Gaussian 09 GINC-KIMIK2026 CBGUSER 000042657 EM64L-G09RevD.01 12-May-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 276.2047999999998 0 1 AuxInfo=1/0/N:14,22,20,21,12,8,18,11,19,9,13,10,6,16,5,7,17,15,4,3,1,2/CRV:3.3,4.3,7.3,9.3,14.3,17.3,18.3,21.1/rA:48O1ONNCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s3s5;s7;s8s11;s3s9;s3;s1s4;s15;s2s16;s16;s17;s18;s19s20;s2;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s14;s14;s14;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29415.inp" -scrdir="/scratch/" chk=000042657.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 000042657 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 18 18 19 19 20 20 21 22 22 22 15 17 22 10 13 14 7 15 38 6 7 10 23 8 9 24 11 25 12 26 27 13 28 29 30 31 12 32 33 34 35 36 37 39 40 41 16 17 18 19 20 42 21 43 21 44 45 46 47 48 1.2305 1.3629 1.4259 1.4695 1.4687 1.4628 1.4485 1.4072 1.0151 1.5469 1.5514 1.5458 1.0999 1.533 1.5384 1.0995 1.535 1.0968 1.5237 1.0963 1.0978 1.5295 1.0969 1.0961 1.0989 1.0969 1.5224 1.0984 1.0972 1.0962 1.0958 1.0969 1.0981 1.096 1.0956 1.0958 1.4691 1.3886 1.3888 1.3949 1.395 1.0861 1.3949 1.0867 1.3947 1.0862 1.086 1.0946 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 10 10 13 7 7 15 6 6 6 7 7 10 5 5 5 8 8 9 4 4 4 5 5 11 6 6 6 12 12 26 6 6 6 13 13 28 3 3 3 5 5 30 7 7 7 12 12 32 8 8 8 11 11 34 3 3 3 9 9 36 3 3 3 39 39 40 1 1 4 15 15 17 2 2 16 16 16 20 17 17 21 18 18 21 19 19 20 2 2 2 46 46 47 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 22 22 22 22 13 14 14 15 38 38 7 10 23 10 23 23 8 9 24 9 24 24 5 11 25 11 25 25 12 26 27 26 27 27 13 28 29 28 29 29 5 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 9 36 37 36 37 37 39 40 41 40 41 41 4 16 16 17 18 18 16 19 19 20 42 42 21 43 43 21 44 44 20 45 45 46 47 48 47 48 48 117.0045 110.651 110.5297 110.3705 123.1863 116.9314 119.6002 111.8151 108.8992 107.7287 113.5796 107.5645 106.9732 111.886 110.8973 107.783 111.889 107.0875 107.0127 111.85 108.8795 107.4066 111.1963 109.4503 107.9082 113.0306 110.2182 108.6646 109.6046 108.6575 106.4337 111.5788 109.6099 111.0362 109.0702 108.9316 106.4645 112.0535 110.3932 109.7475 109.126 108.9171 106.4336 112.5655 109.6046 110.0777 109.1899 109.1129 106.0782 111.3633 109.4038 110.2807 109.4494 109.7222 106.4973 111.1798 109.8135 110.9123 108.1115 109.5349 107.1655 112.2514 110.5583 110.5254 108.373 108.3523 106.5799 121.8294 121.4619 116.6952 120.4327 118.664 120.9033 121.3314 119.1277 119.5409 119.5436 122.6114 117.8198 120.0086 120.4118 119.5795 120.0033 120.0215 119.9737 120.0002 120.0016 119.9981 110.9148 110.3753 108.2407 110.0029 108.6072 108.633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 22 22 17 17 17 13 13 13 14 14 14 10 10 10 14 14 14 10 10 10 13 13 13 15 15 15 38 38 38 7 7 38 38 7 7 7 10 10 10 23 23 23 6 6 6 10 10 10 23 23 23 6 6 6 7 7 7 23 23 23 5 5 5 9 9 9 24 24 24 5 5 5 8 8 8 24 24 24 4 4 4 5 5 5 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 32 32 32 33 33 33 1 1 4 4 15 15 18 18 15 15 17 17 2 2 16 16 16 16 42 42 17 17 43 43 18 18 44 44 2 2 2 2 2 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 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 22 22 22 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 16 19 46 47 48 