120.1654 120.0016 119.8628 120.1341 117.7953 120.769 121.4357 122.7141 113.3145 123.9713 119.6461 122.0861 118.2678 120.1921 119.8482 119.9597 120.2151 119.8412 119.9437 119.8733 120.073 120.0537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 52 52 5 5 5 7 7 7 4 4 4 7 7 7 4 4 4 5 5 5 17 17 43 43 16 16 43 43 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 2 2 33 33 34 34 5 5 35 35 36 36 6 6 6 37 37 37 38 38 38 8 8 15 15 8 8 12 12 9 9 39 39 40 40 11 11 17 17 11 11 14 14 13 13 18 18 13 13 16 16 10 10 20 20 10 10 19 19 3 3 14 14 14 14 44 44 15 15 45 45 15 15 46 46 16 16 47 47 1 1 18 18 19 19 49 49 20 20 50 50 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 22 22 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 16 16 16 16 17 17 17 17 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 18 23 6 27 28 6 27 28 8 29 30 8 29 30 12 33 34 12 33 34 14 21 14 21 13 42 13 42 9 31 32 9 31 32 9 31 32 10 35 36 10 35 36 10 35 36 11 37 38 11 37 38 11 37 38 10 41 10 41 10 41 12 15 12 15 12 15 13 39 40 13 39 40 13 39 40 7 41 7 41 19 20 19 20 14 17 14 17 14 17 16 18 16 18 3 42 3 42 3 21 3 21 22 44 22 44 24 45 24 45 25 46 25 46 23 47 23 47 1 23 1 23 26 49 26 49 26 50 26 50 22 48 22 48 21 48 21 48 25 51 25 51 24 51 24 51 -0.5243 179.536 163.0654 -73.4217 44.3487 -72.5859 50.927 168.6974 -174.4334 63.1018 -55.5068 61.6775 -60.7873 -179.3959 -161.1892 79.4938 -36.9203 -37.6009 -156.9179 86.668 -0.0129 179.9673 179.7514 -0.2684 0.0793 -179.9577 -179.6842 0.2788 -171.1233 66.4637 -49.169 63.6757 -58.7373 -174.37 -52.979 -175.392 68.9753 -53.9421 -177.2431 66.0897 70.4224 -52.8786 -169.5458 -171.9862 64.7129 -51.9544 -179.5047 -57.6295 58.7758 -56.9763 64.8989 -178.6958 59.249 -178.8758 -62.4706 6.5123 -172.9661 124.1205 -55.3579 -119.9031 60.6185 24.1956 -156.4344 146.7724 -33.8576 -96.3661 83.0039 179.4461 57.7776 -57.9345 57.0049 -64.6636 179.6243 -58.3362 179.9954 64.2832 -0.1994 179.2411 -179.532 -0.0915 117.7198 -62.1128 -62.9187 117.2488 -79.6873 99.89 42.15 -138.2727 158.0586 -22.3641 179.7473 -0.302 0.1025 -179.9468 -179.7541 0.2863 -0.1126 179.9277 -0.0549 179.963 179.9861 0.004 -179.925 0.0431 0.021 179.9891 -179.7321 0.0946 0.1013 179.928 179.8852 -0.5722 0.052 179.5946 -179.983 0.0307 -0.0053 -179.9916 -179.9798 -0.0466 0.0529 179.9862 -0.1385 179.8951 -179.9646 0.069 -0.1688 179.7808 -179.7101 0.2395 -0.0182 -179.9856 179.968 0.0006 179.9852 -0.0461 0.0463 -179.985 0.0221 -179.9321 179.9884 0.0342 0.1319 -179.9139 -179.8176 0.1365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 308 312 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 52 52 52 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= 110370 LenC2= 15476 LenP2D= 47413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.39D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00271 0.00322 0.00346 0.00477 0.00484 0.00620 0.00738 0.01234 0.01396 0.01450 0.01616 0.01668 0.01681 0.01735 0.01740 0.01794 0.01922 0.01938 0.01962 0.01988 0.02001 0.02053 0.02064 0.02091 0.02100 0.02104 0.02112 0.02113 0.02122 0.02131 0.02147 0.02172 0.02205 0.03439 0.03462 0.03551 0.04003 0.04063 0.04313 0.04391 0.04589 0.04777 0.04809 0.05383 0.05442 0.05531 0.06042 0.06548 0.08184 0.08331 0.08563 0.08952 0.09215 0.09359 0.09590 0.10123 0.10480 0.12038 0.12117 0.12199 0.12875 0.12997 0.15032 0.15933 0.15988 0.15993 0.15997 0.15998 0.15999 0.16003 0.16006 0.16044 0.16138 0.16319 0.16380 0.17964 0.20399 0.21650 0.21925 0.21998 0.22120 0.22226 0.22481 0.22812 0.23094 0.23419 0.23449 0.23889 0.24462 0.24637 0.24654 0.24919 0.25146 0.27866 0.28543 0.28772 0.28909 0.29859 0.30356 0.30898 0.31547 0.31910 0.32184 0.32296 0.32317 0.32423 0.32492 0.32528 0.32570 0.32617 0.32664 0.32715 0.32828 0.32874 0.32969 0.33032 0.33284 0.34303 0.34927 0.34976 0.34980 0.35016 0.35024 0.35080 0.35178 0.35265 0.35347 0.35674 0.36548 0.37388 0.37627 0.40491 0.41423 0.41718 0.42272 0.42655 0.43270 0.43457 0.45533 0.45828 0.46066 0.46148 0.46482 0.46989 0.47935 0.48628 0.49472 0.50256 0.56179 RFO step: Lambda=-2.72784714D-08. 