Gaussian 09 GINC-KIMIK2028 CBGUSER 000025401 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 298.2301999999998 0 1 AuxInfo=1/0/N:11,24,9,22,23,18,17,6,7,20,21,15,14,4,5,10,8,19,13,12,16,3,2,1/E:(4,5)(8,9)(10,11)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,23.1/rA:49OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s1s8;s8;s1;s12;s12;s13;s2s13;s14;s15s17;s16;s19;s19;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19766.inp" -scrdir="/scratch/" chk=000025401.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000025401 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 16 16 14 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 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 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 10 12 16 4 5 8 6 25 26 7 27 28 9 29 30 9 31 32 10 11 33 34 35 36 37 38 39 40 13 14 15 16 17 41 18 42 19 18 43 44 20 21 22 45 23 46 24 47 24 48 49 1.4224 1.3701 1.2389 1.4697 1.4696 1.4627 1.5294 1.0978 1.0926 1.5295 1.0942 1.098 1.5246 1.0957 1.0953 1.5244 1.0977 1.0959 1.5291 1.5289 1.0991 1.0955 1.0968 1.0976 1.0948 1.095 1.0962 1.0965 1.3911 1.3913 1.3949 1.4564 1.3949 1.0836 1.3948 1.087 1.493 1.3949 1.0861 1.0861 1.3759 1.376 1.3948 1.0844 1.3949 1.0854 1.3949 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 5 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 9 9 29 5 5 5 9 9 31 3 3 3 10 10 11 6 6 6 7 7 34 1 1 1 8 8 36 8 8 8 38 38 39 1 1 13 12 12 15 12 12 17 13 13 18 2 2 13 14 14 18 15 15 17 16 16 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 12 5 8 8 6 25 26 25 26 26 7 27 28 27 28 28 9 29 30 29 30 30 9 31 32 31 32 32 10 11 33 11 33 33 7 34 35 34 35 35 8 36 37 36 37 37 38 39 40 39 40 40 13 14 14 15 16 16 17 41 41 18 42 42 13 19 19 18 43 43 17 44 44 20 21 21 22 45 45 23 46 46 24 47 47 24 48 48 23 49 49 116.7692 111.1895 110.4672 110.4752 111.1464 111.159 112.4015 109.725 104.3251 107.8164 111.1565 111.9528 111.0725 104.9933 109.6915 107.746 111.3362 110.0063 109.4974 109.8577 108.8075 107.2373 111.3203 109.5979 109.802 109.4044 109.6523 106.9627 109.239 110.0797 110.3964 111.8127 107.6391 107.636 110.4562 110.079 109.4928 110.0821 109.5162 107.1511 109.6933 109.3113 112.1278 104.6987 114.2465 106.3521 112.3534 112.2069 110.2845 108.8749 105.7817 107.0045 120.6358 118.8514 120.5128 119.7488 121.1443 119.1069 119.742 123.839 116.4044 120.0011 120.6947 119.3042 120.19 117.4628 122.3472 120.0011 120.0593 119.9389 119.9942 120.0117 119.9941 118.6594 118.5601 122.7804 118.6093 123.5262 117.8642 118.6066 122.7334 118.6599 120.0084 120.026 119.9654 120.006 120.0172 119.9768 119.9893 120.0015 120.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 3 3 3 11 11 11 33 33 33 3 3 3 10 10 10 33 33 33 1 1 14 14 1 1 13 13 12 12 16 16 12 12 15 15 12 12 41 41 13 13 42 42 2 2 13 13 14 14 43 43 16 16 21 21 16 16 20 20 19 19 45 45 19 19 46 46 20 20 47 47 21 21 48 48 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 10 12 12 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 8 36 37 13 14 6 25 26 6 25 26 7 27 28 7 27 28 10 11 33 10 11 33 9 29 30 9 29 30 9 29 30 9 31 32 9 31 32 9 31 32 7 34 35 7 34 35 7 34 35 6 34 35 6 34 35 6 34 35 1 36 37 1 36 37 1 36 37 38 39 40 38 39 40 38 39 40 15 16 15 16 17 41 17 41 18 42 18 42 2 19 2 19 18 43 18 43 17 44 17 44 20 21 20 21 15 44 15 44 22 45 22 45 23 46 23 46 24 47 24 47 24 48 24 48 23 49 23 49 22 49 22 49 -178.0358 67.6973 -49.9826 149.9976 -29.997 58.9535 -63.5769 175.4651 -178.0127 59.457 -61.501 -58.9673 -176.0372 63.4662 178.0035 60.9336 -59.563 58.8008 -178.0653 -59.3751 -177.7507 -54.6167 64.0734 -55.7976 -177.8246 64.5648 67.5576 -54.4694 -172.0799 -177.1632 60.8098 -56.8007 55.8154 -65.3515 177.4322 177.0562 55.8893 -61.3269 -67.4134 171.4197 54.2034 52.3179 174.0899 -68.3644 174.4309 -63.7971 53.7486 -68.4503 53.3217 170.8674 -52.3165 -174.0867 68.3517 68.9634 -52.8068 -170.3683 -174.0204 64.2094 -53.3521 61.9285 179.1234 -64.9403 -60.1688 57.0261 172.9624 -178.1832 -60.9883 54.948 75.9159 -47.1555 -166.3414 -162.4702 74.4584 -44.7275 -44.4539 -167.5254 73.2888 -179.9868 0.009 0.0078 -179.9964 179.9888 -1.4504 -0.0059 178.555 -0.0076 -179.9737 179.9965 0.0304 90.0189 -89.9993 -89.9852 89.9965 0.0039 179.6878 -178.6616 1.0224 0.0057 -179.9225 179.9722 0.044 -179.9247 -0.0009 0.0931 -179.9831 -0.0038 179.9244 -179.6881 0.2401 179.9166 0.1084 -0.0037 -179.812 -179.9168 0.0155 0.0036 179.9359 -0.0003 -179.8522 179.819 -0.033 0.0004 179.928 -179.9347 -0.007 0.0042 -179.9011 179.8562 -0.0491 -0.0042 179.901 -179.9319 -0.0266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 294 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 16937 LenP2D= 52861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.15D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00315 0.00410 0.00624 0.00647 0.00774 0.01031 0.01131 0.01303 0.01740 0.01884 0.02007 0.02029 0.02133 0.02145 0.02156 0.02157 0.02157 0.02159 0.02161 0.02165 0.02177 0.02200 0.02215 0.02255 0.02283 0.02302 0.02338 0.02524 0.03121 0.03254 0.04093 0.04288 0.04504 0.04740 0.04984 0.05052 0.05118 0.05352 0.05454 0.05666 0.05786 0.05835 0.05966 0.06161 0.06243 0.06892 0.07536 0.07897 0.08033 0.08207 0.08823 0.09073 0.09288 0.09413 0.11389 0.11966 0.12394 0.13161 0.14819 0.15320 0.15742 0.15884 0.15949 0.15998 0.15999 0.16001 0.16003 0.16009 0.16018 0.16029 0.16125 0.16329 0.17604 0.19850 0.21326 0.21956 0.21992 0.22017 0.22788 0.23306 0.23546 0.24166 0.24380 0.24925 0.25172 0.25819 0.27626 0.28172 0.29166 0.29232 0.29552 0.29993 0.30905 0.31997 0.32948 0.33793 0.33909 0.33983 0.33994 0.34041 0.34051 0.34095 0.34162 0.34171 0.34199 0.34249 0.34327 0.34355 0.34524 0.34566 0.34673 0.34845 0.35165 0.35266 0.35268 0.35270 0.35274 0.35330 0.35388 0.35500 0.35764 0.37599 0.38173 0.39250 0.41610 0.42044 0.42569 0.42808 0.43358 0.45331 0.45983 0.46386 0.46515 0.46763 0.47517 0.49106 0.50607 0.53228 0.55952 0.86957 RFO step: Lambda=-3.51849405D-07. 