5 30 31 5 30 31 9 36 37 9 36 37 39 40 41 39 40 41 5 11 25 5 11 25 1 16 1 16 8 9 24 8 9 24 8 9 24 4 11 25 4 11 25 4 11 25 3 30 31 3 30 31 3 30 31 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 12 32 33 12 32 33 12 32 33 11 34 35 11 34 35 11 34 35 3 36 37 3 36 37 3 36 37 8 34 35 8 34 35 8 34 35 17 18 17 18 2 19 2 19 20 42 20 42 21 43 21 43 21 44 21 44 20 45 20 45 19 45 19 45 -89.996 89.9348 58.4038 -63.7757 177.456 61.1972 -60.6568 -177.6663 -176.2311 61.915 -55.0945 -59.269 -178.8705 62.8681 178.0665 58.465 -59.7964 -61.1338 177.7235 59.9594 61.6018 -59.541 -177.305 -150.0295 86.684 -29.9176 36.1066 -87.1798 156.2185 -0.0145 178.6713 173.6931 -7.6211 51.5846 -74.1078 169.0612 177.9171 52.2248 -64.6062 -66.3998 167.9079 51.0769 -174.5429 -52.5765 66.5484 61.7201 -176.3134 -57.1886 -56.4605 65.506 -175.3692 -57.2306 65.3458 -178.8449 68.0794 -169.3442 -53.5349 -173.3993 -50.8229 64.9864 -52.4035 -175.4342 68.2944 72.7425 -50.2882 -166.5596 -170.2966 66.6727 -49.5986 -52.3738 -173.2974 69.3557 -178.0645 61.012 -56.3349 64.9295 -55.994 -173.341 178.2109 56.4844 -59.8237 54.5347 -67.1918 176.5001 -65.5085 172.765 56.4569 53.6518 174.7729 -68.4111 177.0221 -61.8568 54.9593 -67.0502 54.0709 170.887 55.3874 175.9976 -67.5451 176.6253 -62.7646 53.6927 -67.5512 53.0589 169.5162 -54.8 -175.8945 67.5854 67.1616 -53.9329 -170.453 -177.31 61.5955 -54.9247 -31.3718 148.6796 149.9372 -30.0114 -0.0192 -179.9497 179.9282 -0.0023 179.9413 -1.9244 -0.007 178.1273 -179.9214 0.1195 0.0106 -179.9485 0.008 179.5746 -178.2151 1.3515 -0.0096 -179.8996 179.9498 0.0599 0.0003 179.8902 -179.5665 0.3234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 85618 LenC2= 14913 LenP2D= 46668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.17D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00266 0.00511 0.00563 0.00620 0.00694 0.00853 0.00992 0.01020 0.01329 0.01352 0.01517 0.01667 0.01835 0.02000 0.02129 0.02161 0.02166 0.02182 0.02191 0.02203 0.02313 0.02559 0.02699 0.03277 0.03497 0.03838 0.03928 0.04166 0.04231 0.04347 0.04475 0.04568 0.04688 0.04854 0.04878 0.05228 0.05298 0.05442 0.05594 0.05847 0.05869 0.05969 0.06459 0.07071 0.07095 0.07328 0.07515 0.08073 0.08101 0.08213 0.08296 0.08408 0.09042 0.09086 0.09268 0.09527 0.09792 0.10782 0.11678 0.12313 0.13948 0.14498 0.15170 0.15242 0.15822 0.15906 0.15994 0.15998 0.16001 0.16007 0.16023 0.16079 0.16217 0.16450 0.16585 0.17716 0.18687 0.19765 0.21945 0.22011 0.22756 0.23255 0.24011 0.24676 0.25087 0.26276 0.26708 0.27013 0.27318 0.27703 0.27905 0.28942 0.29251 0.29455 0.29763 0.33272 0.33696 0.33720 0.33800 0.33859 0.33892 0.33948 0.33995 0.34018 0.34027 0.34051 0.34058 0.34097 0.34104 0.34115 0.34151 0.34161 0.34193 0.34209 0.34352 0.34682 0.34867 0.35109 0.35252 0.35276 0.35301 0.35561 0.36143 0.36636 0.37240 0.38847 0.41607 0.42937 0.44634 0.45148 0.46581 0.46876 0.46985 0.49761 0.50824 0.83002 0.90868 RFO step: Lambda=-1.19183161D-08. 