1 2 3 0.00120552 0.00000114 0.00000000 0.00000052 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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-0.00026 -0.00021 -0.00007 -0.00003 -0.00005 0.00002 0.00011 0.00018 -0.00004 -0.00005 -0.00011 -0.00012 -0.00006 -0.00006 -0.00004 -0.00003 -0.00007 0.00000 -0.00012 -0.00005 0.00017 0.00010 0.00010 0.00003 -0.00004 -0.00008 -0.00002 -0.00007 0.00009 0.00013 0.00008 0.00013 2.67347 1.86886 2.80069 2.80115 2.79555 2.64879 2.65012 1.92171 2.91577 2.12404 2.09326 2.90956 2.11947 2.08980 2.91902 2.09519 2.09388 2.85611 2.09360 2.13067 2.88366 2.09327 2.09443 2.93826 2.09523 2.09451 2.58002 2.81831 2.85269 2.09752 2.09330 2.07431 2.74744 2.63968 2.71951 2.68791 2.69397 2.69129 2.66954 2.05779 2.66112 2.07481 2.66319 2.07072 2.66846 2.06978 2.65720 2.07028 2.69422 2.06691 2.67541 2.07146 2.67010 2.07125 2.07047 1.92638 1.96639 1.96783 1.94431 1.90219 2.18992 2.19098 1.98173 1.94531 1.87490 1.90104 1.89241 1.86392 1.92921 1.95058 1.88769 1.90590 1.91709 1.87237 1.95490 1.92663 1.89265 1.90058 1.92188 1.86513 1.98032 1.90121 1.94063 1.89752 1.89241 1.84657 1.94436 1.90690 1.90033 1.92193 1.91918 1.86947 1.96633 1.91766 1.91785 1.90719 1.89789 1.85337 2.07342 2.07017 2.13951 1.98159 1.89310 1.89620 1.91703 1.91784 1.85349 2.17367 2.00684 2.10214 2.21141 2.21553 1.85598 1.87829 2.32586 2.07899 2.12957 2.10197 2.05162 1.86953 2.28204 2.13160 1.91879 2.11234 2.25205 2.06620 2.10677 2.11020 2.11620 2.08713 2.07954 2.11696 2.08845 2.07766 2.05940 2.12556 2.09822 2.14217 2.01337 2.12765 2.10252 2.11695 2.06372 2.10145 2.08848 2.09318 2.10018 2.08853 2.09448 2.07982 2.10104 2.10229 -0.00158 3.14060 2.92893 -1.19949 0.83668 -1.13510 1.01967 3.05584 -2.94715 1.20942 -0.84780 1.10445 -1.02217 -3.07939 -2.94345 1.22354 -0.80476 -0.71263 -2.82884 1.42606 0.00209 -3.13399 3.12881 -0.00727 -0.00338 3.13649 -3.13009 0.00978 -3.02164 1.14056 -0.89719 1.08278 -1.03821 -3.07596 -0.93936 -3.06035 1.18509 -0.90491 -3.03227 1.21459 1.24781 -0.87955 -2.91587 -2.98656 1.16926 -0.86706 -3.13466 -1.00374 1.02939 -0.99876 1.13215 -3.11790 1.04094 -3.11133 -1.07820 0.15763 -2.94880 2.27590 -0.83053 -2.00751 1.16924 0.35341 -2.80112 2.47205 -0.68249 -1.75507 1.37358 3.10916 0.97303 -1.03457 0.97235 -1.16379 3.11179 -1.04357 3.10347 1.09587 0.01571 3.12033 -3.11240 -0.00777 2.75979 -0.37465 -0.39526 2.75348 -1.30074 1.81259 0.82211 -2.34776 2.85500 -0.31487 3.11617 -0.03551 -0.00188 3.12963 -3.11476 0.02873 0.00321 -3.13648 -0.00012 3.13654 -3.13330 0.00336 -3.13239 0.00313 -0.00180 3.13372 3.13049 -0.03856 -0.01806 3.09608 -3.13013 -0.00587 0.01830 -3.14062 3.13405 -0.00641 -0.00132 3.14140 3.14056 -0.00166 0.00505 -3.13717 0.00680 3.13524 -3.10746 0.02099 -0.00729 3.13311 -3.13165 0.00874 -0.00218 -3.14156 3.13829 -0.00109 -3.13842 0.00103 0.00376 -3.13998 0.00482 3.13726 -3.12358 0.00886 -0.00459 -3.13702 3.13821 0.00578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.006623 0.001205 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.252000e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 11 11 11 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 22 52 4 5 7 16 17 43 6 27 28 8 29 30 9 31 32 12 33 34 10 35 36 11 37 38 12 15 13 39 40 41 14 17 16 18 19 20 21 42 22 44 24 45 25 46 23 47 23 48 26 49 26 50 51 1.4147 0.989 1.482 1.4823 1.4793 1.4017 1.4024 1.0169 1.543 1.124 1.1077 1.5397 1.1216 1.1059 1.5447 1.1087 1.108 1.5114 1.1079 1.1275 1.5259 1.1077 1.1083 1.5549 1.1087 1.1084 1.3653 1.4914 1.5096 1.1099 1.1077 1.0977 1.4539 1.3969 1.4391 1.4224 1.4256 1.4242 1.4126 1.0889 1.4082 1.0979 1.4093 1.0958 1.4121 1.0953 1.4061 1.0955 1.4257 1.0938 1.4158 1.0962 1.413 1.0961 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 22 4 4 5 16 16 17 2 2 2 6 6 27 2 2 2 8 8 29 4 4 4 9 9 31 2 2 2 12 12 33 5 5 5 10 10 35 6 6 6 11 11 37 8 8 12 9 9 9 13 13 39 7 7 10 11 11 14 13 13 16 10 10 19 3 3 14 3 3 13 14 14 22 15 15 24 15 15 25 16 16 23 1 1 18 21 21 22 19 19 26 20 20 26 24 24 25 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 52 5 7 7 17 43 43 6 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 12 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 12 15 15 13 39 40 39 40 40 10 41 41 14 17 17 16 18 18 19 20 20 14 21 21 13 42 42 22 44 44 24 45 45 25 46 46 23 47 47 18 23 23 22 48 48 26 49 49 26 50 50 25 51 51 110.3769 112.6686 112.7519 111.4053 108.9879 125.4724 125.5336 113.5478 111.4587 107.4255 108.9136 108.4313 106.7936 110.5412 111.7609 108.158 109.1957 109.8404 107.275 112.0074 110.3835 108.4452 108.896 110.1152 106.8638 113.4642 108.9333 111.1932 108.7208 108.423 105.7987 111.4054 109.2581 108.8781 110.1254 109.9551 107.1115 112.6646 109.8781 109.8845 109.2651 108.7433 106.1913 118.801 118.6164 122.5784 113.5297 108.4627 108.6495 109.8354 109.8929 106.1968 124.541 114.9836 120.445 126.695 126.9491 106.3401 107.6185 133.26 119.1193 122.0099 120.4396 117.5493 107.1153 130.7531 122.1309 109.9379 121.0273 129.0346 118.3834 120.7085 120.9072 121.2496 119.5819 119.15 121.2921 119.6612 119.0394 117.9946 121.7864 120.219 122.7373 115.3573 121.9054 120.4661 121.2898 