1 2 3 0.00222424 0.00000265 0.00000000 0.00000155 0.00000021 0.00000021 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 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 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 2.78280 2.64066 2.40480 2.81089 2.80825 2.83043 2.91464 2.12460 2.08965 2.91699 2.08169 2.12345 2.91804 2.09240 2.09207 2.91760 2.09109 2.09269 2.91824 2.91574 2.12389 2.09100 2.09746 2.09898 2.09174 2.08436 2.08255 2.08823 2.70151 2.68321 2.67963 2.85118 2.66669 2.06583 2.66375 2.06920 2.83412 2.66997 2.07099 2.06819 2.68101 2.68615 2.66514 2.06796 2.66203 2.06949 2.67333 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1.93977 1.90685 1.91001 1.88009 1.87658 2.03567 2.15237 2.09441 2.06811 2.17174 2.03970 2.09620 2.10528 2.08163 2.12380 2.05259 2.10678 2.06726 2.09150 2.12235 2.10392 2.08148 2.09771 2.07915 2.09992 2.10408 2.13477 2.06320 2.08301 2.09815 2.09053 2.09447 2.10166 2.06385 2.11759 2.09724 2.09108 2.09487 2.09302 2.09517 2.09495 2.09311 2.09498 2.09509 3.13853 1.04778 -1.02951 -3.02585 0.07431 1.03837 -1.08320 -3.12879 -2.97098 1.19064 -0.85495 -1.02561 -3.11826 1.09140 3.02676 0.93410 -1.13942 1.35822 -2.74816 -0.65181 -2.70105 -0.52424 1.57211 -0.99835 -3.13187 1.10120 1.13953 -0.99399 -3.04411 -3.11300 1.03667 -1.01345 0.99169 -1.11341 3.12989 3.08599 0.98088 -1.05900 -1.15275 3.02533 0.98544 0.93673 3.07342 -1.15792 3.05543 -1.09105 0.96078 -1.15326 0.98344 3.03528 -0.94177 -3.07821 1.15108 1.14816 -0.98828 -3.04217 -3.06271 1.08404 -0.96986 1.40534 -2.80031 -0.69766 -0.81471 1.26283 -2.91770 -2.82271 -0.74517 1.35749 1.14900 -0.98871 -3.05669 -2.95448 1.19099 -0.87699 -0.96840 -3.10611 1.10909 3.07360 0.02664 -0.02801 -3.07498 -3.10188 0.02617 -0.00305 3.12500 0.04410 -3.09227 3.09822 -0.03814 2.34132 -0.86962 -0.70705 2.36519 0.01954 -3.13548 -3.10870 0.01946 -0.02823 3.12225 3.10797 -0.02473 2.74180 -0.32795 -0.32950 2.88394 -0.00421 3.12847 -3.13224 0.00044 -3.06021 0.07268 0.00875 -3.14154 3.07944 -0.04922 0.00750 -3.12116 -0.01603 3.12688 3.13429 -0.00600 -0.01642 3.13447 3.11183 -0.02046 0.00707 -3.13650 -3.13584 0.00378 0.00913 -3.13048 3.14142 0.00181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000024 0.009000 0.002224 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.646779e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 10 12 16 4 5 8 6 25 26 7 27 28 9 29 30 9 31 32 10 11 33 34 35 36 37 38 39 40 13 14 15 16 17 41 18 42 19 18 43 44 20 21 22 45 23 46 24 47 24 48 49 1.4726 1.3974 1.2726 1.4875 1.4861 1.4978 1.5424 1.1243 1.1058 1.5436 1.1016 1.1237 1.5442 1.1073 1.1071 1.5439 1.1066 1.1074 1.5443 1.5429 1.1239 1.1065 1.1099 1.1107 1.1069 1.103 1.102 1.105 1.4296 1.4199 1.418 1.5088 1.4112 1.0932 1.4096 1.095 1.4998 1.4129 1.0959 1.0944 1.4187 1.4214 1.4103 1.0943 1.4087 1.0951 1.4147 1.0956 1.4168 1.0957 1.0963 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 10 4 4 5 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 9 9 29 5 5 5 9 9 31 3 3 3 10 10 11 6 6 6 7 7 34 1 1 1 8 8 36 8 8 8 38 38 39 1 1 13 12 12 15 12 12 17 13 13 18 2 2 13 14 14 18 15 15 17 16 16 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 12 5 8 8 6 25 26 25 26 26 7 27 28 27 28 28 9 29 30 29 30 30 9 31 32 31 32 32 10 11 33 11 33 33 7 34 35 34 35 35 8 36 37 36 37 37 38 39 40 39 40 40 13 14 14 15 16 16 17 41 41 18 42 42 13 19 19 18 43 43 17 44 44 20 21 21 22 45 45 23 46 46 24 47 47 24 48 48 23 49 49 118.1143 110.5324 111.3068 115.9233 111.697 110.6067 109.2914 108.9663 109.4331 106.7144 110.903 109.036 111.4477 108.8852 108.7384 107.7457 110.4198 109.399 108.7088 110.8357 109.6223 107.7903 111.3754 108.2116 109.0316 109.6684 110.7476 107.6998 110.3198 114.4316 109.2925 110.0568 105.1576 107.1189 109.6589 110.6861 109.3035 110.7082 109.4661 106.9661 108.8465 108.7394 109.5897 109.9786 110.6842 108.9735 111.6258 111.1483 109.2515 109.4292 107.7163 107.523 116.6414 123.3266 119.9894 118.5004 124.4289 116.8615 120.1098 120.6188 119.2668 121.6856 117.6044 120.7094 118.4682 119.8242 121.5878 120.5449 119.2693 120.1814 119.1251 120.3218 120.5511 122.3013 118.2175 119.3551 120.213 119.7746 120.0103 120.4125 118.2576 121.3256 120.1592 119.8131 120.0277 119.9214 120.0455 120.0309 119.9288 120.0354 120.0357 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 12 12 12 10 10 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 3 3 3 11 11 11 33 33 33 3 3 3 10 10 10 33 33 33 1 1 14 14 1 1 13 13 12 12 16 16 12 12 15 15 12 12 41 41 13 13 42 42 2 2 13 13 14 14 43 43 16 16 21 21 16 16 20 20 19 19 45 45 19 19 46 46 20 20 47 47 21 21 48 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 10 12 12 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 8 36 37 13 14 6 25 26 6 25 26 7 27 28 7 27 28 10 11 33 10 11 33 9 29 30 9 29 30 9 29 30 9 31 32 9 31 32 9 31 32 7 34 35 7 34 35 7 34 35 6 34 35 6 34 35 6 34 35 1 36 37 1 36 37 1 36 37 38 39 40 38 39 40 38 39 40 15 16 15 16 17 41 17 41 18 42 18 42 2 19 2 19 18 43 18 43 17 44 17 44 20 21 20 21 15 44 15 44 22 45 22 45 23 46 23 46 24 47 24 47 24 48 24 48 23 49 23 49 22 49 22 179.8633 60.0595 -58.9632 -173.3879 4.2303 59.5017 -62.0531 -179.2566 -170.1715 68.2737 -48.9298 -58.7564 -178.6437 62.5428 173.4028 53.5155 -65.298 77.9179 -157.3388 -37.2353 -154.625 -29.8817 90.2218 -57.2052 -179.4461 63.0864 65.2932 -56.9477 -174.4152 -178.3646 59.3945 -58.073 56.8031 -63.8123 179.3119 176.7804 56.165 -60.7108 -66.0769 173.3078 56.4319 53.6715 176.1011 -66.3341 175.0641 -62.5062 55.0585 -66.0706 56.3591 173.9238 -53.9535 -176.37 65.9528 65.8023 -56.6142 -174.2914 -175.4692 62.1143 -55.5629 80.5503 -160.418 -39.9509 -46.6586 72.373 -167.1599 -161.7181 -42.6865 77.7806 65.807 -56.6747 -175.1679 -169.3106 68.2077 -50.2855 -55.5003 -177.982 63.5248 176.1096 1.5407 -1.5927 -176.1616 -177.7273 1.4943 -0.1853 179.0362 2.5213 -177.1777 177.5009 -2.1982 134.0851 -49.903 -40.5649 135.447 1.1207 -179.6457 -178.1114 1.1222 -1.6213 178.895 178.0685 -1.4152 157.039 -18.8481 -18.9198 165.1931 -0.2348 179.2476 -179.4614 0.021 -175.3508 4.1222 0.4911 -180.0359 176.4567 -2.8013 0.4451 -178.813 -0.9233 179.1482 179.6049 -0.3236 -0.9462 179.5978 178.2888 -1.1673 0.4205 -179.687 -179.6512 0.2414 0.5132 -179.3794 179.9693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 298.2301999999998 AuxInfo=1/0/N:11,24,9,22,23,18,17,6,7,20,21,15,14,4,5,10,8,19,13,12,16,3,2,1/E:(4,5)(8,9)(10,11)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,23.1/rA:49OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s1s8;s8;s1;s12;s12;s13;s2s13;s14;s15s17;s16;s19;s19;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.394859 0.000000 2.856957 5.118450 0.000000 3.417049 5.679464 1.469664 0.000000 4.189941 6.097051 1.469611 2.425083 0.000000 4.480078 5.936509 2.474007 1.529401 2.900333 0.000000 5.113109 6.349835 2.474202 2.900710 1.529508 2.504572 0.000000 2.413992 5.372122 1.462669 2.408866 2.408941 3.772901 3.773136 0.000000 5.476132 6.803003 2.922635 2.521975 2.521640 1.524633 1.524410 4.291444 0.000000 1.422393 4.793341 2.439596 2.841346 3.755740 4.230361 4.911950 1.529134 5.169095 0.000000 2.925031 5.398233 2.452064 3.763979 2.815375 4.925654 4.221086 1.528934 5.162538 2.532455 0.000000 1.370055 3.224691 4.115675 4.384030 5.504663 5.339244 6.320826 3.689966 6.519191 2.378168 4.213423 0.000000 2.398847 2.338947 4.864559 5.051720 6.206115 5.674551 6.754440 4.768199 6.893331 3.615803 5.235102 1.391067 0.000000 2.377479 4.481668 4.982963 5.127323 6.380587 6.256154 7.350881 4.250215 7.478402 2.758746 4.805297 1.391312 2.415812 0.000000 3.667112 3.199643 6.196239 6.244148 7.569426 6.828910 8.095718 6.033842 8.131084 4.744102 6.520442 2.409676 1.394919 2.789663 0.000000 2.843248 1.238940 4.663894 4.945357 5.831280 5.234317 6.103927 4.943244 6.310873 4.164629 5.309255 2.480250 1.456365 3.755661 2.458295 0.000000 3.653140 4.985246 6.289608 6.305464 7.713106 7.319368 8.599633 5.633419 8.632681 4.128287 6.180630 2.409785 2.789631 1.394896 2.415901 4.245879 0.000000 4.152540 4.464169 6.807474 6.790415 8.233169 7.571079 8.927884 6.395916 8.922899 4.948880 6.921967 2.782597 2.415995 2.416054 1.394816 3.741213 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3.819607 3.735557 4.227105 0.000000 4.964558 7.937548 2.166155 2.746011 1.123684 3.364729 2.181698 2.870939 2.836589 4.341116 3.130475 6.331248 7.187662 7.103785 8.569708 6.998189 8.495756 9.157399 6.117439 5.675755 6.231203 5.349813 5.919458 5.474727 2.550750 3.747275 1.797417 0.000000 5.903304 9.463279 3.455346 2.177004 3.931943 1.107252 3.495952 4.631455 2.196983 5.090694 5.952887 6.755367 7.831982 6.920894 8.895885 8.230834 8.098479 9.021376 7.472671 6.374611 8.195701 6.078959 7.957884 6.944567 2.487577 2.501732 4.968940 4.173639 0.000000 4.764477 7.971897 2.772606 2.167923 3.349915 1.107076 2.811101 4.088837 2.181332 4.357981 5.275563 5.549171 6.435109 5.926793 7.505853 6.726244 7.060908 7.786081 5.882369 4.686983 6.649042 4.369066 6.421193 5.354244 3.093517 2.482403 4.154094 4.051480 1.789044 0.000000 4.874483 7.208366 2.756598 3.327183 2.162135 2.809191 1.106556 4.120514 2.181332 4.907223 4.564341 5.938916 6.451845 6.845923 7.726995 6.133123 8.038872 8.439271 4.885763 3.920497 5.104287 3.040724 4.455368 3.382339 4.020219 4.155106 2.452680 3.086001 3.835575 2.643036 0.000000 6.057983 8.400337 3.443621 3.910195 2.173452 3.495702 1.107404 4.688833 2.195772 5.866266 4.901968 7.288318 7.861075 8.207343 9.208402 7.434463 9.488942 9.948151 6.182145 5.458579 6.108441 4.553747 5.303480 4.454280 4.137381 4.961561 2.495603 2.475838 4.355475 3.835128 1.787717 0.000000 3.368089 7.012546 2.149175 2.551703 3.044160 4.069662 4.399211 1.123916 4.671579 2.134384 2.159809 4.557167 5.749489 4.941206 6.971959 6.081817 6.336121 7.237944 5.836437 5.611709 6.418868 6.011094 6.755160 6.569514 2.452827 2.635012 3.440182 2.990234 4.667014 4.550620 4.856763 5.162312 0.000000 6.661884 9.541692 3.954722 3.501861 3.513695 2.194524 2.194598 5.430576 1.106510 6.249180 6.275512 7.673726 8.435343 8.251201 9.626741 8.388392 9.448335 10.088352 7.253248 6.141702 7.598387 5.313334 6.937270 5.775858 3.833978 4.342213 4.336886 3.850192 2.564574 2.506857 2.509041 2.560923 5.754232 0.000000 6.466305 9.680853 3.392154 2.823049 2.840427 2.179335 2.181234 4.664979 1.109926 5.756160 5.493516 7.640571 8.571459 8.175577 9.843751 8.570190 9.491708 10.263356 7.564214 6.667663 7.867674 6.054793 7.342841 6.427228 2.642797 3.824216 3.839406 2.670335 2.497816 3.093301 3.094809 2.502000 4.696097 1.781308 0.000000 2.110269 5.657242 3.434835 3.943628 4.685296 5.323991 5.909959 2.188745 6.268662 1.110735 2.879393 2.742471 4.040297 2.845334 5.032656 4.790395 4.163761 5.104156 5.102144 5.096196 6.016022 6.002418 6.788623 6.787177 4.316411 3.440411 4.794923 5.035614 5.910091 5.366169 5.969363 6.807266 2.349394 7.236315 6.588530 0.000000 2.118209 6.050421 2.616109 