1 2 3 0.00138078 0.00000122 0.00000000 0.00000062 0.00000005 0.00000005 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 2.40775 2.63938 2.77818 2.79367 2.79640 2.78574 2.79628 2.61813 1.93318 2.95085 2.93491 2.92559 2.10657 2.92943 2.93116 2.10199 2.93287 2.08800 2.92254 2.09424 2.09767 2.91168 2.09367 2.08848 2.12512 2.09111 2.91839 2.09917 2.08964 2.09172 2.09302 2.09046 2.12531 2.11748 2.08753 2.08796 2.85538 2.70214 2.69652 2.68803 2.65755 2.07240 2.65343 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-0.00009 -0.00005 -0.00005 -0.00007 0.00002 0.00005 0.00000 0.00010 0.00012 0.00007 0.00014 0.00017 0.00012 -0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00008 0.00008 0.00011 0.00008 0.00008 0.00011 0.00006 0.00007 0.00010 -0.00007 -0.00010 -0.00008 -0.00009 -0.00012 -0.00010 -0.00004 -0.00008 -0.00005 -0.00121 -0.00088 -0.00106 -0.00073 0.00046 0.00058 0.00015 0.00027 -0.00039 -0.00026 -0.00007 0.00006 -0.00016 -0.00011 -0.00026 -0.00021 -0.00014 -0.00010 -0.00026 -0.00022 0.00004 0.00004 -0.00001 -0.00002 0.00015 0.00016 0.00011 0.00012 2.40772 2.63939 2.77813 2.79373 2.79644 2.78576 2.79629 2.61813 1.93319 2.95082 2.93488 2.92561 2.10657 2.92944 2.93118 2.10199 2.93286 2.08801 2.92254 2.09424 2.09767 2.91166 2.09366 2.08848 2.12511 2.09112 2.91841 2.09916 2.08963 2.09172 2.09302 2.09046 2.12530 2.11747 2.08753 2.08797 2.85547 2.70207 2.69654 2.68807 2.65753 2.07239 2.65342 2.06791 2.67770 2.06867 2.07024 2.08180 2.09310 2.08047 2.13415 1.94341 1.96332 1.97022 2.14150 2.06704 2.06540 1.95278 1.91538 1.87313 1.96525 1.87541 1.87758 1.94876 1.93517 1.85951 1.96415 1.88681 1.86360 1.91907 1.91777 1.85407 1.94967 1.91168 1.90911 1.95956 1.91099 1.90349 1.92651 1.89661 1.86402 1.94373 1.90793 1.93323 1.91113 1.89327 1.87310 1.94848 1.94127 1.88715 1.89225 1.92139 1.87190 1.95416 1.89657 1.89441 1.90815 1.93344 1.87508 1.93111 1.91946 1.92427 1.91771 1.91180 1.85816 1.92682 1.89291 1.94000 1.92297 1.90833 1.87206 1.97926 1.91363 1.91516 1.88393 1.88557 1.88365 2.12984 2.15393 1.99841 2.18082 2.04019 2.05698 2.23369 1.96122 2.08805 2.13517 2.06191 2.08483 2.11489 2.04777 2.12040 2.07697 2.09986 2.10616 2.09392 2.08784 2.10141 1.93314 1.93649 1.82340 1.91033 1.94365 1.91573 -0.25228 2.86615 1.34495 -0.78039 -2.84362 1.06628 -1.04989 -3.10083 -2.98533 1.18169 -0.86925 -1.05386 3.12094 1.06700 3.00148 0.89309 -1.16085 -1.09727 3.07891 1.01293 1.12009 -0.98692 -3.05290 -2.67310 1.45726 -0.60605 0.61671 -1.53611 2.68376 0.00487 3.09979 2.99837 -0.18989 0.90797 -1.29737 2.96438 3.10265 0.89731 -1.12413 -1.14517 2.93267 0.91124 -3.05032 -0.91629 1.20167 1.06583 -3.08332 -0.96537 -0.99854 1.13549 -3.02973 -0.97538 1.16900 -3.07146 1.21215 -2.92665 -0.88392 -3.00795 -0.86356 1.17917 -0.93979 -3.08604 1.16327 1.24961 -0.89664 -2.93051 -2.97974 1.15720 -0.87668 -0.91293 -3.02702 1.19572 -3.10971 1.05939 -1.00105 1.10596 -1.00813 -3.06856 3.09099 0.98156 -1.05248 0.95621 -1.15322 3.09592 -1.16324 3.01052 0.97648 0.96912 3.09092 -1.14846 3.10659 -1.05479 0.98901 -1.13793 0.98388 3.02768 0.97998 3.07033 -1.15954 3.09220 -1.10064 0.95268 -1.15194 0.93841 2.99173 -0.97416 -3.09700 1.15077 1.12854 -0.99430 -3.02972 -3.09152 1.06882 -0.96659 -0.83945 2.18998 2.34954 -0.90422 -0.16768 2.99855 3.08707 -0.02989 -3.01674 0.07023 0.02090 3.10787 -3.10344 0.02132 0.01715 -3.14128 0.00176 3.12237 -3.08452 0.03609 0.00608 3.14115 -3.11797 0.01709 -0.01548 3.13269 -3.13602 0.01215 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.008300 0.001381 