118.244 120.4034 119.6608 119.9315 120.3321 119.6637 120.0041 119.1645 120.3825 120.451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 52 52 5 5 5 7 7 7 4 4 4 7 7 7 4 4 4 5 5 5 17 17 43 43 16 16 43 43 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 2 2 33 33 34 34 5 5 35 35 36 36 6 6 6 37 37 37 38 38 38 8 8 15 15 8 8 12 12 9 9 39 39 40 40 11 11 17 17 11 11 14 14 13 13 18 18 13 13 16 16 10 10 20 20 10 10 19 19 3 3 14 14 14 14 44 44 15 15 45 45 15 15 46 46 16 16 47 47 1 1 18 18 19 19 49 49 20 20 50 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 22 22 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 16 16 16 16 17 17 17 17 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 18 23 6 27 28 6 27 28 8 29 30 8 29 30 12 33 34 12 33 34 14 21 14 21 13 42 13 42 9 31 32 9 31 32 9 31 32 10 35 36 10 35 36 10 35 36 11 37 38 11 37 38 11 37 38 10 41 10 41 10 41 12 15 12 15 12 15 13 39 40 13 39 40 13 39 40 7 41 7 41 19 20 19 20 14 17 14 17 14 17 16 18 16 18 3 42 3 42 3 21 3 21 22 44 22 44 24 45 24 45 25 46 25 46 23 47 23 47 1 23 1 23 26 49 26 49 26 50 26 50 22 48 22 48 21 48 21 48 25 51 25 51 24 51 24 -0.1174 179.9202 167.8859 -68.6629 48.0008 -64.9537 58.4975 175.1612 -168.8588 69.2954 -48.5716 63.2694 -58.5765 -176.4435 -168.6618 70.0865 -46.1268 -40.8348 -162.0865 81.7002 0.1236 -179.5699 179.2635 -0.4299 -0.1948 179.7037 -179.3341 0.5644 -173.1126 65.366 -51.3884 62.0561 -59.4652 -176.2196 -53.8004 -175.3217 67.9239 -51.831 -173.7305 69.5989 71.5133 -50.3863 -167.0568 -171.1058 66.9946 -49.6759 -179.5808 -57.4951 58.9976 -57.2081 64.8776 -178.6297 59.658 -178.2563 -61.7636 9.0478 -168.9467 130.4186 -47.5759 -115.0067 66.9988 20.2449 -160.4861 141.6408 -39.0901 -100.5561 78.7129 178.1636 55.7823 -59.2451 55.7326 -66.6487 178.3239 -59.7684 177.8504 62.823 0.8873 178.7787 -178.3512 -0.4598 158.1106 -21.4883 -22.6496 157.7516 -74.6493 103.703 46.9692 -134.6786 163.4485 -18.1993 178.5248 -2.0361 -0.1029 179.3362 -178.4416 1.6704 0.1816 -179.7064 -0.012 179.7138 -179.5444 0.1814 -179.482 0.1792 -0.094 179.5673 179.3521 -2.2252 -1.038 177.3847 -179.3343 -0.3262 1.0494 -179.9425 179.5825 -0.3552 -0.0715 179.9907 179.9436 -0.0963 0.2831 -179.7568 0.3915 179.6387 -178.0378 1.2094 -0.414 179.5171 -179.4282 0.503 -0.121 -179.9982 179.8178 -0.0594 -179.8275 0.0533 0.2096 -179.9095 0.2786 179.7566 -178.9666 0.5115 -0.2676 -179.7453 179.8015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.25889999999976 AuxInfo=1/0/N:26,24,25,9,6,19,20,11,23,21,12,8,4,7,5,18,17,15,10,13,22,14,16,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:52ONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s2;s5;s6;s8;s9;s7s10;s11;s13;s10;s3s14;s3s13;s14;s15;s15;s16;s1s18;s21s22;s19;s20;s24s25;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s17;s3;s18;s19;s20;s21;s23;s24;s25;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6247714 0.0481738 0.0458317 -9.92134 -9.91681 -9.91272 -9.91104 -9.90544 -9.90120 -9.89917 -9.89882 -9.89799 -9.89781 -9.89691 -9.89648 -9.89576 -9.89244 -9.89121 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0.01590 0.05742 0.01890 0.05524 -0.06653 -0.01467 0.02450 0.00891 -0.00062 0.00163 -0.00028 0.00002 0.00001 0.00065 -0.00006 0.00233 -0.00301 0.00023 -0.00006 -0.00014 0.00430 -0.00326 -1.24094 0.38997 0.01879 -0.12678 -0.05099 -0.04166 0.02083 -0.00996 -0.20504 -0.03317 0.03576 -0.09741 -0.00001 -0.03668 0.02194 -0.00418 -0.02003 -0.05798 -0.07783 0.08592 0.03928 0.01547 -0.09943 -0.11104 0.33549 -0.02505 -0.15739 0.24474 -0.00631 0.24914 0.23563 -0.31656 0.12702 0.11002 0.96971 0.14519 0.16085 0.02789 0.02104 0.08323 0.10844 0.00038 0.27727 0.45743 0.29775 0.08402 -0.08062 -0.04838 0.03429 0.09604 -0.01451 0.02865 0.21102 -0.03375 0.01178 0.15519 -0.02065 0.00927 -0.01389 -0.00382 0.00452 0.00075 -0.02256 0.02810 -0.03577 -0.01307 0.07224 0.03247 -0.24042 0.01353 -0.04506 -0.09460 0.00477 -0.01056 -0.07245 0.02342 -0.09786 0.01319 0.07105 -0.28201 -0.21729 0.08235 0.15678 0.04035 0.18227 0.13977 -0.12325 0.12244 0.12123 0.01805 0.03015 -0.03922 -0.08762 0.06793 -0.09455 -0.00476 -0.00616 0.17803 -0.11040 0.11909 -0.06911 0.14368 0.21149 -0.23317 -0.16934 -0.07047 -0.03889 0.03893 0.20708 -0.08759 -0.00176 -0.01923 0.07422 0.10563 -0.17672 -0.01513 0.03066 0.07348 0.01934 -0.03144 -0.12620 0.14884 -0.23796 -0.05037 0.17695 0.19075 -0.18073 -0.51608 -0.35769 0.41400 0.73196 0.74370 -0.05390 0.26565 0.80398 -0.15726 0.15590 0.56450 -0.73841 0.19235 0.03097 -0.43332 0.41788 -0.08443 -0.67858 -0.11815 -0.47250 -0.23326 0.50818 -0.09812 0.28991 0.29882 