Gaussian 09 GINC-KIMIK2075 CBGUSER 000216400 EM64L-G09RevD.01 22-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 306.2075999999998 0 1 AuxInfo=1/0/N:19,24,18,17,20,21,22,13,23,10,7,12,11,6,9,8,16,14,15,5,4,3,2,1/E:(5,6,7)/CRV:12.3,13.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:55OOO1O1NCCC3C3CC3C3CC3CC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s5s8;s5s9;s10;s1s3s8;s1;s2s4s9;s11;s12;s13;s15;s15;s15;s2;s23;s6;s7;s7;s10;s10;s5;s13;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5370.inp" -scrdir="/scratch/" chk=000216400.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 000216400 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 13 13 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 15 16 23 14 16 11 12 30 7 8 9 25 10 26 27 11 14 12 16 13 28 29 17 18 19 31 32 20 21 22 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 24 51 52 53 54 55 1.3679 1.4892 1.3812 1.4617 1.221 1.2193 1.4174 1.4141 1.017 1.548 1.5173 1.5176 1.128 1.5312 1.1089 1.1088 1.3611 1.4698 1.3629 1.4637 1.5352 1.1068 1.1069 1.4896 1.4898 1.5275 1.1074 1.1074 1.5227 1.5281 1.5226 1.0983 1.1158 1.0984 1.1154 1.0985 1.0986 1.0957 1.0957 1.0954 1.1023 1.0939 1.0958 1.0974 1.0976 1.0938 1.0959 1.0939 1.1022 1.5154 1.1047 1.105 1.0954 1.1007 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 14 16 11 11 12 7 7 7 8 8 9 6 6 6 10 10 26 6 6 11 6 6 12 7 7 7 13 13 28 5 5 8 5 5 9 10 10 10 19 19 31 1 1 3 1 1 1 20 20 21 2 2 4 11 11 11 33 33 34 12 12 12 36 36 37 13 13 13 39 39 40 15 15 15 42 42 43 15 15 15 45 45 46 15 15 15 48 48 49 2 2 2 24 24 51 23 23 23 53 53 54 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 15 23 12 30 30 8 9 25 9 25 25 10 26 27 26 27 27 11 14 14 12 16 16 13 28 29 28 29 29 8 17 17 9 18 18 19 31 32 31 32 32 3 8 8 20 21 22 21 22 22 4 9 9 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 24 51 52 51 52 52 53 54 55 54 55 55 121.8154 117.5151 121.912 118.8803 118.992 110.7122 110.7025 107.2918 112.2802 107.776 107.8633 113.8301 108.1838 108.2402 110.1871 110.1853 105.8807 121.7606 116.5926 121.6297 121.7043 116.7611 121.5143 111.4422 109.8004 109.7881 109.9013 109.9001 105.8567 119.7676 113.5204 126.7042 119.8041 113.6871 126.5018 111.7597 109.828 109.8253 109.7079 109.705 105.8432 121.4799 110.7447 127.7735 108.4646 100.0464 108.5557 112.8131 113.1799 112.7987 119.8746 111.114 129.0019 112.5845 111.3921 112.4732 105.816 108.5027 105.6205 111.5259 112.5974 112.4346 105.7702 105.6082 108.4477 111.5256 111.5306 111.1847 107.4526 107.4625 107.4673 110.9371 111.6592 111.5813 107.5825 106.8613 107.9978 111.2096 111.1434 111.3324 106.4868 108.2507 108.2275 111.5452 111.6507 110.9452 107.9771 106.9177 107.5866 109.7216 108.8231 100.7358 112.5634 113.2861 110.9983 111.5708 110.8795 111.4832 107.6102 108.0087 107.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 23 23 16 16 16 12 12 30 30 11 11 30 30 8 8 8 9 9 9 25 25 25 7 7 9 9 25 25 7 7 8 8 25 25 6 6 6 26 26 26 27 27 27 6 6 14 14 6 6 11 11 6 6 16 16 6 6 12 12 7 7 7 28 28 28 29 29 29 5 5 5 8 8 8 5 5 5 9 9 9 10 10 10 31 31 31 32 32 32 1 1 1 21 21 21 22 22 22 1 1 1 20 20 20 22 22 22 1 1 1 20 20 20 21 21 21 2 2 2 51 51 51 52 52 52 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 14 14 15 15 15 16 16 23 23 23 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 3 8 20 21 22 4 9 24 51 52 8 17 8 17 9 18 9 18 10 26 27 10 26 27 10 26 27 11 14 11 14 11 14 12 16 12 16 12 16 13 28 29 13 28 29 13 28 29 5 17 5 17 1 3 1 3 5 18 5 18 2 4 2 4 19 31 32 19 31 32 19 31 32 33 34 35 33 34 35 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 53 54 55 53 54 55 53 54 55 -0.3941 -179.922 -61.6038 -179.917 61.7512 2.061 -178.9621 79.4384 -44.1239 -160.8652 7.3863 -171.6619 -178.006 2.9458 -7.3337 171.7593 178.0644 -2.8425 -62.4489 60.3816 174.6812 62.7353 -174.4341 -60.1345 -179.807 -56.9765 57.3231 107.3116 -71.2034 -16.9767 164.5083 -135.6278 45.8572 -107.2717 71.1133 17.022 -164.593 135.6216 -45.9933 -179.9128 -57.9011 58.0854 58.3603 -179.628 -63.6415 -58.1138 63.8979 179.8844 5.764 -175.3245 -175.7956 3.1159 -9.1741 171.3352 172.3088 -7.1819 -5.856 175.1773 175.8355 -3.1312 9.2526 -171.889 -172.3591 6.4994 -179.9551 58.0458 -57.9617 58.0915 -63.9075 -179.915 -58.0181 179.9829 63.9754 62.3391 -178.9777 -60.6183 -116.6304 2.0528 120.4122 179.5717 -61.7025 61.1624 -1.4074 117.3184 -119.8167 60.0189 -60.1267 179.9414 -177.9131 61.9413 -57.9906 -62.0437 177.8107 57.8788 66.9406 -173.063 -52.0924 176.8159 -63.1877 57.7829 -53.5858 66.4106 -172.6187 59.3944 -59.0605 -179.7956 -55.6593 -174.1142 65.1507 174.5475 56.0926 -64.6425 52.2458 173.1586 -66.84 172.7204 -66.3668 53.6346 -57.6739 63.2389 -176.7597 171.2535 -68.8132 50.3991 -67.4066 52.5267 171.739 59.5553 179.4885 -61.2992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 296 330 