2.753625 4.088406 3.876481 4.942354 2.194891 5.047382 1.106903 3.488990 2.746314 4.113114 2.783910 5.121810 4.926004 4.144463 5.150526 4.909579 4.405172 5.983500 5.138140 6.531675 6.164508 3.466060 2.041783 4.465901 4.646322 4.416377 3.749815 4.885027 5.979226 2.596659 5.894515 5.535508 1.805117 0.000000 3.865511 6.313200 2.892129 4.079129 2.703224 5.235286 4.208892 2.202656 5.176063 3.496356 1.102994 5.210043 5.926541 6.120610 7.292168 5.638560 7.455463 7.974839 5.148618 5.313929 5.173658 5.507739 5.354733 5.524164 4.068174 4.608586 2.285697 2.618755 6.116025 5.626333 4.632771 4.553543 2.481357 6.195866 5.221225 3.812933 4.359787 0.000000 2.532402 4.593328 2.815985 4.255160 2.994443 5.262135 4.267819 2.195929 5.394314 2.855749 1.102036 3.806727 4.284064 4.962336 5.678074 3.861751 6.204852 6.514600 3.372704 3.689166 3.536324 4.126218 3.974630 4.254584 4.693452 4.597835 2.313495 3.540041 6.260393 5.289460 4.244163 4.783334 3.094495 6.296030 5.793180 3.384965 3.786042 1.799933 0.000000 2.936586 5.335194 3.488251 4.616366 3.958028 5.956845 5.442177 2.173970 6.296547 2.682759 1.105044 4.059416 4.803615 4.870337 6.050327 4.752713 6.117569 6.632631 4.746534 5.150571 5.045438 5.785543 5.676454 6.024833 4.772224 4.740673 3.584832 4.114634 6.786768 6.166460 5.641470 5.999949 2.500438 7.321486 6.480274 2.598117 3.755088 1.783122 1.780151 0.000000 2.753909 5.715770 4.771878 4.947285 6.199215 5.939477 7.048557 4.074380 7.193903 2.548728 4.956112 2.189140 3.462704 1.093192 3.908977 4.781495 2.166742 3.435789 5.377343 5.148619 6.644790 6.262516 7.533758 7.371328 5.612255 4.087425 6.388561 6.789988 6.357683 5.615487 6.823691 8.081254 4.404876 7.956565 7.737376 2.384671 2.226891 5.980507 5.106278 4.798020 0.000000 4.557791 2.604985 7.492224 8.383096 8.382877 9.001523 9.003386 6.999992 9.783091 5.858017 6.918890 3.428442 2.156061 3.910583 1.094973 2.634380 3.433503 2.182285 3.927579 4.531848 4.944655 5.868942 6.197958 6.590121 9.292854 7.968896 7.953986 9.294278 9.778253 8.302382 8.300832 9.781407 7.877174 10.320899 10.618772 6.010629 6.135305 7.949073 6.260218 6.748415 5.003192 0.000000 4.642918 6.088420 7.106907 7.296907 8.493206 8.090085 9.218467 6.468027 9.382397 4.924083 7.151216 3.441345 3.938313 2.169013 3.430567 5.442903 1.095919 2.180407 6.424488 6.337704 7.767940 7.608437 8.832619 8.765268 8.032160 6.403833 8.577761 9.179826 8.448528 7.569581 8.813932 10.251844 6.862575 10.020152 10.032114 4.688790 4.638452 8.228013 7.107917 6.871264 2.481474 4.347266 0.000000 5.331032 4.924273 8.225781 8.754376 9.413579 9.425780 10.062743 7.646356 10.517436 6.203295 7.952295 3.936054 3.457666 3.445661 2.177714 4.671671 2.183126 1.094437 5.896976 6.119781 7.126472 7.473110 8.319730 8.472017 9.617661 8.052132 9.238323 10.248494 9.975491 8.743866 9.454423 10.997209 8.299687 11.074103 11.303174 6.124102 6.178052 9.051649 7.582580 7.673380 4.339625 2.521420 2.520160 0.000000 2.765379 4.004496 4.138974 4.953156 4.874133 5.140171 5.060504 4.453702 5.758373 3.847929 4.824106 2.795721 2.731729 3.791369 3.718489 2.782912 4.529109 4.509481 2.179970 1.094316 3.443969 2.174946 3.924458 3.439844 6.013674 4.850044 4.681903 5.948547 6.011027 4.335784 4.233197 5.892027 5.503112 6.162298 6.713153 4.739345 3.832227 5.686162 4.127618 5.347090 4.369115 4.233934 5.460582 5.428358 0.000000 4.602260 2.502341 6.101355 7.517530 6.073720 8.051551 6.675178 5.875939 8.037121 5.863476 4.959106 4.947135 4.153520 6.341752 5.101532 2.673536 6.981599 6.461008 2.166513 3.433668 1.095127 3.920013 2.188104 3.447849 8.234317 7.777087 5.136280 6.881552 9.126237 7.634876 6.084579 6.951602 6.898155 8.583766 8.732487 6.364879 6.609417 5.467542 3.892925 5.172107 7.081956 4.952384 8.074511 7.256702 4.334817 0.000000 4.580263 5.784206 4.227903 4.947144 4.287701 4.512379 3.746983 5.200823 4.538780 5.281233 5.529773 5.113526 5.133296 6.104847 6.163306 4.725991 6.962927 6.998466 3.443928 2.173878 3.920901 1.095587 3.444525 2.180086 5.949063 5.300003 4.150554 5.391148 5.442518 3.701449 2.659659 4.322005 6.210809 4.599842 5.592227 6.351812 5.207754 6.009709 4.810558 6.400755 6.454036 6.525777 7.826465 7.879340 2.502362 5.015478 0.000000 5.867971 4.888985 6.131215 7.486083 5.570178 7.641798 5.704139 6.430455 7.180249 6.873748 5.609833 6.549379 6.029303 7.952849 7.110881 4.680900 8.775943 8.415221 3.448632 3.925819 2.174970 3.444291 1.095676 2.182153 8.153316 8.044927 4.607339 6.356036 8.739467 7.277758 5.085615 5.634735 7.441563 7.511380 7.863779 7.625933 7.479902 5.754579 4.574864 6.221458 8.529956 7.046754 9.847489 9.264762 5.020129 2.526742 4.350200 0.000000 5.860972 6.120582 5.292045 6.332943 4.679788 6.018514 4.168961 6.141406 5.445459 6.637507 5.881911 6.610639 6.390840 7.856280 7.512469 5.428285 8.762718 8.619926 3.931360 3.441181 3.439236 2.180757 2.182719 1.096297 7.099086 6.970048 4.096247 5.605733 7.042741 5.539429 3.309067 4.130183 7.141931 5.498552 6.283627 7.624811 6.906038 6.033419 5.002959 6.779111 8.275249 7.652368 9.740787 9.506846 4.344502 4.357167 2.511656 2.513931 0.000000 0.3213981 0.1795012 0.1370511 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= 281 281 281 281 281 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 16777 LenP2D= 52140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.87D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 281 281 282 284 284 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1018.56476390971 -1018.72198987306 -0.157225963349 -1018.88242760361 -0.160437730548 -1016.23645189622 2.645975707387 -1018.66444007407 -2.427988177852 -1018.99237399417 -0.327933920099 -1019.00861230562 -0.016238311451 -1019.01153923449 -0.002926928865 -1019.01184817786 -0.000308943371 -1019.01186046820 -0.000012290342 -1019.01219217031 -0.000331702111 -1019.01219114047 0.000001029839 -1019.01219332861 -0.000002188131 -1019.01219353639 -0.000000207786 -1019.01219368672 -0.000000150328 -1019.01219369135 -0.000000004635 -1019.01219369165 -0.000000000295 -1019.01219369170 -0.000000000049 -1019.01219369165 0.000000000051 -1019.01219369 19 1.015536504467e+03 -6.589613954256e+03 2.446590350239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.15366545e-01 3.00778968e-01 -1.71952675e+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 8 8 7 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 0.014684176 -0.024558837 0.020606906 -0.007992943 0.005421992 0.045182767 0.002593902 -0.003152323 0.000309586 0.002125614 -0.020891408 0.002042052 0.005523539 -0.017096111 0.009919794 0.005379982 -0.001780823 0.000930503 0.002943326 -0.001839401 -0.001859813 -0.009949538 -0.013121337 0.012137440 0.003261842 -0.003384839 -0.000978523 0.007383691 0.033469477 0.001109464 -0.006593418 0.009467854 0.005373382 -0.000153522 0.016550570 -0.008613747 -0.004743830 -0.003106620 -0.007699785 -0.017815899 0.011450902 -0.012051420 -0.007478256 -0.003194303 -0.000089522 0.023340767 -0.018954250 0.000945698 -0.005586144 0.003867907 -0.003651258 -0.014632389 -0.002760251 -0.004016012 -0.031083228 0.036652186 0.007896556 0.006411731 -0.006499210 -0.030485760 0.018409247 -0.023156501 0.015240226 0.000877132 -0.001088956 -0.014269352 0.005313965 -0.006737143 0.009371105 0.007200041 -0.008988289 -0.007814606 0.007454953 0.009891527 -0.010519875 -0.008377332 0.004676171 0.001347739 -0.006339708 0.005711279 0.002536351 0.009004827 0.010337186 -0.008697360 -0.001164939 -0.002050735 -0.007682201 -0.005746211 -0.002803039 0.003468123 -0.004694235 -0.002089498 0.003926443 0.006654663 0.002617377 0.003677534 0.003691352 0.011025256 -0.012678739 0.004054470 -0.006525729 -0.000328473 0.005509351 0.004446339 -0.005083521 -0.004050710 0.009112833 -0.001871873 0.000599778 -0.005219990 -0.005606330 0.004978098 0.000931905 0.000622993 -0.000967481 -0.005061737 0.000560521 -0.005159506 0.004881143 -0.000452224 0.006837169 0.003870814 0.000310032 0.000153512 -0.005698127 0.002357476 -0.003189905 0.004533461 -0.003320908 -0.005828733 -0.001835103 -0.001550580 -0.006144699 0.006679935 0.000946470 -0.004664108 0.005845173 0.004762386 0.000686545 -0.000777308 -0.006712853 0.003442026 -0.004343611 0.003536050 0.003841034 -0.004725803 -0.003082863 0.045182767 0.010283160 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1019.04714682986 -1019.04723666391 -0.000089834050 -1019.04723456178 0.000002102122 -1019.04748223232 -0.000247670540 -1019.04748280651 -0.000000574186 -1019.04748149728 0.000001309232 -1019.04748358077 -0.000002083495 -1019.04748366003 -0.000000079255 -1019.04748366133 -0.000000001301 -1019.04748366178 -0.000000000447 -1019.04748366188 -0.000000000106 -1019.04748366188 0.000000000000 -1019.04748366 12 1.013785534743e+03 -6.506125426335e+03 2.405899571905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 -18.792900 -18.744046 -13.985924 -9.982212 -9.974238 -9.955775 -9.937688 -9.917852 -9.916388 -9.915813 -9.912944 -9.911918 -9.911792 -9.911552 -9.910317 -9.908484 -9.907477 -9.907158 -9.905039 -9.904725 -9.891344 -9.890424 -9.887509 -9.882946 -0.973328 -0.937721 -0.839810 -0.781502 -0.776647 -0.731955 -0.703898 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0.252919 0.256182 0.261654 0.266632 0.274385 0.278818 0.281620 0.288113 0.292785 0.303941 0.308328 0.313132 0.319677 0.322161 0.327127 0.335951 0.338502 0.339743 0.349755 0.354760 0.357902 0.363085 0.364995 0.368219 0.371711 0.376037 0.383183 0.385954 0.390924 0.396560 0.397588 0.401842 0.408117 0.415137 0.418334 0.423491 0.425718 0.428838 0.431897 0.436483 0.440523 0.447414 0.459279 0.460970 0.467272 0.478400 0.486641 0.489034 0.498492 0.504453 0.510362 0.515718 0.518792 0.534010 0.546504 0.552839 0.560069 0.564740 0.577438 0.590938 0.604967 0.614874 0.624279 0.632396 0.641411 0.654821 0.669369 0.680248 0.685190 0.695171 0.718704 0.728378 0.734043 0.770841 0.792015 0.823546 0.832591 0.845704 0.857383 0.868570 0.892285 0.899311 0.907474 0.908578 0.929096 0.929918 0.940877 0.947148 0.962620 0.969778 0.976772 0.982984 0.990945 1.001851 1.011758 1.014741 1.033792 1.048088 1.059792 1.069989 1.095027 1.098464 1.108973 1.115610 1.125219 1.140604 1.142880 1.153875 1.154583 1.167059 1.179951 1.189944 1.200038 1.216881 1.233431 1.237560 1.257081 1.262280 1.288270 1.297766 1.339654 1.366910 1.372951 1.392100 1.413060 1.472214 1.494815 1.521778 1.635747 1.683888 1.835977 22.269639 22.416377 22.475226 22.520491 22.534418 22.556944 22.562525 22.575575 22.593716 22.601913 22.620531 22.638672 22.658042 22.660891 22.678569 22.684384 22.687056 22.693546 22.698236 22.776741 22.782014 31.562928 41.555968 41.580052 29.115405 29.117134 22.049078 15.954987 15.955451 15.957820 15.959114 15.958098 15.952540 15.955679 15.953489 15.958337 15.956069 15.954158 15.954544 15.954089 15.955706 15.955570 15.954490 15.955564 15.957759 15.958319 15.957234 15.955997 2.514971 2.603868 1.679096 1.567102 1.503700 1.411965 1.618176 1.624172 1.625320 1.421471 1.624510 1.681052 1.507707 1.629082 1.501854 1.453767 1.513619 1.523536 1.514909 1.478925 1.402281 1.234402 1.235889 1.293560 1.098153 1.346928 1.328534 1.182244 1.286372 1.335647 1.171034 1.381575 1.130010 1.280380 1.265835 1.176126 1.157513 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2.249630 