0.40423 -0.04925 0.09985 0.26601 0.19271 0.14650 0.06408 -0.04558 -0.18889 0.12191 -0.18140 0.04511 -0.04411 0.24242 -0.21064 0.02614 -0.14941 0.02447 0.03300 0.00312 0.01062 -0.00833 -0.14431 0.01252 -0.25767 -0.08037 0.01855 0.02770 -0.13159 0.15624 0.13438 0.00534 0.00417 0.00136 0.35556 -0.00085 0.00441 -0.01189 0.05376 0.00921 -0.00012 -0.04186 -0.00390 -0.00510 -0.02398 0.00774 0.01009 0.03012 0.00231 -0.00685 0.00298 -0.00249 -0.00191 0.04043 0.02538 0.00063 -0.00005 -0.00618 -0.00725 -0.00156 -0.00245 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 0.2278 1.6670 0.3370 1.7159 -152.1812 -140.4855 -158.7805 -22.1096 -0.6545 1.6644 -1.6988 9.9969 -8.2981 -22.1096 -0.6545 1.6644 9.2721 7.4836 -9.0162 -16.7438 170.6192 16.6382 5.8034 -1.9047 -10.0362 -26.7081 -25249.0575 -1714.3719 -605.9386 -1324.5627 -510.2801 -176.2619 61.6778 29.5899 67.8664 -4573.1230 -5007.1903 -418.4859 -44.0663 54.4657 64.0549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.25889999999976 AuxInfo=1/0/N:26,24,25,9,6,19,20,11,23,21,12,8,4,7,5,18,17,15,10,13,22,14,16,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:52ONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s2;s5;s6;s8;s9;s7s10;s11;s13;s10;s3s14;s3s13;s14;s15;s15;s16;s1s18;s21s22;s19;s20;s24s25;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s17;s3;s18;s19;s20;s21;s23;s24;s25;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6135171 0.0469895 0.0449558 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= 280 281 282 283 284 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 110370 LenC2= 15391 LenP2D= 47035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.63D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 286 286 287 287 287 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1074.84963536659 -1074.99041182463 -0.140776458041 -1075.23903716431 -0.248625339684 -1075.25004965717 -0.011012492854 -1075.28882758181 -0.038777924640 -1075.29018883774 -0.001361255932 -1075.29028499683 -0.000096159093 -1075.29031311469 -0.000028117857 -1075.29050309357 -0.000189978884 -1075.29050761818 -0.000004524611 -1075.29050495186 0.000002666328 -1075.29050910130 -0.000004149445 -1075.29050917112 -0.000000069821 -1075.29050917211 -0.000000000989 -1075.29050917221 -0.000000000100 -1075.29050917232 -0.000000000108 -1075.29050917 16 1.070539594598e+03 -6.518009468011e+03 2.363572008800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 402653184 MDV= 402453051 LenX= 402453051 LenY= 402355266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.96154368e-02 6.55835629e-01 1.32581693e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 7 7 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 1 1 1 1 1 1 0.001440432 -0.027024894 0.001596119 -0.000995259 -0.010551052 0.017870789 0.014999480 -0.014760176 -0.003111901 0.008669855 0.012514512 -0.012366819 -0.000274919 0.009179898 -0.007872223 0.000404739 0.000255387 0.004983523 -0.007781638 0.013789982 -0.007404143 -0.004359526 0.009910732 0.005166101 0.003236387 -0.002025673 -0.002745200 0.013029568 0.005457919 0.003968960 0.002980728 0.001277729 -0.004757496 -0.014807225 -0.008228022 -0.003192261 -0.006320515 0.002838154 -0.004200478 -0.006556307 0.013819138 0.001596550 -0.010823141 -0.001475719 -0.001639732 -0.000376118 0.005233623 0.000181951 -0.007895785 -0.006122222 0.002572588 0.001859588 0.008525600 -0.001388485 -0.001483227 -0.005694214 0.001075714 0.000300042 0.006460668 0.000179908 0.000209311 0.020573778 -0.001775344 -0.012798410 -0.000778854 0.004127659 0.005518309 -0.012424738 -0.000838682 0.004615840 -0.008978302 0.002689765 0.005524212 0.008085869 -0.003940805 0.010430535 -0.002023648 -0.000786447 0.000938934 -0.005575025 0.001414706 0.001524752 -0.001233550 -0.003172093 0.000040245 -0.004595617 0.001871041 -0.000443157 -0.002768626 -0.002064170 -0.001517118 -0.002498592 -0.000002743 0.000364969 0.000128203 0.002969973 0.001621744 -0.004692604 0.003838036 -0.003253355 -0.001987999 0.002604494 0.000546246 -0.001451508 -0.000182170 -0.001701554 -0.000097033 0.002722756 -0.000124353 -0.001171480 -0.000034469 0.000136448 0.001206910 -0.000805724 0.001595576 -0.000446995 0.001319243 0.000842158 -0.000242482 0.001861818 0.004738819 -0.003997813 -0.003064808 0.001849573 0.008974325 -0.001818444 -0.011904498 0.010826563 0.003119128 0.007397584 -0.006209958 -0.002071717 -0.003601390 -0.002761379 0.001978599 -0.002255357 0.004140869 -0.001652586 -0.005995279 0.001600203 0.001876895 -0.001792827 -0.002605396 0.000810650 0.002334882 -0.004420583 0.001591879 0.003042550 