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 55 55 55 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= 21321 NPrTT= 106627 LenC2= 18774 LenP2D= 57044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.60D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00115 0.00267 0.00286 0.00301 0.00354 0.00402 0.00413 0.00469 0.00508 0.00656 0.00866 0.01002 0.01125 0.01290 0.01347 0.01413 0.01445 0.01554 0.01653 0.01776 0.01915 0.01943 0.03333 0.03468 0.03533 0.03815 0.04306 0.04718 0.04807 0.04815 0.05077 0.05200 0.05343 0.05475 0.05519 0.05564 0.05604 0.05641 0.05683 0.05691 0.05756 0.05783 0.05797 0.05838 0.05969 0.06325 0.06491 0.06783 0.07055 0.07142 0.07213 0.07451 0.08279 0.08418 0.08432 0.08858 0.11618 0.12180 0.12267 0.12507 0.13768 0.14607 0.15485 0.15523 0.15767 0.15840 0.15953 0.15961 0.15979 0.15996 0.15999 0.16000 0.16002 0.16006 0.16008 0.16013 0.16020 0.16026 0.16045 0.16076 0.16087 0.16205 0.16344 0.16454 0.16766 0.18536 0.19392 0.21850 0.21953 0.22001 0.23264 0.23469 0.24448 0.24662 0.24953 0.25020 0.25247 0.25454 0.25977 0.28521 0.28836 0.28995 0.29345 0.29479 0.29890 0.29947 0.30148 0.30543 0.30749 0.30963 0.31429 0.31724 0.32087 0.32336 0.32720 0.32781 0.32877 0.32879 0.32930 0.33062 0.33136 0.33175 0.33228 0.33477 0.33494 0.33580 0.33610 0.33778 0.33858 0.33895 0.33964 0.33971 0.33987 0.34056 0.34144 0.34154 0.34165 0.34192 0.34216 0.34310 0.34397 0.34409 0.34584 0.36080 0.36776 0.39545 0.40653 0.42317 0.43098 0.44710 0.46785 0.47720 0.52811 0.54019 0.62847 0.71780 0.85572 0.95274 RFO step: Lambda=-1.03342787D-07. 1 2 3 0.00139913 0.00000121 0.00000000 0.00000086 0.00000015 0.00000015 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 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2.08259 2.91715 2.09415 2.09395 2.61602 2.78879 2.61740 2.77765 2.92235 2.09632 2.09646 2.86032 2.85953 2.91799 2.09656 2.09656 2.91541 2.90878 2.91522 2.08506 2.08149 2.09119 2.08160 2.08540 2.09082 2.09126 2.09122 2.08981 2.08049 2.08948 2.08779 2.08593 2.08584 2.08802 2.08740 2.08950 2.08000 2.89582 2.08686 2.08334 2.09051 2.08395 2.08645 2.11357 2.02531 2.17009 2.04904 2.05054 1.94297 1.94446 1.84660 1.94084 1.89190 1.89324 2.01955 1.87661 1.87611 1.91081 1.91129 1.86295 2.10642 2.08943 2.08640 2.10756 2.08891 2.08570 1.96227 1.91550 1.91526 1.90296 1.90285 1.86223 2.06745 1.99865 2.21645 2.06658 2.00279 2.21318 1.97324 1.90485 1.90425 1.91196 1.91230 1.85337 2.14714 1.93071 2.20532 1.90948 1.77837 1.91481 1.94466 1.96487 1.94244 2.11660 1.94088 2.22564 1.93681 1.94027 1.93656 1.83990 1.89981 1.90765 1.93994 1.93637 1.93731 1.84047 1.90746 1.89941 1.93657 1.93645 1.94771 1.87805 1.88107 1.88119 1.93532 1.91031 1.92659 1.90055 1.90285 1.88739 1.93036 1.92975 1.91960 1.89019 1.89664 1.89647 1.92526 1.90842 1.93648 1.88781 1.90346 1.90161 1.93534 1.89922 1.81011 1.93722 1.95305 1.92451 1.91762 1.92988 1.93500 1.88928 1.88896 1.90202 0.01965 -3.11604 -1.10169 3.12153 1.06182 0.00873 3.13867 1.50809 -0.62740 -2.67600 0.20153 -2.90448 -3.12083 0.05634 -0.20068 2.90525 3.12182 -0.05543 -1.09417 1.04728 3.04732 1.08321 -3.05853 -1.05849 3.13730 -1.00443 0.99561 1.74413 -1.35048 -0.43528 2.75329 -2.51498 0.67360 -1.74218 1.35084 0.43639 -2.75378 2.51528 -0.67488 3.13980 -1.02218 1.01891 1.01653 3.13774 -1.10435 -1.02041 1.10080 -3.14130 0.14666 -3.03547 -3.04184 0.05922 -0.11657 3.03116 3.07146 -0.06399 -0.14826 3.03378 3.04181 -0.05933 0.09778 -3.05637 -3.09177 0.03727 -3.13750 1.01316 -1.00497 1.01734 -1.11518 -3.13331 -1.00955 3.14111 1.12298 2.00565 -2.23575 -0.10888 -1.09678 0.94500 3.07188 2.25733 -1.98385 0.13040 -0.92344 1.11857 -3.05037 1.04445 -1.04239 -3.14059 -3.11019 1.08615 -1.01205 -1.08356 3.11278 1.01458 1.16089 -3.02521 -0.94978 3.11382 -1.07227 1.00316 -0.97293 1.12416 -3.08360 1.03362 -1.06000 3.12871 -1.00098 -3.09460 1.09411 3.07344 0.97982 -1.11466 0.93684 3.01081 -1.17446 3.06765 -1.14157 0.95635 -1.01791 1.05606 -3.12921 3.05550 -1.14331 0.96830 -1.11445 0.96992 3.08153 1.04369 3.12806 -1.04351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000013 0.006475 0.001399 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.168523e-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 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 13 13 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 15 16 23 14 16 11 12 30 7 8 9 25 10 26 27 11 14 12 16 13 28 29 17 18 19 31 32 20 21 22 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 24 51 52 53 54 55 1.4046 1.5218 1.4134 1.4892 1.2681 1.267 1.4038 1.4014 1.0207 1.5689 1.5349 1.5345 1.102 1.5437 1.1082 1.1081 1.3843 1.4758 1.3851 1.4699 1.5465 1.1093 1.1094 1.5136 1.5132 1.5441 1.1095 1.1095 1.5428 1.5393 1.5427 1.1034 1.1015 1.1066 1.1015 1.1036 1.1064 1.1066 1.1066 1.1059 1.1009 1.1057 1.1048 1.1038 1.1038 1.1049 1.1046 1.1057 1.1007 