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.034665e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 18 18 19 19 20 20 21 22 22 22 15 17 22 10 13 14 7 15 38 6 7 10 23 8 9 24 11 25 12 26 27 13 28 29 30 31 12 32 33 34 35 36 37 39 40 41 16 17 18 19 20 42 21 43 21 44 45 46 47 48 1.2741 1.3967 1.4701 1.4783 1.4798 1.4742 1.4797 1.3855 1.023 1.5615 1.5531 1.5482 1.1147 1.5502 1.5511 1.1123 1.552 1.1049 1.5465 1.1082 1.11 1.5408 1.1079 1.1052 1.1246 1.1066 1.5443 1.1108 1.1058 1.1069 1.1076 1.1062 1.1247 1.1205 1.1047 1.1049 1.511 1.4299 1.4269 1.4224 1.4063 1.0967 1.4041 1.0943 1.417 1.0947 1.0955 1.1016 1.1076 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 10 10 13 7 7 15 6 6 6 7 7 10 5 5 5 8 8 9 4 4 4 5 5 11 6 6 6 12 12 26 6 6 6 13 13 28 3 3 3 5 5 30 7 7 7 12 12 32 8 8 8 11 11 34 3 3 3 9 9 36 3 3 3 39 39 40 1 1 4 15 15 17 2 2 16 16 16 20 17 17 21 18 18 21 19 19 20 2 2 2 46 46 47 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 22 22 22 22 13 14 14 15 38 38 7 10 23 10 23 23 8 9 24 9 24 24 5 11 25 11 25 25 12 26 27 26 27 27 13 28 29 28 29 29 5 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 9 36 37 36 37 37 39 40 41 40 41 41 4 16 16 17 18 18 16 19 19 20 42 42 21 43 43 21 44 44 20 45 45 46 47 48 47 48 48 122.2735 111.3519 112.495 112.8893 122.6983 118.4315 118.3406 111.8848 109.7424 107.3208 112.5996 107.454 107.5803 111.6545 110.8758 106.5428 112.5378 108.1059 106.7785 109.9603 109.8746 106.2264 111.7087 109.5316 109.3865 112.2745 109.4912 109.0619 110.38 108.6691 106.8007 111.3686 109.3161 110.7639 109.4991 108.4779 107.3211 111.6382 111.2279 108.1255 108.4188 110.0876 107.251 111.9678 108.6647 108.5412 109.3294 110.7775 107.432 110.6438 109.9761 110.2527 109.8761 109.5388 106.4654 110.3991 108.4558 111.1557 110.1769 109.3386 107.2606 113.4042 109.6431 109.7304 107.9404 108.0352 107.9256 122.0293 123.4033 114.5101 124.9387 116.9081 117.8534 127.9756 112.3728 119.6387 122.3365 118.142 119.4481 121.1736 117.3286 121.4905 119.0023 120.3129 120.6737 119.9724 119.6249 120.4016 110.7567 110.953 104.472 109.453 111.3663 109.7658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 22 22 17 17 17 13 13 13 14 14 14 10 10 10 14 14 14 10 10 10 13 13 13 15 15 15 38 38 38 7 7 38 38 7 7 7 10 10 10 23 23 23 6 6 6 10 10 10 23 23 23 6 6 6 7 7 7 23 23 23 5 5 5 9 9 9 24 24 24 5 5 5 8 8 8 24 24 24 4 4 4 5 5 5 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 32 32 32 33 33 33 1 1 4 4 15 15 18 18 15 15 17 17 2 2 16 16 16 16 42 42 17 17 43 43 18 18 44 2 2 2 2 2 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 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 17 17 22 22 22 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 16 19 46 47 48 5 30 31 5 30 31 9 36 37 9 36 37 39 40 41 39 40 41 5 11 25 5 11 25 1 16 1 16 8 9 24 8 9 24 8 9 24 4 11 25 4 11 25 4 11 25 3 30 31 3 30 31 3 30 31 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 12 32 33 12 32 33 12 32 33 11 34 35 11 34 35 11 34 35 3 36 37 3 36 37 3 36 37 8 34 35 8 34 35 8 34 35 17 18 17 18 2 19 2 19 20 42 20 42 21 43 21 43 21 44 21 44 20 45 20 45 19 45 19 -14.5323 164.1472 77.1488 -44.6203 -162.8378 61.0943 -60.154 -177.6643 -171.0339 67.7177 -49.7926 -60.3788 178.82 61.1381 171.9623 51.1611 -66.5208 -62.873 176.4051 58.033 64.1832 -56.5387 -174.9108 -153.0894 83.5614 -34.6554 35.4035 -87.9457 153.8376 0.2725 177.607 171.7869 -10.8787 52.0259 -74.3294 169.8488 177.7693 51.414 -64.4078 -65.6106 168.0341 52.2122 -174.7652 -52.4963 68.8575 61.0748 -176.6564 -55.3025 -57.2085 65.0604 -173.5858 -55.8883 66.9773 -175.9834 69.4459 -167.6885 -50.6492 -172.345 -49.4795 67.5599 -53.8519 -176.8209 66.6467 71.5893 -51.3797 -167.9121 -170.7321 66.299 -50.2334 -52.3057 -173.4339 68.5127 -178.1695 60.7024 -57.351 63.3698 -57.7584 -175.8117 177.0992 56.2364 -60.3027 54.7811 -66.0816 177.3792 -66.6567 172.4805 55.9414 55.528 177.0967 -65.8012 177.9951 -60.4362 56.6659 -65.1976 56.3712 173.4732 56.1442 175.9123 -66.4432 177.1655 -63.0664 54.578 -66.0051 53.763 171.4075 -55.8115 -177.4392 65.9387 64.6654 -56.9623 -173.5844 -177.1289 61.2434 -55.3787 -48.0275 125.527 134.6795 -51.766 -9.6338 171.7712 176.8673 -1.7278 -172.8241 4.0389 1.2015 178.0645 -177.8051 1.2276 0.9972 -179.97 0.1085 178.9042 -176.7149 2.0808 0.3461 179.9726 -178.6462 0.9803 -0.8958 179.4806 -179.687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2047999999998 AuxInfo=1/0/N:14,22,20,21,12,8,18,11,19,9,13,10,6,16,5,7,17,15,4,3,1,2/CRV:3.3,4.3,7.3,9.3,14.3,17.3,18.3,21.1/rA:48O1ONNCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s3s5;s7;s8s11;s3s9;s3;s1s4;s15;s2s16;s16;s17;s18;s19s20;s2;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s14;s14;s14;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.694953 0.000000 4.691651 7.203606 0.000000 2.306648 4.148873 3.778359 0.000000 4.270142 6.559953 2.500970 2.485470 0.000000 5.288182 7.724167 2.931182 3.849372 1.546874 0.000000 2.853829 5.165891 3.133563 1.448464 1.551399 2.565788 0.000000 5.582729 7.832641 4.346496 4.290326 2.551648 1.533023 2.968852 0.000000 5.388264 8.025307 2.473799 4.507266 2.541087 1.538394 3.185378 2.544658 0.000000 4.649987 6.950497 1.469536 3.057380 1.545792 2.516207 2.591319 3.896109 2.893105 0.000000 3.435421 5.389169 4.488981 2.427556 2.546563 2.966737 1.534967 2.515849 3.766594 3.940313 0.000000 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6.910619 4.478265 5.822016 8.304920 8.201673 3.006087 3.078352 2.510963 4.483260 3.719737 5.258300 4.940670 0.000000 4.824120 6.766054 3.437598 2.680986 1.114749 2.171984 2.166408 2.832046 3.497733 2.163790 2.824175 3.400769 3.904517 4.612533 4.064158 4.932533 6.164011 4.976388 7.187504 6.194879 7.208451 6.257136 0.000000 6.301738 8.811701 3.316604 4.628509 2.159801 1.112327 3.503816 2.170737 2.153907 2.771945 3.948110 3.509029 2.783098 4.564191 5.896422 7.006286 8.290571 7.043236 9.387858 8.300919 9.399558 8.139830 2.400735 0.000000 2.533549 5.577682 2.777914 2.079467 2.186405 2.892783 1.104921 3.431296 2.947933 2.787508 2.183582 2.861307 3.404303 3.984846 2.624099 4.069064 5.226432 4.613999 6.498727 6.016014 6.833699 4.935804 3.083755 3.902756 0.000000 6.514044 8.985705 4.957965 5.396869 3.529364 2.185788 4.000681 1.108224 2.756480 4.723396 3.507687 2.194010 4.212124 6.384053 6.456759 7.793840 8.854547 8.266411 10.141885 9.623570 10.488342 7.957082 3.838180 2.540547 4.266837 0.000000 6.074122 8.071660 5.019099 4.511461 2.862637 2.181569 3.398223 1.110042 3.518384 4.276883 2.811402 2.173257 4.726655 6.434972 5.714725 6.860671 7.878772 7.285431 9.085245 