0.003458661 -0.002259076 0.005498457 -0.000802142 -0.000434892 0.001368994 -0.000612421 -0.000405937 0.027024894 0.006156364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1075.30490366169 -1075.30493676576 -0.000033104065 -1075.30493673432 0.000000031435 -1075.30493685880 -0.000000124478 -1075.30493687907 -0.000000020268 -1075.30493688254 -0.000000003477 -1075.30493688269 -0.000000000143 -1075.30493688264 0.000000000045 -1075.30493688 8 1.069716193438e+03 -6.481757703744e+03 2.345797455945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 402653184 MDV= 402453051 LenX= 402453051 LenY= 402355266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.780365 -14.038767 -13.984315 -9.955641 -9.931430 -9.927112 -9.920941 -9.916039 -9.914762 -9.912618 -9.906827 -9.906564 -9.902809 -9.902554 -9.901620 -9.901590 -9.900318 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0.823295 0.837920 0.860283 0.863545 0.866284 0.888496 0.891345 0.907797 0.925720 0.940256 0.942281 0.949642 0.956638 0.959890 0.963019 0.975490 0.978323 0.995731 0.998746 1.009566 1.012991 1.024772 1.035163 1.044298 1.053717 1.088409 1.096692 1.105949 1.111784 1.114040 1.121618 1.132867 1.148506 1.164848 1.174900 1.184246 1.193266 1.206899 1.209668 1.235030 1.250635 1.275391 1.277761 1.288188 1.302438 1.320276 1.343277 1.348942 1.399542 1.432066 1.457590 1.460067 1.489593 1.496293 1.616677 1.737365 22.314087 22.338917 22.494896 22.508152 22.542717 22.559799 22.564590 22.574664 22.597443 22.600417 22.618953 22.632054 22.658769 22.678233 22.682071 22.687442 22.694530 22.701926 22.705360 22.750610 22.760282 22.788027 22.802303 31.500947 31.559773 41.531916 29.117144 22.045458 22.048947 15.957335 15.954057 15.955607 15.957363 15.958080 15.958264 15.954689 15.955032 15.955441 15.955677 15.955469 15.956266 15.952683 15.954568 15.954504 15.953999 15.955263 15.957338 15.954485 15.954493 15.956040 15.957940 15.957286 2.577542 1.820911 1.693108 1.486570 1.608442 1.447611 1.529104 1.512149 1.461847 1.566540 1.598912 1.778229 1.646715 1.578124 1.522623 1.513164 1.481904 1.540844 1.616463 1.488307 1.479320 1.304171 1.420892 1.464640 1.123391 1.513980 1.156559 1.395303 1.218166 1.079978 1.134605 1.185509 1.290832 1.299156 1.282513 1.317749 1.244783 1.131388 1.291952 1.195226 1.226442 1.364125 1.418866 1.260820 1.223833 1.379774 1.146336 1.338074 1.399104 1.076942 1.593529 1.352264 1.485666 1.438946 1.438454 1.456600 1.437694 1.265854 1.401712 1.557951 1.127635 1.233337 1.133764 1.233595 1.410735 1.616651 1.646748 1.366667 1.442620 1.373658 1.759026 1.477103 1.595751 1.425647 1.257538 1.086157 1.126004 1.148650 1.245854 1.254356 1.439679 1.472474 1.400917 1.291756 1.415970 1.583836 1.277199 1.268714 1.345875 1.180914 1.245858 1.363116 1.228142 0.982769 1.299189 1.263046 1.295251 1.253104 1.276493 1.380910 1.322896 1.422485 1.261671 1.368339 1.426852 1.408476 1.346647 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2.981533 3.022764 2.832554 2.916393 3.002771 2.767193 2.668506 3.030441 2.913355 3.060254 2.856131 2.801768 2.627582 2.697501 2.711368 2.812612 2.741091 2.603674 2.660049 2.718549 2.634566 2.643372 2.679906 2.918237 2.796521 2.719122 2.704582 2.778448 2.794329 2.767400 2.811230 2.886479 2.845353 2.746521 2.854732 2.906845 3.168840 3.564062 3.031920 2.900570 3.735922 5.068473 57.408372 57.408254 57.407750 57.407501 57.410150 57.406912 57.407734 57.407029 57.407986 57.411656 57.401903 57.403764 57.401478 57.390813 57.388296 57.388083 57.388333 57.390216 57.395487 57.390999 57.397168 57.379083 57.382260 80.072686 80.072246 105.845295 1.069716193438D+03 PT6589.200S 2017-11-28T12:22:12.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13226 0.85948 0.94542 0.89082 1.13490 1.03570 1.30294 0.33961 0.28034 0.51612 1.15953 0.83072 0.83933 0.78506 0.89218 1.08209 0.99664 0.07921 0.24531 0.17637 1.15910 0.83118 0.82527 0.71757 1.00542 0.98055 1.14250 0.15755 0.14861 0.43357 1.17437 0.81413 0.73266 0.63217 0.79211 0.93482 0.89175 0.02939 0.24361 0.12258 1.17435 0.81418 0.73037 0.63342 0.85097 0.93382 0.83780 0.06952 0.23203 0.11991 1.17428 0.81418 0.72432 0.61595 0.86951 0.91986 0.87754 0.05334 0.20856 0.12305 1.17431 0.81417 0.73162 0.64772 0.90481 0.83974 0.89958 0.09788 0.11785 0.15634 1.17424 0.81410 0.72334 0.65860 0.88565 0.89965 0.90061 0.12245 0.16206 0.19138 1.17429 0.81417 0.72413 0.62239 0.86303 0.91978 0.87651 0.06230 0.21778 0.11657 1.17434 0.81389 0.75149 0.39431 0.91345 0.86130 0.83277 -0.11064 0.00005 0.06780 1.17422 0.81416 0.71931 0.67628 0.87610 0.92802 0.88703 0.09338 0.26876 0.14141 1.17435 0.81400 