1.5324 1.1043 1.1025 1.1063 1.1028 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 14 16 11 11 12 7 7 7 8 8 9 6 6 6 10 10 26 6 6 11 6 6 12 7 7 7 13 13 28 5 5 8 5 5 9 10 10 10 19 19 31 1 1 3 1 1 1 20 20 21 2 2 4 11 11 11 33 33 34 12 12 12 36 36 37 13 13 13 39 39 40 15 15 15 42 42 43 15 15 15 45 45 46 15 15 15 48 48 49 2 2 2 24 24 51 23 23 23 53 53 54 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 15 23 12 30 30 8 9 25 9 25 25 10 26 27 26 27 27 11 14 14 12 16 16 13 28 29 28 29 29 8 17 17 9 18 18 19 31 32 31 32 32 3 8 8 20 21 22 21 22 22 4 9 9 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 24 51 52 51 52 52 53 54 55 54 55 55 121.0998 116.0482 124.3424 117.3992 117.4912 111.3143 111.4248 105.8029 111.2058 108.3949 108.466 115.7155 107.515 107.5024 109.4774 109.5085 106.7374 120.6932 119.7208 119.5329 120.7604 119.6777 119.5043 112.4287 109.7519 109.7338 109.0321 109.0245 106.7006 118.4565 114.5071 127.0 118.4068 114.7473 126.8093 113.059 109.1381 109.1066 109.5472 109.5672 106.1898 123.0174 110.6292 126.3524 109.4084 101.8919 109.71 111.4235 112.5799 111.2884 121.2663 111.2079 127.5219 110.953 111.1756 110.9614 105.4108 108.8425 109.323 111.1553 110.937 111.0038 105.4409 109.3066 108.8213 110.9571 110.9502 111.5949 107.6041 107.778 107.7849 110.8903 109.4466 110.3838 108.901 109.0243 108.1361 110.6091 110.5615 109.9829 108.3024 108.6701 108.6564 110.3093 109.3411 110.9551 108.1637 109.0656 108.9484 110.8891 108.8197 103.7155 110.9928 111.8993 110.2621 109.8692 110.5749 110.8683 108.2489 108.2275 108.9788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 14 14 14 23 23 16 16 16 12 12 30 30 11 11 30 30 8 8 8 9 9 9 25 25 25 7 7 9 9 25 25 7 7 8 8 25 25 6 6 6 26 26 26 27 27 27 6 6 14 14 6 6 11 11 6 6 16 16 6 6 12 12 7 7 7 28 28 28 29 29 29 5 5 5 8 8 8 5 5 5 9 9 9 10 10 10 31 31 31 32 32 32 1 1 1 21 21 21 22 22 22 1 1 1 20 20 20 22 22 22 1 1 1 20 20 20 21 21 21 2 2 2 51 51 51 52 52 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 14 14 15 15 15 16 16 23 23 23 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 3 8 20 21 22 4 9 24 51 52 8 17 8 17 9 18 9 18 10 26 27 10 26 27 10 26 27 11 14 11 14 11 14 12 16 12 16 12 16 13 28 29 13 28 29 13 28 29 5 17 5 17 1 3 1 3 5 18 5 18 2 4 2 4 19 31 32 19 31 32 19 31 32 33 34 35 33 34 35 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 53 54 55 53 54 55 53 54 1.1324 -178.5264 -63.1104 178.8583 60.8527 0.5017 179.8391 86.4118 -35.9444 -153.3181 11.5216 -166.4387 -178.7885 3.2513 -11.4735 166.4788 178.8453 -3.2024 -62.6541 60.0342 174.6269 62.1101 -175.2017 -60.609 179.7994 -57.5124 57.0803 99.9866 -77.3506 -24.9004 157.7624 -144.0485 38.6142 -99.8613 77.3654 24.9636 -157.8096 144.0693 -38.7039 179.8956 -58.5675 58.3811 58.2512 179.7881 -63.2632 -58.4522 63.0847 -179.9667 8.3934 -173.9306 -174.2644 3.4116 -6.7478 173.6074 175.8838 -3.761 -8.4849 173.838 174.2836 -3.3935 5.6274 -175.0868 -177.1107 2.1751 -179.7545 58.0617 -57.5678 58.299 -63.8847 -179.5143 -57.8363 179.98 64.3504 115.0019 -128.0298 -6.132 -62.7526 54.2157 176.1135 129.2507 -113.7664 7.3585 -52.999 63.9838 -174.8913 59.8437 -59.7226 -179.9415 -178.2018 62.2319 -57.9869 -62.0849 178.3489 58.13 66.5673 -173.2699 -54.3654 178.4641 -61.3731 57.5314 -55.6937 64.4691 -176.6264 59.2889 -60.671 179.3326 -57.2893 -177.2492 62.7544 176.1578 56.1979 -63.7985 53.7275 172.5556 -67.2503 175.8182 -65.3538 54.8404 -58.2666 60.5615 -179.2444 175.0608 -65.5126 55.476 -63.8563 55.5703 176.5589 59.7877 179.2144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 306.2075999999998 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0.00717 0.00769 0.00303 -0.01059 -0.01722 -0.01878 0.00008 0.00639 -0.00631 0.01662 -0.02764 0.00519 -0.06747 0.08844 -0.03536 0.08113 0.02129 0.01837 0.03172 0.01921 -0.02426 0.03009 0.07263 0.00078 0.00028 0.04458 0.07607 -0.07458 0.02987 -0.02214 0.01782 0.00494 0.01464 -0.01195 0.01293 -0.03144 0.01355 0.01016 -0.02161 -0.02169 -0.07118 -0.04202 -0.13714 0.15850 0.26905 -0.35336 -0.15062 0.21116 -0.09422 0.50739 0.38737 -0.37862 0.17431 -0.35428 -0.13695 0.04056 -0.08554 -0.00520 0.21030 0.31589 0.10102 -0.13053 -1.01581 0.07123 -0.57077 -0.24167 0.14289 -0.72183 0.39943 0.02845 0.31146 0.27411 0.08503 0.21668 0.37813 -0.01499 0.65808 -0.35795 -0.53155 0.34113 -0.19945 0.18306 0.89174 -0.40063 -0.02504 -0.41285 -0.02703 -0.06754 -0.23370 -0.00501 0.25349 0.29518 -0.28902 -0.50890 0.13177 0.14307 -0.00163 0.03513 -0.08407 0.04514 -0.02938 -0.02275 0.07542 -0.12377 -0.01371 -0.01274 0.06738 0.08288 -0.09988 -0.02093 0.14022 -0.04813 0.07638 0.22969 -0.08115 0.09347 -0.04710 -0.28200 -0.04061 0.04587 0.03957 0.12920 0.04209 0.00994 0.43059 -0.17583 0.05517 0.33101 -0.26255 0.03703 -0.08522 -0.03300 0.05559 0.08607 0.00534 -0.00038 0.05923 -0.05005 -0.09441 -0.05642 0.06904 -0.00481 -0.10451 0.06389 -0.06381 0.03141 -0.02240 -0.10941 -0.01603 0.13829 -0.05024 0.11972 0.14949 -0.17585 0.04753 -0.13093 0.01751 -0.03264 -0.07659 -0.37533 0.09469 0.07055 -0.36813 0.28498 0.25802 -1.01302 0.34882 0.23577 -0.16865 -0.20339 0.60310 0.57120 -0.25803 -0.40921 0.03596 -0.55425 0.23169 0.13426 -0.58348 -0.09255 0.16838 -0.21493 -0.53459 -0.65399 -0.37286 0.65501 -0.78810 0.36499 0.02427 0.63161 0.87251 -0.52329 0.07937 0.44579 -0.12293 -0.13311 0.43058 -0.22371 0.13950 0.10463 0.12191 0.48784 -0.21372 0.22938 -0.31106 0.64615 0.62391 0.19893 -0.10337 0.03001 0.23652 -0.25051 -0.23618 0.19365 0.22487 0.20899 -0.22014 -0.04656 -0.09583 -0.00961 -0.09975 0.02421 0.07029 0.01889 0.00726 -0.00470 -0.00727 -0.12815 0.02742 0.01378 -0.05954 -0.09931 -0.06582 0.04106 -0.01603 -0.01543 -0.00092 0.00783 -0.01723 0.03941 -0.00201 0.00524 -0.00953 0.00048 -0.01059 0.00083 -0.00660 0.00140 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -0.0391 0.3745 -0.4840 0.6132 -153.0526 -138.4276 -132.4872 6.1562 -4.0913 -11.8891 -11.7301 2.8949 8.8352 6.1562 -4.0913 -11.8891 -6.0156 -4.7999 33.8700 20.6935 -14.5850 67.5806 30.1131 28.9089 19.1144 -20.6201 -6210.9657 -2890.6143 -2649.3933 103.1793 -3.0669 -112.4105 123.3932 -9.4147 101.5748 -1431.1761 -1446.1597 -903.0278 -9.7893 26.5661 -2.3165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:19,24,18,17,20,21,22,13,23,10,7,12,11,6,9,8,16,14,15,5,4,3,2,1/E:(5,6,7)/CRV:12.3,13.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:55OOO1O1NCCC3C3CC3C3CC3CC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s5s8;s5s9;s10;s1s3s8;s1;s2s4s9;s11;s12;s13;s15;s15;s15;s2;s23;s6;s7;s7;s10;s10;s5;s13;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2474541 0.1562628 0.1406646 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= 293 294 294 296 297 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 21321 NPrTT= 106627 LenC2= 18560 LenP2D= 56121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 7.73D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 291 291 291 293 294 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1096.19840759937 -1096.42272444384 -0.224316844464 -1096.57840737617 -0.155682932333 -1095.39888375113 1.179523625042 -1096.74388702360 -1.345003272474 -1096.83520151114 -0.091314487533 -1096.85424680674 -0.019045295605 -1096.85473607092 -0.000489264184 -1096.85481966808 -0.000083597160 -1096.85482971748 -0.000010049394 -1096.85499363371 -0.000163916226 -1096.85500091144 -0.000007277733 -1096.85499758105 0.000003330386 -1096.85500136764 -0.000003786587 -1096.85500149960 -0.000000131964 -1096.85500150088 -0.000000001273 -1096.85500150110 -0.000000000221 -1096.85500150114 -0.000000000045 -1096.85500150116 -0.000000000016 -1096.85500150 19 1.092530582812e+03 -7.133749545902e+03 2.657036753672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295896 IEndB= 295896 NGot= 402653184 MDV= 402465435 LenX= 402465435 LenY= 402373790 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. -1.53975980e-02 1.47331225e-01 -1.90403973e-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 53 54 55 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015682854 -0.012548879 0.009532300 -0.021228377 -0.002502354 0.005776985 -0.055448734 0.032671816 -0.026707054 0.068511360 -0.002299683 -0.018118049 -0.004430044 -0.011353688 0.016224765 -0.004947339 -0.020323855 0.000639600 -0.001349979 -0.003471351 0.006543717 0.002059797 -0.008212322 0.008325144 -0.006811513 -0.004838969 0.006824739 -0.000500559 -0.001198928 0.001453193 0.012725084 0.010906818 -0.013822914 -0.003589472 0.014525909 -0.014205122 0.000049525 -0.000152850 -0.000535123 0.039360824 -0.012896666 0.007605258 0.003072553 -0.003202938 0.002626668 -0.043692527 0.005633738 0.004789424 -0.026414726 0.003875428 -0.002090226 0.024780848 -0.009461549 0.000855194 0.000498446 0.003063577 0.004550141 -0.006811104 0.011696846 -0.000894766 -0.000721305 -0.004757366 0.004234647 -0.007674438 0.001467104 -0.010758368 -0.005135277 -0.008204763 -0.000339567 0.007975441 0.005378848 0.003623310 0.003848688 0.014231707 0.000191960 0.001285005 0.001386629 -0.000737288 -0.000279552 0.001656756 -0.000890848 0.002179984 0.000310222 0.000719471 -0.001752533 0.001362993 0.000570530 0.000357945 0.000795190 -0.002013632 0.001159402 -0.001138510 -0.000144624 -0.001560619 -0.000509785 -0.000315421 0.004407224 -0.001037321 -0.006020047 0.011091635 -0.000796455 -0.000899367 0.005654640 0.005320653 -0.000870226 -0.009666569 0.004575764 -0.002028747 -0.003658986 0.001151818 -0.006350772 -0.002143454 0.007223215 -0.001255941 -0.004974561 0.003023737 -0.003890520 0.006247297 0.000188859 -0.003190954 0.000589242 0.003711980 0.006385220 -0.000456873 -0.001739806 -0.000733566 -0.005068108 -0.004768294 0.003805882 0.004894661 -0.000143167 0.004947462 0.001416354 0.004178949 0.002928151 0.000631481 -0.002644355 -0.004131412 -0.006486991 -0.002596509 0.003213707 0.004306550 -0.005179322 -0.000437213 -0.005021469 -0.003463833 0.005189565 -0.000089018 0.000753628 0.001613772 0.001552111 -0.001300179 0.002107545 0.006347506 -0.003024419 0.002090068 0.002814114 -0.005373872 0.003154077 0.001339330 -0.000065713 -0.002100467 -0.004925772 0.000115517 0.002959735 0.068511360 0.011040148 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1096.87574764006 -1096.87575815428 -0.000010514222 -1096.87575807869 0.000000075591 -1096.87575818089 -0.000000102197 -1096.87575819434 -0.000000013446 -1096.87575819613 -0.000000001797 -1096.87575819628 -0.000000000151 -1096.87575819637 -0.000000000085 -1096.87575819638 -0.000000000006 -1096.87575820 9 1.091343133892e+03 -7.044219729216e+03 2.613033743133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295896 IEndB= 295896 NGot= 402653184 MDV= 402465435 LenX= 402465435 LenY= 402373790 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 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 -18.784974 -18.779873 -18.737240 -18.734020 -14.051824 -10.009767 -10.009378 -9.965553 -9.964527 -9.964374 -9.943878 -9.908106 -9.907258 -9.902325 -9.901546 -9.901287 -9.885006 -9.881973 -9.880739 -9.877882 -9.877331 -9.874627 -9.873991 -9.873580 -0.982671 -0.976928 -0.905511 -0.903117 -0.898411 -0.748988 -0.745709 -0.724881 -0.701494 -0.688215 -0.667491 -0.647769 -0.641309 -0.618620 -0.617402 -0.595359 -0.586908 -0.579508 -0.551113 -0.529364 -0.519101 -0.501644 -0.483147 -0.454262 -0.439736 -0.430147 -0.420743 -0.417171 -0.406727 -0.402848 -0.399680 -0.397303 -0.396263 -0.384437 -0.383865 -0.378117 -0.375815 -0.367952 -0.365414 -0.364385 -0.357606 -0.352781 -0.351731 -0.345498 -0.343373 -0.336567 -0.333629 -0.329031 -0.325516 -0.322459 -0.320320 -0.314616 -0.313037 -0.298717 -0.297525 -0.296541 -0.288928 -0.277355 -0.274402 -0.271509 -0.265131 -0.263800 -0.236574 -0.234926 -0.226503 -0.211091 -0.200861 -0.172890 -0.080383 -0.037339 0.038297 0.039282 0.045825 0.064138 0.068890 0.084345 0.090641 0.096229 0.097622 0.100853 0.108086 0.115658 0.116893 0.119475 0.126865 0.128028 0.133681 0.135502 0.136465 0.146933 0.149491 0.155369 0.156817 0.159221 0.162438 0.165075 0.168585 0.172346 0.174033 0.175794 0.176645 0.178931 0.181593 0.185254 0.187212 0.193233 0.197229 0.200216 0.203416 0.207022 0.207956 0.211063 0.211861 0.216041 0.226227 0.230350 0.235812 0.239419 0.246927 0.248655 0.250545 0.256753 0.260566 0.267353 0.270673 0.273271 0.278791 0.281938 0.283384 0.285946 0.288219 0.292677 0.295852 0.300200 0.302602 0.307142 0.313124 0.317143 0.321030 0.327475 0.328496 0.341750 0.344901 0.354457 0.360310 0.366643 0.371856 0.373637 0.376148 0.380793 0.385474 0.387694 0.395224 0.405881 0.408383 0.421386 0.424742 0.439867 0.451409 0.460801 0.464349 0.468342 0.477518 0.482078 0.496266 0.497177 0.510449 0.512010 0.519180 0.526117 0.531099 0.538521 0.541093 0.547338 0.566256 0.570164 0.573870 0.589061 0.600999 0.642436 0.665990 0.679992 0.692433 0.718792 0.738620 0.753512 0.760067 0.775033 0.779368 0.810977 0.818910 0.836892 0.844070 0.850636 0.870588 0.884472 0.888186 0.890710 0.912539 0.916888 0.922485 0.931014 0.948305 0.950186 0.956559 0.965145 0.990492 0.992051 1.012277 1.033167 1.035593 1.046171 1.052694 1.060846 1.063738 1.070053 1.080157 1.082780 1.088177 1.091676 1.095789 1.109172 1.110917 1.115358 1.123500 1.133877 1.139572 1.145725 1.156839 1.161129 1.178270 1.188799 1.194436 1.196290 1.199221 1.214765 1.228968 1.248183 1.262137 1.270441 1.277440 1.300061 1.310634 1.342683 1.368665 1.372836 1.392065 1.424993 1.503518 1.581466 1.721617 1.747642 1.787606 1.840946 22.355809 22.445670 22.495662 22.503526 22.542897 22.587390 22.606128 22.623715 22.624324 22.630351 22.637198 22.639339 22.646908 22.651889 22.687535 22.703593 22.737091 22.753132 22.765651 31.507831 41.543334 41.578584 41.586685 41.595446 29.115769 29.115297 29.117169 29.116910 22.044184 15.955885 15.955916 15.956046 15.962702 15.956022 15.959604 15.953420 15.953285 15.955238 15.955240 15.957069 15.956860 15.955587 15.958844 15.955737 15.955755 15.957980 15.957730 15.956725 2.462053 2.456997 2.722430 2.695361 2.005637 1.506148 1.613970 1.521932 1.392116 1.535664 1.463587 1.589824 1.403576 1.361592 1.345614 1.456389 1.599858 1.675361 1.590799 1.513351 1.554458 1.229868 1.633938 1.542288 1.422834 1.393172 1.388520 1.319684 1.167032 1.503890 1.088516 1.124374 1.545936 1.292353 1.452171 1.467582 1.191054 1.066501 1.380170 1.169454 1.242168 1.271146 1.204308 1.405992 1.345441 1.153658 1.262548 1.248699 1.299979 1.382769 1.313343 1.094723 1.390545 1.342389 1.313508 1.405134 1.322618 1.763592 1.723097 1.264347 1.433040 1.344739 2.321422 2.310987 1.459470 2.429597 