8.566609 9.394390 7.126349 2.668575 2.428956 4.100890 1.780871 0.000000 6.465569 9.489839 3.434443 5.599016 3.517619 2.184103 4.211118 2.826133 1.107920 3.908601 4.561345 3.633444 2.177416 4.626915 6.535035 7.889572 9.132327 8.120605 10.354024 9.467999 10.507953 8.687660 4.319459 2.459873 3.970500 2.549834 3.764203 0.000000 4.786213 7.923810 2.762786 4.321031 2.887702 2.200636 2.960415 2.821041 1.105176 3.371752 3.446285 2.873765 2.162139 4.074759 5.028136 6.452792 7.630474 6.842804 8.893651 8.223763 9.156762 7.138178 3.915076 3.085936 2.405298 3.050286 3.870901 1.782694 0.000000 5.762688 8.111105 2.157330 3.940276 2.182114 2.825143 3.526348 4.258162 3.334875 1.124567 4.745107 5.074334 2.727202 2.805605 5.092330 5.825018 7.233031 5.391245 8.073118 6.474985 7.756630 7.866816 2.410961 2.587932 3.851746 4.945346 4.445039 4.122160 4.053024 0.000000 4.291753 6.516999 2.104248 2.611981 2.190450 3.509693 2.760821 4.751658 3.928861 1.106570 4.237394 5.036396 3.387925 2.609138 3.531118 4.132988 5.559138 3.672535 6.373584 4.821953 6.077928 6.445424 2.548738 3.790216 3.008953 5.645368 5.000516 4.961169 4.201180 1.796449 0.000000 4.037790 5.501060 5.129022 2.688312 2.849296 3.395754 2.178567 2.816590 4.521365 4.289435 1.110831 2.180507 5.496383 6.450583 3.607630 4.659815 5.455345 5.405778 6.711263 6.663856 7.236531 4.535294 2.649579 4.136329 3.088875 3.829347 2.630240 5.236223 4.361978 4.917670 4.484611 0.000000 2.875533 4.786219 5.141276 2.717027 3.513484 3.999505 2.173237 3.508816 4.575031 4.745375 1.105789 2.195305 5.547027 6.411316 3.021561 4.329332 4.986283 5.371059 6.383253 6.682657 7.113106 3.633855 3.821137 5.004752 2.473107 4.360033 3.825708 5.330739 3.993880 5.642847 4.878745 1.786805 0.000000 5.286347 7.249759 5.847239 4.659678 4.013379 3.525958 3.522086 2.187841 4.192864 5.488654 2.184624 1.106892 5.619539 7.306365 5.389441 6.711730 7.456385 7.564668 8.820445 8.902752 9.465049 6.009448 4.222985 4.334466 3.864963 2.536528 2.484930 4.450557 3.858267 6.077649 6.059817 2.495829 2.542965 0.000000 4.505900 7.149167 4.584933 4.213099 3.428471 2.872895 2.857078 2.191899 2.926591 4.628100 2.180793 1.107578 4.294879 5.997915 4.833536 6.309365 7.213371 7.081963 8.597056 8.480028 9.155447 6.040433 4.089639 3.896478 2.708453 2.517112 3.095074 3.298509 2.277529 5.366295 5.265609 3.093931 2.500916 1.773953 0.000000 6.095073 9.298712 2.109491 5.538423 3.958561 3.513472 4.538807 4.754606 2.184851 3.390348 5.550619 5.221793 1.106224 2.633287 6.204529 7.384847 8.707647 7.345379 9.768364 8.575775 9.716411 8.820107 4.960415 3.799893 3.939662 4.886792 5.642580 2.537814 2.460678 3.725892 4.200663 6.344602 6.147671 6.245326 4.736925 0.000000 6.680181 9.617559 2.157759 5.479331 3.379659 2.851289 4.516443 4.285555 2.187828 2.734450 5.521659 5.209972 1.124664 2.802929 6.460258 7.523161 8.917202 7.313258 9.914468 8.499051 9.738132 9.164058 4.105717 2.618508 4.341598 4.457956 4.911176 2.478795 3.089991 2.534901 3.723864 6.047643 6.365556 6.214743 5.083211 1.796360 0.000000 3.223189 4.504666 4.173138 1.022994 2.652221 4.144802 2.162760 4.626261 5.050054 3.108023 3.011241 4.379014 5.230321 5.010497 2.076447 2.551325 3.756343 2.746091 4.748282 3.998914 4.853637 4.317600 2.440098 4.700439 2.970878 5.723545 4.575694 