0.74358 0.55549 0.89529 0.87867 0.84784 0.06704 0.20733 0.22759 1.17426 0.81394 0.74543 0.36189 0.90601 0.88770 0.83659 -0.15834 -0.16234 0.17943 1.17428 0.81380 0.74909 0.46750 0.89039 0.92567 0.82009 -0.12671 -0.07363 0.18433 1.17435 0.81383 0.75626 0.44027 0.91755 0.90480 0.79052 -0.10446 -0.15187 0.14519 1.17430 0.81398 0.75477 0.31919 0.94038 0.80311 0.85806 -0.03271 -0.00488 0.18111 1.17433 0.81414 0.75088 0.52280 0.80105 0.97130 0.83363 0.12317 0.21150 0.25662 1.17420 0.81404 0.73574 0.55557 0.91415 0.92009 0.84576 0.20374 0.19980 0.27933 1.17437 0.81397 0.75312 0.53715 0.92846 0.90260 0.79558 0.09990 0.16976 0.24012 1.17436 0.81399 0.75207 0.53885 0.92240 0.91351 0.79427 0.06781 0.20512 0.22517 1.17431 0.81412 0.74743 0.51341 0.91592 0.92821 0.80239 0.13364 0.04390 0.23923 1.17441 0.81396 0.77400 0.30092 0.95151 0.75914 0.83859 -0.08319 0.00470 0.17184 1.17431 0.81412 0.74799 0.54304 0.89936 0.92911 0.81432 0.13766 0.05695 0.24184 1.17439 0.81412 0.75580 0.50695 0.92310 0.91341 0.78423 0.00063 0.14356 0.21189 1.17439 0.81411 0.75555 0.50970 0.92610 0.90814 0.78681 0.04638 0.08839 0.22406 1.17438 0.81415 0.75492 0.51852 0.93916 0.89529 0.78805 0.14794 0.01792 0.19713 0.51545 0.29939 0.51464 0.27910 0.51466 0.29604 0.51507 0.27125 0.51772 0.27318 0.51102 0.27429 0.51011 0.25989 0.51102 0.29966 0.51151 0.27037 0.50810 0.26852 0.51518 0.27425 0.51429 0.27379 0.51272 0.27714 0.51323 0.27471 0.51822 0.24650 0.52096 0.20424 0.50303 0.20017 0.51904 0.24302 0.51892 0.23185 0.51958 0.24010 0.51928 0.24850 0.51346 0.23360 0.51992 0.25189 0.51986 0.25177 0.51987 0.24895 0.48711 0.16447 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O N N 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 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20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 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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 O N N 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 H H H H H H -0.444957 -0.073423 -0.402516 -0.352826 -0.401985 -0.382867 -0.396107 -0.519379 -0.381027 0.321128 -0.561045 -0.400104 0.407065 0.159763 0.317032 0.213928 -0.450071 -0.604738 -0.375715 -0.385189 -0.319049 0.278866 -0.351470 -0.242488 -0.247497 -0.244996 0.169241 0.208870 0.185135 0.214175 0.202707 0.210686 0.234545 0.182149 0.211496 0.224370 0.205769 0.207315 0.204744 0.208116 0.212676 0.268195 0.302625 0.224304 0.224948 0.241685 0.228108 0.247383 0.222731 0.222490 0.227560 0.347640 0.00000 -6.58478597e-02 7.75836467e-01 -7.00039273e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1674 1.9720 -0.1779 1.9871 -152.3887 -140.4958 -160.6615 -23.6824 4.6163 4.2859 -1.2067 10.6862 -9.4795 -23.6824 4.6163 4.2859 -17.6124 7.4128 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-0.000036693 0.000004516 -0.000007335 -0.000003553 -0.000012563 0.000023450 0.000011766 -0.000007711 0.000012719 0.000005832 0.000006645 -0.000000748 -0.000007900 -0.000002571 0.000003812 0.000002223 -0.000005357 -0.000018163 0.000009540 -0.000001578 -0.000002696 -0.000002474 0.000001818 0.000008148 0.000002584 0.000007530 -0.000003663 -0.000003386 -0.000002412 0.000011541 -0.000001679 0.000000722 0.000003185 -0.000000791 -0.000005511 0.000005926 0.000002118 -0.000000403 0.000007453 0.000000916 -0.000002775 0.000000578 0.000005946 0.000001136 -0.000001268 -0.000003712 0.000004453 -0.000003704 0.000001117 -0.000001448 0.000005204 0.000000284 0.000009349 -0.000000145 0.000000282 0.000001968 0.000005974 0.000000263 0.000007100 -0.000000160 0.000005698 0.000000317 0.000000764 -0.000001781 0.000001192 0.000000452 -0.000015544 0.000001287 0.000004963 0.000004671 -0.000007524 0.000000556 -0.000005816 0.000004648 -0.000003137 -0.000003406 -0.000002594 -0.000001484 0.000000219 -0.000000629 -0.000002776 0.000003031 0.000011216 -0.000009831 0.000003793 0.000000765 0.000002535 -0.000001897 -0.000002142 0.000002175 0.000000846 0.000001552 0.000001601 0.000003828 0.000004366 -0.000001642 0.000005715 -0.000000135 0.000002452 -0.000005848 0.000002154 -0.000001497 0.000001964 -0.000004590 0.000004421 0.000010644 320.25889999999976 AuxInfo=1/0/N:26,24,25,9,6,19,20,11,23,21,12,8,4,7,5,18,17,15,10,13,22,14,16,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:52ONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s2;s5;s6;s8;s9;s7s10;s11;s13;s10;s3s14;s3s13;s14;s15;s15;s16;s1s18;s21s22;s19;s20;s24s25;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s17;s3;s18;s19;s20;s21;s23;s24;s25;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000219050 