2.222206 2.290434 1.992948 1.991139 2.130228 2.059058 2.132577 2.056133 2.048384 1.981690 2.125978 2.144374 2.024819 2.021910 2.212002 2.054023 2.197426 1.970605 2.031579 2.465719 1.949925 2.014713 2.201347 2.665333 2.664993 2.776292 2.374389 1.925497 2.168202 1.970987 2.306492 2.342981 2.704084 1.919267 2.617529 2.283873 2.355496 2.467363 2.554429 2.781257 2.373935 2.673081 2.757869 2.851436 2.756815 2.831319 2.869657 2.908312 2.891542 2.952345 2.862552 2.879710 2.957060 2.833871 2.892593 2.996693 2.982730 2.955457 2.949662 3.004209 2.870799 2.922243 2.888989 2.827102 2.865694 2.645075 2.698581 2.699528 2.661080 2.730381 2.706935 2.722012 2.685575 2.705444 2.731197 2.839084 2.715232 2.780845 2.707967 2.888600 2.730051 2.754965 2.783127 2.885416 3.001079 2.878853 2.938092 2.910647 3.094428 2.932893 4.011485 5.170245 5.452537 57.411143 57.405727 57.409307 57.411209 57.411941 57.405913 57.407940 57.405269 57.411394 57.396772 57.402359 57.397128 57.391871 57.390141 57.384324 57.385340 57.383199 57.400902 57.392122 57.380627 57.384336 80.072064 105.844110 105.841359 1.013785534743D+03 PT11688.200S 2017-04-29T10:50:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N 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 -0.231945 -0.187506 -0.044728 -0.365421 -0.366272 -0.411697 -0.421734 0.000623 -0.418264 -0.398860 -0.782864 0.281414 0.150846 -0.370726 -0.354645 0.005284 -0.257822 -0.254049 0.333872 -0.358645 -0.363986 -0.253945 -0.239378 -0.243210 0.175519 0.214036 0.231035 0.169621 0.183776 0.230554 0.215509 0.191636 0.179449 0.215205 0.189934 0.198488 0.242346 0.225554 0.265150 0.210690 0.241132 0.256687 0.231936 0.236105 0.257049 0.285085 0.233950 0.236917 0.236292 0.00000 -9.95578 -9.93769 -9.91785 -9.91639 -9.91581 -9.91294 -9.91192 -9.91179 -9.91155 -9.91032 -9.90848 -9.90748 -9.90716 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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 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 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 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 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 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-0.230209 -0.241233 -0.235303 0.173259 0.196916 0.237650 0.166769 0.190548 0.203356 0.215113 0.189961 0.179405 0.213806 0.188144 0.206604 0.213586 0.223868 0.263971 0.217883 0.251603 0.264753 0.226933 0.232525 0.242767 0.272395 0.221904 0.229361 0.228475 0.00000 1.42962923e+00 9.21497023e-01 -1.19029384e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6338 2.3422 -3.0254 5.2767 -140.2754 -134.0485 -143.0978 -6.2422 12.4264 -3.3463 -1.1348 5.0920 -3.9572 -6.2422 12.4264 -3.3463 -18.1767 -4.2046 -8.0081 16.0873 -1.4531 -52.6218 23.7249 -5.7730 -7.3140 -1.4243 -6420.1168 -2814.3149 -1884.2026 -37.1420 537.2183 -81.9734 489.3854 377.3254 482.4307 -1562.9117 -1497.3649 -722.5543 149.8171 163.1731 -66.7951 0 -1019.0474837 4.107E-9 3.682E-5 -0.8437283,3.7858117,-2.9420833,-4.6409509,9.2386906,-2.4878876 C01 [X(C21H25N1O2)] 1.4296292 0.921497 -1.1902938 @ -0.000008013 -0.000085176 0.000022014 -0.000071488 0.000026575 0.000061033 -0.000063232 -0.000040500 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AuxInfo=1/0/N:11,24,9,22,23,18,17,6,7,20,21,15,14,4,5,10,8,19,13,12,16,3,2,1/E:(4,5)(8,9)(10,11)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,23.1/rA:49OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s1s8;s8;s1;s12;s12;s13;s2s13;s14;s15s17;s16;s19;s19;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000025401 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:11,24,9,22,23,18,17,6,7,20,21,15,14,4,5,10,8,19,13,12,16,3,2,1/E:(4,5)(8,9)(10,11)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,23.1/rA:49OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s1s8;s8;s1;s12;s12;s13;s2s13;s14;s15s17;s16;s19;s19;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20799.inp" -scrdir="/scratch/" chk=000025401-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000025401 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 16 16 14 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 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 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000451 0.000098 0.082325 0.024714 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.728239e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2067.3928300300 290 676 290 87 87 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:11,24,9,22,23,18,17,6,7,20,21,15,14,4,5,10,8,19,13,12,16,3,2,1/E:(4,5)(8,9)(10,11)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,23.1/rA:49OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s1s8;s8;s1;s12;s12;s13;s2s13;s14;s15s17;s16;s19;s19;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.983492 0.000000 3.118402 6.575589 0.000000 4.082050 7.806577 1.487460 0.000000 4.207571 7.089451 1.486063 2.443665 0.000000 5.072610 8.505425 2.507538 1.542362 2.935433 0.000000 5.175743 7.831258 2.495588 2.912389 1.543604 2.524328 0.000000 2.454082 6.048569 1.497801 2.464757 2.529410 3.835587 3.872732 0.000000 5.849862 8.931161 2.959734 2.534800 2.550229 1.544160 1.543925 4.400114 0.000000 1.472597 5.402611 2.496917 3.131417 3.818829 4.401342 4.927006 1.544267 5.322524 0.000000 2.787157 5.455304 2.556520 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1.412886 0.000000 3.045390 2.401468 4.776794 6.018314 5.131957 6.459258 5.613321 4.732240 6.736024 4.410783 4.372847 3.272340 2.626058 4.645236 3.761671 1.499751 5.348597 4.998805 0.000000 3.033843 3.667634 4.161640 5.208970 