6.075459 5.012349 3.811752 2.570650 2.847661 3.396380 5.115411 4.913082 6.079629 5.739612 0.000000 6.477257 9.134415 2.177369 5.421985 4.266949 4.698375 5.124692 6.237282 4.262615 2.795837 6.562445 6.834734 2.814069 1.120520 6.103938 6.744928 8.148814 6.118675 8.851596 7.033037 8.372486 9.094406 4.892436 4.633714 4.876328 6.732932 6.741742 4.941134 4.759981 2.683800 3.014171 7.042947 7.228474 7.929613 6.725812 3.061032 2.692918 5.570173 0.000000 5.817615 8.769150 2.118553 5.415341 4.612256 4.943571 5.015195 6.351139 4.068819 3.405574 6.411577 6.626512 2.690429 1.104674 5.796234 6.605625 7.929034 6.232623 8.736482 7.238004 8.440789 8.668463 5.511525 5.221524 4.396552 6.788426 7.083688 4.761569 4.179653 3.809158 3.620276 7.130773 6.869176 7.723471 6.246201 2.383497 3.149730 5.869076 1.799563 0.000000 5.062251 7.605580 2.119828 4.365309 4.078030 4.942015 4.417889 6.345569 4.590400 2.695291 5.956017 6.553432 3.410908 1.104902 4.725733 5.245257 6.595631 4.638854 7.263876 5.557866 6.828261 7.705046 4.762411 5.224671 4.054614 7.030728 6.872860 5.513724 4.723852 3.175207 2.371215 6.491036 6.403092 7.647913 6.409645 3.633996 3.814504 4.631478 1.800830 1.786741 0.000000 3.691761 4.693639 4.417409 2.686168 4.255586 5.782034 3.916383 6.666478 6.254945 3.739534 5.158556 6.458033 5.842349 4.512225 2.656618 2.171406 3.435268 1.096666 3.896326 2.167221 3.426496 5.180188 4.325062 6.241591 4.159122 7.697288 6.788247 7.350874 6.193979 4.392269 2.675689 5.244542 5.340163 7.320691 6.717756 6.465266 6.338095 2.463263 5.056088 5.308046 3.657968 0.000000 5.219567 2.477249 8.930448 5.771890 8.215243 9.643989 7.152121 9.898765 10.210353 8.344503 7.532257 9.049564 10.235810 9.200601 4.756465 3.439960 2.156395 3.894233 1.094293 3.445219 2.185021 3.922461 8.134026 10.349256 7.376612 10.958967 9.891971 11.278380 9.778725 9.132229 7.442216 7.422336 7.018942 9.463675 9.326837 10.754969 10.947692 5.700045 9.928590 9.756418 8.320891 4.990174 0.000000 5.639039 5.327864 6.734290 4.995781 6.657193 8.200633 6.349164 9.057801 8.720318 6.056916 7.448361 8.838615 8.188943 6.505529 4.675684 3.469116 3.943007 2.174878 3.438357 1.094694 2.188333 6.337103 6.539826 8.553765 6.619275 10.112427 9.053346 9.807456 8.683688 6.491772 4.953750 7.368911 7.517447 9.621614 9.151106 8.763428 8.578219 4.581667 6.864452 7.246165 5.498308 2.498246 4.359022 0.000000 6.214912 4.508228 8.707293 6.183640 8.333644 9.877932 7.650429 10.458601 10.444242 8.057186 8.419311 9.932254 10.139969 8.646522 5.452912 3.952221 3.449512 3.430659 2.166232 2.186119 1.095524 5.864753 8.185222 10.386347 7.912998 11.546236 10.415301 11.546377 10.218384 8.643045 6.999219 8.276105 8.193507 10.536637 10.249313 10.682838 10.675432 5.872426 9.165410 9.287462 7.640547 4.338606 2.517412 2.529855 0.000000 2.227555 2.126711 6.865344 3.775390 5.899603 6.845324 4.381875 6.685708 7.188471 6.598490 4.180809 5.407938 7.726268 7.687164 2.750065 3.217064 2.950879 4.634343 4.256983 5.559727 5.396246 1.101638 6.175761 7.835684 4.343410 7.562550 6.960691 8.092675 6.455661 7.628841 6.215819 4.506161 3.239204 5.667333 5.437219 8.135807 8.662080 4.402277 8.650819 8.039468 7.249123 5.195236 4.560649 6.612346 6.369308 0.000000 3.012654 2.133727 6.951404 3.318680 5.444139 6.496593 4.112680 