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C23H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.25889999999976 0 1 AuxInfo=1/0/N:26,24,25,9,6,19,20,11,23,21,12,8,4,7,5,18,17,15,10,13,22,14,16,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:52ONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s2;s5;s6;s8;s9;s7s10;s11;s13;s10;s3s14;s3s13;s14;s15;s15;s16;s1s18;s21s22;s19;s20;s24s25;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s17;s3;s18;s19;s20;s21;s23;s24;s25;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2176.inp" -scrdir="/scratch/" chk=000219050-Freq.chk nprocshared=4 mem=3GB #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 000219050 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 16 14 14 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 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000376 0.000083 0.083134 0.024001 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.381474e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1990.9391396511 312 728 312 93 93 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 52 52 52 1.00e+00 60 F C23H26N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.25889999999976 AuxInfo=1/0/N:26,24,25,9,6,19,20,11,23,21,12,8,4,7,5,18,17,15,10,13,22,14,16,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:52ONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s2;s5;s6;s8;s9;s7s10;s11;s13;s10;s3s14;s3s13;s14;s15;s15;s16;s1s18;s21s22;s19;s20;s24s25;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s17;s3;s18;s19;s20;s21;s23;s24;s25;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6135172 0.0469895 0.0449558 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= 110370 LenC2= 15391 LenP2D= 47035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.63D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 281 281 282 283 284 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1074.88951326231 -1075.02086083605 -0.131347573748 -1075.25803511230 -0.237174276248 -1075.27057587279 -0.012540760484 -1075.30303070199 -0.032454829206 -1075.30471489793 -0.001684195937 -1075.30482200389 -0.000107105957 -1075.30484731690 -0.000025313018 -1075.30483639070 0.000010926203 -1075.30484233666 -0.000005945958 -1075.30483868773 0.000003648933 -1075.30484385811 -0.000005170382 -1075.30484395386 -0.000000095752 -1075.30484395478 -0.000000000919 -1075.30484395499 -0.000000000212 -1075.30484395495 0.000000000046 -1075.30484395 16 1.069716536841e+03 -6.481758376056e+03 2.345797855610e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 402653184 MDV= 402452531 LenX= 402452531 LenY= 402354746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652348 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 580000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 6.88D+02 1.51D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.98D+02 2.68D+00. 156 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 8.00D-01 7.17D-02. 156 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 3.87D-04 2.07D-03. 88 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 5.90D-08 2.06D-05. 8 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 4.44D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 2.05D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 722 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.516 7.884 263.598 20.588 -8.265 163.187 614.681 32.606 563.760 36.710 -24.392 286.415 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7622.300S 2017-11-28T12:54:09.000+01:00 -18.78037 -14.03877 -13.98427 -9.95563 -9.93144 -9.92713 -9.92094 -9.91603 -9.91476 -9.91260 -9.90683 -9.90656 -9.90280 -9.90254 -9.90161 -9.90160 -9.90030 -9.89968 -9.89931 -9.89639 -9.89628 -9.89626 -9.89556 -9.89412 -9.88980 -9.88800 -0.95599 -0.89204 -0.84068 -0.77554 -0.76020 -0.73575 -0.72797 -0.70151 -0.68157 -0.67162 -0.66903 -0.66264 -0.65592 -0.63488 -0.59320 -0.57451 -0.57075 -0.55286 -0.53445 -0.53359 -0.52584 -0.51560 -0.50053 -0.49290 -0.46977 -0.46795 -0.45428 -0.43561 -0.43056 -0.42388 -0.41166 -0.40586 -0.39822 -0.39166 -0.38858 -0.38784 -0.38113 -0.37806 -0.37171 -0.36914 -0.36703 -0.36163 -0.35100 -0.34752 -0.34027 -0.33350 -0.33238 -0.32798 -0.32488 -0.31700 -0.31117 -0.30745 -0.30205 -0.29589 -0.29398 -0.28466 -0.28003 -0.27683 -0.27544 -0.25983 -0.24412 -0.23797 -0.22199 -0.18956 -0.18128 -0.17068 -0.15942 -0.05457 -0.04203 -0.03306 0.00173 0.01605 0.02796 0.03814 0.05443 0.07770 0.07893 0.08963 0.09678 0.10028 0.10255 0.10970 0.11400 0.11785 0.11944 0.12593 0.12960 0.13096 0.13258 0.13558 0.14228 0.14351 