2.414580 1.676699 1.857607 2.140965 1.533125 1.872766 1.875307 2.232568 2.100445 1.128020 1.137909 1.062131 1.124434 1.124693 1.070268 1.116077 1.242946 1.116415 1.207760 1.127568 1.058251 1.445644 1.172778 1.474786 1.260336 1.318882 1.095727 1.270751 1.220446 1.027865 1.214499 1.205049 1.217940 0.908044 1.015667 1.046319 1.160146 1.161163 1.225556 1.335179 1.502233 1.382929 1.269266 1.615582 1.396329 1.366387 1.469140 1.560784 1.772208 1.406516 1.541639 1.697154 1.490639 1.330566 1.397216 1.592114 1.387528 1.629864 1.541821 1.618408 1.357960 1.575224 1.406663 1.667027 1.610610 1.284765 1.735637 1.569675 1.564480 1.810313 1.819457 1.362173 1.484095 1.847928 1.937542 1.384085 1.411277 1.843845 1.747305 1.736709 1.815764 2.208846 1.156470 2.301367 2.122051 2.136442 1.908880 2.183964 2.443310 1.889962 2.376262 1.911273 2.174301 1.964169 2.224771 2.252919 2.397841 2.434717 2.071759 2.005736 2.314770 2.148734 2.060780 2.176729 1.876323 2.381102 2.131842 2.266547 2.301828 1.929581 3.065447 2.161677 2.021086 2.041718 2.245612 2.296676 1.966592 2.480325 2.268735 2.337970 2.523192 2.607124 2.644874 2.683959 2.873405 2.877678 2.756013 2.641518 2.962006 2.875067 2.984298 2.761885 2.938168 2.853991 2.880889 2.902249 3.101308 2.928933 2.847004 2.988104 2.937728 2.971190 2.928841 2.663208 2.799481 2.793182 2.709364 2.652654 2.618706 2.680318 2.669322 2.663799 2.586754 2.602523 2.628294 2.805878 2.697593 2.747604 2.811211 2.819832 2.763121 2.624497 2.804453 3.026374 2.819601 2.687016 2.745507 2.811461 2.676087 2.786644 2.851159 2.862944 2.720435 2.732657 2.857250 2.760651 2.825190 2.999279 2.868987 2.910471 3.474502 3.275730 3.530453 3.581228 5.042369 5.206097 5.386445 5.420702 57.408579 57.411179 57.417400 57.406557 57.414740 57.404414 57.405544 57.382487 57.390738 57.397423 57.378402 57.387287 57.389434 57.398471 57.384625 57.379227 57.405499 57.399503 57.398658 80.071776 105.847759 105.845604 105.839969 105.839376 1.091343133892D+03 PT30979.400S 2017-11-22T15:00:24.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13231 0.85931 0.94019 0.91130 1.14193 1.15759 1.15117 0.34274 0.34027 0.32842 1.13232 0.85933 0.94412 0.89365 1.19963 1.10351 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1.17454 0.81395 0.75881 0.40749 0.73748 0.88432 0.86849 -0.00342 -0.01134 -0.00665 1.17449 0.81367 0.79593 0.25460 0.89121 0.81970 0.78812 0.09692 0.13051 0.12532 1.17410 0.81428 0.71790 0.73303 0.94881 0.90583 0.91227 0.24880 0.19476 0.21378 1.17410 0.81428 0.71797 0.73297 0.90179 0.94159 0.92335 0.18881 0.23896 0.22671 1.17423 0.81433 0.72648 0.67273 0.91833 0.87935 0.92077 0.23065 0.14695 0.23112 1.17419 0.81427 0.72477 0.69677 0.91754 0.89608 0.92494 0.22221 0.16443 0.21147 1.17422 0.81421 0.72819 0.69354 0.92186 0.90093 0.90478 0.20605 0.18883 0.19406 1.17419 0.81427 0.72493 0.69579 0.90966 0.93005 0.89902 0.21028 0.21906 0.16927 1.17441 0.81418 0.75216 0.58682 0.87393 0.82348 0.89079 0.12387 0.11450 0.09764 1.17420 0.81436 0.72807 0.66966 0.91972 0.91808 0.89611 0.20252 0.20415 0.16367 0.50074 0.24159 0.51297 0.26217 0.51306 0.26025 0.51513 0.28728 0.51504 0.28659 0.49876 0.19850 0.51503 0.29099 0.51504 0.29115 0.50926 0.25499 0.49089 0.18217 0.50944 0.25694 0.49147 0.18277 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0.267970 0.230391 0.217068 0.212756 0.250367 0.222401 0.00000 2.89320738e-02 2.78467534e-01 -1.88545572e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0735 0.7078 -0.4792 0.8579 -152.5574 -137.3526 -133.8469 6.6490 -4.2093 -12.7112 -11.3051 3.8997 7.4054 6.6490 -4.2093 -12.7112 -4.4329 -9.6299 35.7774 20.5344 -17.6738 74.4022 29.7165 32.7580 18.3991 -22.5460 -6583.5338 -3221.3338 -2586.4563 92.2572 -17.3806 -164.4450 87.6236 -30.2580 70.4725 -1531.7865 -1518.3049 -933.9051 -37.0583 25.9659 -3.9366 0 -1096.8757582 3.183E-9 1.935E-5 -8.4050472,2.8993115,5.5057357,4.9433438,-3.1294936,-9.4504318 C01 [X(C19H31N1O4)] 0.0289321 0.2784675 -0.1885456 @ 0.000021710 0.000000324 -0.000000186 -0.000045320 0.000029532 -0.000020829 0.000031773 -0.000010809 0.000007479 -0.000051029 0.000018071 -0.000002062 -0.000029458 0.000047754 0.000021945 -0.000043348 0.000010688 -0.000012263 0.000006816 -0.000001098 0.000000304 -0.000019250 -0.000027512 -0.000002532 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0.000011260 0.000009185 0.000025769 0.000004404 -0.000013189 0.000024404 0.000013818 0.000012606 0.000023683 0.000005594 0.000003189 -0.000000843 -0.000000645 0.000001806 0.000001139 -0.000000876 0.000003116 0.000001857 -0.000002883 0.000001599 -0.000002450 -0.000002817 -0.000005494 0.000009451 -0.000006695 0.000000598 -0.000004209 -0.000000271 0.000004739 0.000007339 -0.000000089 0.000001418 0.000002514 0.000007277 0.000001540 0.000006340 0.000007790 -0.000000448 0.000005752 -0.000006057 0.000003453 -0.000004138 0.000001108 0.000003422 0.000005121 -0.000002503 -0.000002288 0.000004772 -0.000005595 -0.000010438 0.000011747 -0.000000942 0.000001811 0.000001764 -0.000001665 -0.000000155 0.000000062 -0.000001629 0.000000916 0.000000660 -0.000002449 306.2075999999998 AuxInfo=1/0/N:19,24,18,17,20,21,22,13,23,10,7,12,11,6,9,8,16,14,15,5,4,3,2,1/E:(5,6,7)/CRV:12.3,13.