4.590341 5.396210 4.779584 4.500693 5.735656 4.195743 4.559554 3.342932 3.076583 4.554365 4.187527 2.556571 5.342138 5.200080 1.418730 0.000000 4.109114 2.834942 5.347856 6.716982 5.326567 7.121587 5.780381 5.339329 7.107113 5.354516 4.634802 4.546707 3.886848 5.954510 4.958957 2.507128 6.682283 6.271173 1.421447 2.451635 0.000000 4.087244 4.823499 4.209339 5.203930 4.244871 5.068641 4.038083 4.929177 5.079696 4.996101 4.987772 4.636981 4.484405 5.800189 5.581842 3.841374 6.656216 6.572043 2.452668 1.410331 2.825346 0.000000 4.929283 4.227921 5.371398 6.700407 5.016835 6.866431 5.172264 5.690393 6.578213 5.990592 5.040307 5.562604 5.073780 6.948822 6.183513 3.809659 7.770652 7.449064 2.456054 2.830146 1.408687 2.451277 0.000000 4.923900 5.051234 4.841600 5.992089 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4.781495 2.166741 3.435789 5.377343 5.148618 6.644790 6.262516 7.533757 7.371329 5.612255 4.087425 6.388561 6.789988 6.357683 5.615486 6.823691 8.081254 4.404876 7.956565 7.737376 2.384671 2.226891 5.980507 5.106278 4.798020 0.000000 4.557791 2.604985 7.492225 8.383096 8.382878 9.001524 9.003386 6.999993 9.783091 5.858018 6.918890 3.428442 2.156061 3.910583 1.094974 2.634381 3.433503 2.182284 3.927579 4.531848 4.944656 5.868942 6.197958 6.590122 9.292854 7.968895 7.953986 9.294278 9.778253 8.302382 8.300833 9.781407 7.877175 10.320899 10.618773 6.010629 6.135305 7.949073 6.260218 6.748416 5.003191 0.000000 4.642918 6.088420 7.106907 7.296906 8.493207 8.090085 9.218467 6.468027 9.382397 4.924083 7.151216 3.441345 3.938313 2.169014 3.430566 5.442903 1.095918 2.180407 6.424488 6.337704 7.767940 7.608436 8.832618 8.765268 8.032160 6.403833 8.577761 9.179827 8.448528 7.569581 8.813932 10.251844 6.862575 10.020152 10.032114 4.688790 4.638452 8.228013 7.107917 6.871264 2.481474 4.347266 0.000000 5.331031 4.924272 8.225781 8.754375 9.413579 9.425781 10.062743 7.646355 10.517436 6.203295 7.952295 3.936054 3.457666 3.445661 2.177713 4.671671 2.183126 1.094436 5.896975 6.119781 7.126472 7.473109 8.319729 8.472017 9.617660 8.052131 9.238323 10.248494 9.975490 8.743865 9.454423 10.997209 8.299687 11.074103 11.303174 6.124101 6.178052 9.051649 7.582580 7.673381 4.339625 2.521419 2.520160 0.000000 2.765379 4.004496 4.138975 4.953156 4.874134 5.140172 5.060504 4.453703 5.758374 3.847930 4.824106 2.795721 2.731729 3.791369 3.718488 2.782912 4.529109 4.509481 2.179969 1.094315 3.443969 2.174945 3.924457 3.439845 6.013674 4.850043 4.681903 5.948547 6.011027 4.335784 4.233198 5.892027 5.503112 6.162298 6.713154 4.739344 3.832227 5.686161 4.127618 5.347090 4.369115 4.233934 5.460582 5.428357 0.000000 4.602260 2.502341 6.101355 7.517529 6.073720 8.051552 6.675178 5.875939 8.037121 5.863477 4.959105 4.947135 4.153521 6.341752 5.101532 2.673536 6.981599 6.461009 2.166514 3.433669 1.095128 3.920013 2.188104 3.447849 8.234317 7.777086 5.136280 6.881551 9.126237 7.634876 6.084580 6.951602 6.898156 8.583766 8.732487 6.364879 6.609417 5.467541 3.892925 5.172107 7.081956 4.952384 8.074512 7.256702 4.334817 0.000000 4.580263 5.784206 4.227904 4.947145 4.287702 4.512380 3.746984 5.200825 4.538781 5.281234 5.529774 5.113526 5.133296 6.104847 6.163306 4.725991 6.962927 6.998466 3.443929 2.173878 3.920901 1.095587 3.444525 2.180087 5.949064 5.300003 4.150555 5.391149 5.442518 3.701449 2.659660 4.322006 6.210810 4.599842 5.592228 6.351812 5.207754 6.009709 4.810559 6.400756 6.454036 6.525777 7.826464 7.879339 2.502362 5.015478 0.000000 5.867971 4.888985 6.131215 7.486083 5.570179 7.641798 5.704140 6.430455 7.180249 6.873748 5.609833 6.549379 6.029303 7.952849 7.110881 4.680900 8.775944 8.415221 3.448633 3.925819 2.174970 3.444292 1.095677 2.182153 8.153316 8.044927 4.607339 6.356036 8.739467 7.277758 5.085616 5.634735 7.441563 7.511380 7.863780 7.625933 7.479902 5.754579 4.574864 6.221458 8.529956 7.046754 9.847489 9.264761 5.020129 2.526742 4.350201 0.000000 5.860972 6.120583 5.292045 6.332943 4.679788 6.018514 4.168961 6.141406 5.445458 6.637507 5.881912 6.610639 6.390840 7.856279 7.512469 5.428285 8.762718 8.619926 3.931360 3.441181 3.439236 2.180757 2.182719 1.096297 7.099086 6.970048 4.096247 5.605733 7.042740 5.539429 3.309067 4.130182 7.141932 5.498551 6.283627 7.624811 6.906038 6.033419 5.002959 6.779111 8.275249 7.652369 9.740787 9.506846 4.344502 4.357168 2.511656 2.513932 0.000000 C21H25NO2 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 0 298.2301999999998 AuxInfo=1/0/N:11,24,9,22,23,18,17,6,7,20,21,15,14,4,5,10,8,19,13,12,16,3,2,1/E:(4,5)(8,9)(10,11)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,23.1/rA:49OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s1s8;s8;s1;s12;s12;s13;s2s13;s14;s15s17;s16;s19;s19;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3213981 0.1795012 0.1370511 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= 18915 NPrTT= 95845 LenC2= 16777 LenP2D= 52140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.87D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 281 281 281 284 284 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1018.63044244983 -1018.77248888871 -0.142046438877 -1018.88301987628 -0.110530987567 -1017.28699055533 1.596029320945 -1018.85814640050 -1.571155845170 -1019.03319584948 -0.175049448975 -1019.04462144803 -0.011425598558 -1019.04717202811 -0.002550580073 -1019.04746905949 -0.000297031387 -1019.04748444624 -0.000015386745 -1019.04749479259 -0.000010346349 -1019.04749362326 0.000001169332 -1019.04749579702 -0.000002173767 -1019.04749611762 -0.000000320598 -1019.04749631181 -0.000000194186 -1019.04749632149 -0.000000009681 -1019.04749632187 -0.000000000383 -1019.04749632187 0.000000000004 -1019.04749632191 -0.000000000039 -1019.04749632 19 1.013785706223e+03 -6.506125908199e+03 2.405899875624e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825962. IVT= 274912 IEndB= 274912 NGot= 939524096 MDV= 49019075 LenX= 49019075 LenY= 48934534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565394. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 5.13D+02 1.12D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.92D+02 2.76D+00. 147 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 5.87D-01 5.84D-02. 147 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 2.67D-04 9.93D-04. 84 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 3.20D-08 1.19D-05. 6 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 3.71D-12 1.22D-07. 2 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.53D-15 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 680 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.268 -30.144 254.138 5.129 21.024 176.169 499.383 -38.112 472.591 23.905 65.895 327.866 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6918.200S 2017-04-29T11:19:54.000+02:00 -18.79291 -18.74405 -13.98590 -9.98220 -9.97423 -9.95578 -9.93770 -9.91783 -9.91638 -9.91581 -9.91295 -9.91191 -9.91179 -9.91155 -9.91031 -9.90848 -9.90747 -9.90715 -9.90504 -9.90472 -9.89135 -9.89043 -9.88750 -9.88295 -0.97333 -0.93772 -0.83980 -0.78150 -0.77666 -0.73196 -0.70390 -0.69153 -0.68174 -0.67823 -0.67497 -0.66742 -0.62728 -0.58887 -0.58197 -0.55880 -0.55309 -0.54525 -0.54140 -0.51192 -0.50355 -0.49072 -0.47960 -0.46001 -0.45348 -0.43081 -0.43032 -0.41427 -0.41110 -0.40230 -0.40183 -0.39783 -0.39371 -0.38796 -0.38176 -0.37481 -0.37188 -0.36446 -0.36053 -0.35673 -0.35069 -0.34236 -0.33632 -0.33061 -0.32030 -0.31792 -0.31553 -0.31231 -0.30985 -0.30520 -0.29862 -0.29711 -0.28392 -0.28085 -0.27971 -0.26929 -0.26574 -0.23311 -0.22675 -0.22511 -0.19998 -0.19311 -0.16118 -0.09309 -0.04434 -0.03655 -0.03077 0.00759 0.04403 0.07457 0.08205 0.08992 0.09441 0.09659 0.09970 0.10064 0.10735 0.11054 0.11218 0.11908 0.12805 0.13236 0.13308 0.13514 0.13847 0.14020 0.14323 0.14907 0.15352 0.15747 0.16027 0.16309 0.16493 0.17126 0.17667 0.18243 0.18629 0.19410 0.19503 0.19861 0.20115 0.20580 0.20784 0.21470 0.21948 0.22072 0.22599 0.23403 0.23829 0.24568 0.24883 0.25292 0.25621 0.26166 0.26663 0.27442 0.27883 0.28164 0.28814 0.29283 0.30400 0.30836 0.31314 0.31970 0.32223 0.32716 0.33599 0.33852 0.33978 0.34974 0.35477 0.35794 0.36307 0.36502 0.36822 0.37172 0.37606 0.38318 0.38597 0.39094 0.39657 0.39759 0.40185 0.40810 0.41514 0.41831 0.42351 0.42572 0.42884 0.43191 0.43648 0.44052 0.44741 0.45926 0.46098 0.46727 0.47840 0.48662 0.48903 0.49851 0.50448 0.51035 0.51571 0.51880 0.53401 0.54650 0.55285 0.56009 0.56474 0.57744 0.59093 0.60496 0.61487 0.62427 0.63240 0.64143 0.65484 0.66934 0.68021 0.68522 0.69517 0.71869 0.72838 0.73405 0.77087 0.79203 0.82359 0.83262 0.84573 0.85744 0.86859 0.89230 0.89934 0.90751 0.90859 0.92912 0.92993 0.94090 0.94716 0.96262 0.96978 0.97678 0.98300 0.99096 1.00187 1.01179 1.01477 1.03380 1.04808 1.05981 1.07000 1.09504 1.09848 1.10901 1.11562 1.12523 1.14062 1.14287 1.15388 1.15461 1.16705 1.17993 1.18995 1.20006 1.21687 1.23343 1.23755 1.25710 1.26228 1.28828 1.29777 1.33967 1.36693 1.37296 1.39209 1.41306 1.47222 1.49482 1.52180 1.63574 1.68390 1.83596 22.26964 22.41638 22.47523 22.52050 22.53441 22.55695 22.56253 22.57558 22.59372 22.60191 22.62054 22.63867 22.65804 22.66089 22.67857 22.68439 22.68706 22.69355 22.69824 22.77675 22.78202 31.56295 41.55597 41.58005 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 O O N 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 -0.262715 -0.225513 -0.093932 -0.370882 -0.362619 -0.391980 -0.404700 -0.012737 -0.401823 -0.318015 -0.764347 0.275837 0.127037 -0.361989 -0.340572 0.009789 -0.229210 -0.258741 0.333929 -0.323198 -0.368263 -0.230222 -0.241214 -0.235314 0.173114 0.196832 0.237589 0.166830 0.190588 0.203414 0.215065 0.189943 0.179464 0.213871 0.188204 0.206649 0.213591 0.223862 0.263988 0.217894 0.251578 0.264784 0.226931 0.232527 0.242584 0.272380 0.221866 0.229356 0.228492 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 N C C C C C C C C C C C C C C C C C C C C C -0.262715 -0.225513 -0.093932 -0.000937 0.041801 0.002022 0.000308 0.166728 0.000252 0.102225 -0.058604 0.275837 0.127037 -0.110411 -0.075788 0.009789 -0.002279 -0.026215 0.333929 -0.080615 -0.095883 -0.008357 -0.011858 -0.006822 0.00000 -1.62969397e+00 -1.23650479e+00 -3.53308918e-01 2.83267823e+02 -3.01436418e+01 2.54138076e+02 5.12890425e+00 2.10237787e+01 1.76168850e+02 -7.3551 -5.1475 -0.0009 -0.0006 0.0002 4.5650 17.5483 31.1075 33.3027 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1067 30.9554 32.8186 36.0716 57.7671 65.4142 84.5319 93.7133 126.1838 136.1754 175.7896 188.2114 199.9014 213.9196 255.6990 257.8662 271.0920 287.4604 312.8809 331.5085 354.9992 379.7719 399.6872 401.9689 428.2602 436.6396 444.5836 448.5689 469.5219 510.4197 527.8745 542.6679 582.4998 614.8150 620.3144 644.3593 685.2344 696.7534 708.1549 711.9237 752.5523 759.5237 800.9614 804.8918 809.6842 841.0060 853.6048 854.8821 855.5544 882.0998 912.4041 915.1503 932.7465 941.4471 948.9829 956.8167 959.1959 972.1576 980.6493 984.3701 990.3376 999.9179 1025.3160 1026.7961 1049.8396 1053.8160 1072.9466 1079.0103 1082.7125 1101.5447 1118.0921 1123.8598 1142.7665 1150.6817 1153.4589 1159.6249 1171.6456 1176.2356 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