0.14685 0.15222 0.15575 0.16000 0.16350 0.16529 0.17097 0.17578 0.17758 0.18095 0.18378 0.19083 0.19206 0.19602 0.20327 0.20550 0.21008 0.21503 0.22009 0.22233 0.22947 0.23143 0.23740 0.24272 0.24518 0.25014 0.25265 0.26369 0.26655 0.27360 0.27996 0.28776 0.28862 0.29149 0.29704 0.30206 0.30495 0.31429 0.31682 0.32023 0.32594 0.33279 0.33556 0.33846 0.34151 0.34923 0.35337 0.35633 0.36100 0.36296 0.36830 0.37066 0.37438 0.37537 0.38106 0.38320 0.38648 0.39234 0.39616 0.39792 0.40661 0.40727 0.40992 0.41433 0.41610 0.41939 0.42208 0.42404 0.42914 0.43504 0.44158 0.44890 0.45631 0.45978 0.46681 0.47309 0.48571 0.48825 0.49228 0.50230 0.50476 0.51734 0.51990 0.52739 0.53302 0.53862 0.55453 0.56156 0.57735 0.58412 0.58963 0.59607 0.59947 0.60964 0.61945 0.62652 0.63217 0.64213 0.65643 0.66733 0.67648 0.68156 0.68591 0.69998 0.71232 0.72092 0.72224 0.76240 0.78638 0.78855 0.79654 0.81342 0.82330 0.83792 0.86028 0.86354 0.86627 0.88852 0.89134 0.90783 0.92572 0.94027 0.94228 0.94964 0.95666 0.95990 0.96303 0.97550 0.97833 0.99575 0.99878 1.00956 1.01299 1.02477 1.03516 1.04435 1.05371 1.08840 1.09670 1.10596 1.11180 1.11408 1.12164 1.13288 1.14851 1.16485 1.17490 1.18425 1.19327 1.20693 1.20970 1.23504 1.25061 1.27539 1.27775 1.28820 1.30245 1.32029 1.34327 1.34896 1.39953 1.43206 1.45756 1.46003 1.48961 1.49630 1.61671 1.73735 22.31409 22.33892 22.49490 22.50815 22.54272 22.55981 22.56459 22.57467 22.59744 22.60042 22.61895 22.63206 22.65876 22.67823 22.68207 22.68745 22.69453 22.70193 22.70536 22.75061 22.76028 22.78804 22.80230 31.50094 31.55982 41.53192 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O N N 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 H H H H H H -0.444989 -0.073243 -0.402339 -0.353112 -0.401939 -0.382786 -0.396347 -0.519346 -0.381033 0.321107 -0.560936 -0.400017 0.406857 0.159869 0.317247 0.213757 -0.450043 -0.604905 -0.375917 -0.385169 -0.319124 0.278989 -0.351355 -0.242460 -0.247541 -0.244994 0.169290 0.208903 0.185106 0.214148 0.202716 0.210668 0.234622 0.182243 0.211501 0.224315 0.205756 0.207330 0.204729 0.208111 0.212630 0.268192 0.302617 0.224322 0.224973 0.241664 0.228145 0.247380 0.222716 0.222512 0.227550 0.347630 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 O N N C C C C C C C C C C C C C C C C C C C C C C C -0.097359 -0.073243 -0.099722 0.025081 -0.002686 0.030598 0.020518 -0.083529 0.032053 0.321107 -0.148096 -0.187388 0.406857 0.159869 0.317247 0.213757 -0.181850 -0.380583 -0.150944 -0.143505 -0.090978 0.278989 -0.103976 -0.019744 -0.025028 -0.017444 0.00000 7.01905493e-02 -7.77861812e-01 3.12794919e-02 3.90516347e+02 7.88431774e+00 2.63597775e+02 2.05878611e+01 -8.26474284e+00 1.63186749e+02 -17.8964 -5.2796 -1.8917 -0.0012 -0.0004 0.0006 8.4597 10.4572 23.0815 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.0113 10.4319 23.0750 33.1452 45.1027 56.9375 83.3907 97.1817 108.4042 133.0929 140.3973 153.4589 157.7172 200.9555 215.8129 231.5682 252.2933 267.7680 304.3356 320.3897 338.3344 346.9857 355.5316 383.0268 404.7307 416.8607 422.9241 434.2390 441.6619 451.8214 482.7636 492.7485 517.9019 549.9185 564.5589 581.8139 595.1890 616.5661 645.8916 684.8014 697.7016 700.5128 734.4322 745.6299 751.2900 755.3547 758.4756 787.0241 794.7665 801.4785 805.0334 816.7709 825.4190 831.4807 847.6508 901.9908 914.1839 923.4788 930.0121 936.9913 960.9360 972.6786 973.0619 988.3305 989.9124 992.4706 1010.0213 1028.5522 1032.4187 1051.5077 1058.5733 1071.9890 1080.1999 1083.0606 1086.7425 1098.3917 1119.8831 1128.0663 1145.0323 1151.0321 1172.5735 1182.0087 1196.6761 1197.9828 1208.4301 1224.7279 1234.8712 1238.9266 1244.6176 1256.1805 1264.1316 1275.2802 1280.8601 1299.5667 1303.3600 1310.4049 1319.0344 1321.1157 1334.5420 1338.6652 1344.5428 1364.1256 1366.9902 1380.0421 1395.5293 1397.3522 1436.4731 1440.6022 1448.1686 1459.1187 1459.8200 1462.9278 1465.8925 1470.2911 1479.0809 1481.0494 1488.3396 1488.5985 1563.1146 1581.7620 1601.4572 1611.4003 1636.4566 1666.7931 2773.0436 2814.8147 2844.0881 2959.0541 2968.1545 2973.6387 2976.1417 2992.9638 3003.0308 3007.0391 3025.7642 3026.7943 3030.0931 3050.5762 3113.4165 3118.0745 3121.0506 3127.7848 3136.4530 3141.7147 3149.5977 3163.9905 3174.2103 3217.8847 3585.1127 3616.9618 3.7060 5.5347 5.1718 4.9612 3.4092 3.8595 4.5224 2.1785 2.4947 3.5416 3.9283 5.3614 3.1426 2.9003 2.7089 2.8333 3.1711 3.4801 4.2673 1.1828 2.0682 4.5191 4.0506 3.4846 2.8267 3.3199 3.1409 3.7546 4.3914 3.9400 1.2321 4.0684 2.8985 4.2329 3.7003 3.4622 3.1979 6.3445 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