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:55OOO1O1NCCC3C3CC3C3CC3CC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s5s8;s5s9;s10;s1s3s8;s1;s2s4s9;s11;s12;s13;s15;s15;s15;s2;s23;s6;s7;s7;s10;s10;s5;s13;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000216400 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C19H31NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2075999999998 0 1 AuxInfo=1/0/N:19,24,18,17,20,21,22,13,23,10,7,12,11,6,9,8,16,14,15,5,4,3,2,1/E:(5,6,7)/CRV:12.3,13.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:55OOO1O1NCCC3C3CC3C3CC3CC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s5s8;s5s9;s10;s1s3s8;s1;s2s4s9;s11;s12;s13;s15;s15;s15;s2;s23;s6;s7;s7;s10;s10;s5;s13;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7193.inp" -scrdir="/scratch/" chk=000216400-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 000216400 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000216 0.000066 0.064575 0.023279 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.520119e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2242.9671317775 302 700 302 92 92 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 55 55 55 1.00e+00 60 F C19H31NO4 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 0 0 0 306.2075999999998 AuxInfo=1/0/N:19,24,18,17,20,21,22,13,23,10,7,12,11,6,9,8,16,14,15,5,4,3,2,1/E:(5,6,7)/CRV:12.3,13.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:55OOO1O1NCCC3C3CC3C3CC3CC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s5s8;s5s9;s10;s1s3s8;s1;s2s4s9;s11;s12;s13;s15;s15;s15;s2;s23;s6;s7;s7;s10;s10;s5;s13;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2474541 0.1562628 0.1406646 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= 21321 NPrTT= 106627 LenC2= 18560 LenP2D= 56121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 7.73D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 291 294 294 294 294 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1096.22580649591 -1096.43313996840 -0.207333472484 -1096.50565920096 -0.072519232564 -1095.64920209897 0.856457101988 -1096.81414983500 -1.164947736023 -1096.86198574913 -0.047835914130 -1096.87339305794 -0.011407308815 -1096.87541393897 -0.002020881025 -1096.87546285316 -0.000048914195 -1096.87546889094 -0.000006037782 -1096.87559031604 -0.000121425099 -1096.87559271647 -0.000002400425 -1096.87559082380 0.000001892668 -1096.87559516669 -0.000004342895 -1096.87559526636 -0.000000099666 -1096.87559526816 -0.000000001800 -1096.87559526858 -0.000000000420 -1096.87559526867 -0.000000000088 -1096.87559526873 -0.000000000064 -1096.87559527 19 1.091343965251e+03 -7.044221413662e+03 2.613034721365e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296404 IEndB= 296404 NGot= 402653184 MDV= 402464927 LenX= 402464927 LenY= 402373282 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652328 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= 760000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 5.22D+02 1.65D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 2.37D+02 3.53D+00. 165 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 5.26D-01 5.18D-02. 165 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 1.13D-04 8.05D-04. 80 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 1.13D-08 1.66D-05. 5 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 1.80D-12 1.28D-07. 2 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 1.31D-15 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 747 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.657 -3.245 251.497 10.122 23.972 191.463 477.372 -10.115 463.054 33.058 68.009 296.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11987.600S 2017-11-22T15:50:37.000+01:00 -18.78496 -18.77985 -18.73723 -18.73399 -14.05182 -10.00974 -10.00937 -9.96554 -9.96452 -9.96437 -9.94387 -9.90808 -9.90724 -9.90232 -9.90154 -9.90127 -9.88500 -9.88197 -9.88074 -9.87787 -9.87734 -9.87463 -9.87399 -9.87357 -0.98266 -0.97692 -0.90550 -0.90311 -0.89841 -0.74898 -0.74570 -0.72488 -0.70149 -0.68821 -0.66749 -0.64776 -0.64131 -0.61862 -0.61741 -0.59536 -0.58690 -0.57950 -0.55111 -0.52936 -0.51910 -0.50165 -0.48314 -0.45426 -0.43973 -0.43013 -0.42074 -0.41716 -0.40672 -0.40284 -0.39968 -0.39730 -0.39626 -0.38443 -0.38386 -0.37811 -0.37581 -0.36795 -0.36541 -0.36439 -0.35760 -0.35278 -0.35173 -0.34549 -0.34337 -0.33656 -0.33362 -0.32903 -0.32551 -0.32245 -0.32032 -0.31462 -0.31303 -0.29871 -0.29753 -0.29654 -0.28893 -0.27735 -0.27440 -0.27151 -0.26513 -0.26380 -0.23657 -0.23492 -0.22650 -0.21108 -0.20084 -0.17288 -0.08038 -0.03733 0.03829 0.03928 0.04584 0.06414 0.06890 0.08434 0.09065 0.09623 0.09762 0.10086 0.10808 0.11565 0.11690 0.11948 0.12686 0.12802 0.13366 0.13551 0.13647 0.14694 0.14950 0.15538 0.15683 0.15922 0.16245 0.16508 0.16859 0.17233 0.17403 0.17579 0.17665 0.17896 0.18160 0.18525 0.18721 0.19324 0.19723 0.20022 0.20343 0.20705 0.20793 0.21108 0.21188 0.21606 0.22623 0.23036 0.23582 0.23942 0.24693 0.24866 0.25054 0.25677 0.26055 0.26736 0.27069 0.27327 0.27879 0.28194 0.28339 0.28595 0.28821 0.29266 0.29586 0.30023 0.30261 0.30715 0.31315 0.31713 0.32100 0.32751 0.32851 0.34175 0.34494 0.35448 0.36032 0.36664 0.37191 0.37367 0.37615 0.38080 0.38548 0.38771 0.39524 0.40592 0.40838 0.42142 0.42471 0.43987 0.45143 0.46083 0.46436 0.46835 0.47756 0.48211 0.49625 0.49720 0.51046 0.51205 0.51924 0.52614 0.53111 0.53852 0.54109 0.54737 0.56631 0.57019 0.57389 0.58907 0.60102 0.64240 0.66599 0.68003 0.69248 0.71883 0.73863 0.75348 0.76011 0.77507 0.77933 0.81095 0.81894 0.83691 0.84407 0.85063 0.87060 0.88447 0.88819 0.89072 0.91254 0.91689 0.92250 0.93101 0.94829 0.95020 0.95657 0.96515 0.99052 0.99208 1.01227 1.03318 1.03560 1.04616 1.05270 1.06084 1.06374 1.07006 1.08016 1.08278 1.08818 1.09168 1.09579 1.10916 1.11092 1.11537 1.12351 1.13388 1.13957 1.14573 1.15685 1.16114 1.17826 1.18879 1.19443 1.19630 1.19923 1.21478 1.22895 1.24817 1.26215 1.27044 1.27745 1.30010 1.31068 1.34270 1.36867 1.37284 1.39208 1.42500 1.50353 1.58148 1.72163 1.74765 1.78763 1.84094 22.35582 22.44568 22.49567 22.50352 22.54290 22.58740 22.60613 22.62371 22.62433 22.63035 22.63720 22.63934 22.64691 22.65189 22.68754 22.70360 22.73711 22.75315 22.76566 31.50784 41.54335 41.57861 41.58670 41.59547 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 53 54 55 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.317451 -0.290162 -0.293899 -0.283981 -0.447679 -0.169211 -0.432678 0.122151 0.132106 -0.345357 0.213192 0.211561 -0.348322 0.100540 0.343368 0.080948 -0.764677 -0.763048 -0.701681 -0.713578 -0.705241 -0.714806 -0.254475 -0.669486 0.266839 0.213661 0.216536 0.192147 0.192859 0.286492 0.193363 0.192888 0.267360 0.270703 0.185415 0.270649 0.267740 0.186793 0.208589 0.208421 0.214268 0.268309 0.208098 0.216758 0.226452 0.227751 0.201278 0.219597 0.207960 0.267988 0.230423 0.217080 0.212736 0.250342 0.222372 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 O O O O N C C C C C C C C C C C C C C C C C C C -0.317451 -0.290162 -0.293899 -0.283981 -0.161187 0.097628 -0.002482 0.122151 0.132106 0.039649 0.213192 0.211561 0.037930 0.100540 0.343368 0.080948 -0.041199 -0.037866 -0.070403 -0.020413 -0.049760 -0.019261 0.193029 0.015964 0.00000 -3.90431786e-02 -3.32345992e-01 -4.36428347e-02 2.76656810e+02 -3.24515940e+00 2.51497153e+02 1.01216426e+01 2.39717063e+01 1.91462666e+02 -12.0076 -4.8783 -1.7223 0.0003 0.0007 0.0008 18.7140 20.2483 29.3873 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2190 19.3817 29.1985 36.7276 44.6772 57.2851 61.3650 63.3115 83.1158 88.1637 98.4439 100.3313 112.0949 121.0706 126.3973 138.6055 155.9025 172.2019 193.6281 208.4924 215.8822 217.8408 230.1311 233.1779 241.8732 257.9988 279.7168 315.0293 317.4291 327.3657 335.2218 341.4388 352.7615 372.3689 382.6990 384.8867 421.0172 427.9350 440.1250 455.3943 542.2613 552.0854 567.5654 573.2820 596.8406 631.5913 646.7594 694.2481 722.2749 728.5206 730.6309 737.7795 771.2939 774.3908 800.6920 814.5195 826.7131 838.4594 896.3481 913.8318 914.6710 919.8213 926.3718 951.5608 975.2605 978.1010 1008.3757 1019.1872 1027.2196 1031.4606 1032.5559 1036.6918 1037.2297 1048.3289 1074.9737 1077.9871 1094.4184 1102.9505 1131.7594 1150.5633 1156.6471 1172.3475 1204.5929 1217.4494 1226.6963 1253.7187 1258.1578 1270.2712 1273.0255 1280.6287 1287.2729 1293.7811 1300.9111 1310.7893 1338.9332 1341.4795 1356.0758 1359.5127 1369.3587 1375.1959 1383.5301 1387.9838 1397.0410 1406.4755 1411.3408 1437.5135 1440.8724 1443.3346 1452.7052 1460.0862 1461.1556 1461.6934 1465.0754 1465.3993 1467.0040 1467.2177 1468.0212 1475.1086 1476.2387 1477.8565 1479.3283 1484.3523 1487.5828 1501.4923 1562.7521 1580.3488 1630.5707 1646.6410 2955.7681 2964.7721 2969.0866 2977.8060 2985.7850 2986.7356 2987.7279 2987.9815 2990.1470 2993.0405 2996.0862 3019.2175 3025.0520 3042.5751 3054.6882 3065.9062 3067.6785 3077.7184 3080.1582 3080.9201 3081.1182 3083.7438 3089.2120 3093.3358 3095.8300 3100.9229 3101.1982 3114.5954 3114.7556 3118.3142 3549.0648 3.0996 3.2270 3.7376 3.1841 2.5461 2.1341 3.2607 3.3062 2.2920 1.8552 2.4165 3.5898 2.5358 1.2246 2.6455 2.6224 3.3353 1.1302 2.3176 1.6133 3.3409 1.8488 1.2041 1.1715 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