6.232024 7.216176 6.309387 3.730119 5.134772 7.826965 7.874708 2.757171 2.969616 2.747413 4.292685 3.994370 5.179395 5.051946 1.107626 5.393110 7.353208 4.526101 7.206661 6.220961 8.124524 6.701411 7.191968 5.899024 3.594787 3.032726 5.304416 5.528013 8.454075 8.607080 3.572028 8.691794 8.444763 7.443978 4.874606 4.354411 6.208377 6.017982 1.803657 0.000000 3.941193 2.045077 8.420868 4.962314 7.118115 8.081256 5.686304 7.720145 8.645219 7.945263 5.207849 6.445794 9.280916 9.277262 4.101374 4.116344 3.337952 5.493251 4.330284 6.147252 5.651134 1.100928 7.157715 9.005368 5.887786 8.608427 7.782102 9.515672 7.984398 8.887928 7.514893 5.195600 4.292979 6.464574 6.673062 9.785856 10.147446 5.311406 10.175913 9.723137 8.798491 6.241040 4.270835 7.235295 6.474321 1.819170 1.806553 0.000000 0.4763208 0.1606366 0.1316947 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= 265 266 266 267 267 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 17020 NPrTT= 85618 LenC2= 14930 LenP2D= 46716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.91D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 265 266 266 266 266 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -959.703906007481 -959.849093966079 -0.145187958597 -959.944165841547 -0.095071875468 -958.798284144216 1.145881697331 -960.039648592716 -1.241364448500 -960.138737788122 -0.099089195406 -960.158063886981 -0.019326098859 -960.159019695275 -0.000955808294 -960.159212069210 -0.000192373935 -960.159224769289 -0.000012700079 -960.159673337849 -0.000448568560 -960.159673381559 -0.000000043710 -960.159674184962 -0.000000803403 -960.159674809023 -0.000000624062 -960.159674966844 -0.000000157821 -960.159674971625 -0.000000004781 -960.159674972152 -0.000000000527 -960.159674972261 -0.000000000109 -960.159674972241 0.000000000020 -960.159674972 19 9.566749408618e+02 -5.995437681772e+03 2.199361794990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.36073060e-01 -2.00960202e-01 -1.93056997e+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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016382307 0.023131792 0.049146182 0.006349556 0.003550571 0.031826847 0.003292110 0.000312552 0.003527858 0.016585551 -0.010504453 0.001427375 -0.000194533 -0.004662469 0.004897990 -0.000832936 0.004084154 0.003339547 -0.008450376 0.005268346 0.004078484 -0.002015529 0.000820032 -0.003372887 0.000987480 -0.001321461 -0.000782205 0.008946060 0.011207376 0.002762827 0.000640952 0.006343194 -0.000112864 -0.001446882 0.004128102 0.001179466 0.002434844 0.011134651 0.007382441 0.008656857 0.000947894 0.008364026 -0.018857075 -0.010155514 -0.032252836 -0.024033506 0.001082924 -0.009987091 0.014500242 -0.003529089 -0.004603571 0.007536985 -0.015674957 -0.011447396 0.013698014 -0.001042645 -0.000402315 -0.001383902 -0.011250486 -0.009406120 0.009625072 -0.003663695 -0.002156423 -0.000547741 0.013228981 -0.002689056 0.002084146 0.001297750 -0.009098113 -0.003478462 -0.005768239 -0.004807048 0.000033593 -0.002858915 0.005446098 -0.007790274 0.001335735 0.001279779 0.001266597 0.001320601 -0.008013710 -0.006986028 0.002152808 -0.000283587 0.004170388 0.002243611 0.003698945 -0.009829826 -0.005685736 -0.011251805 0.006154982 -0.003605176 0.002830073 0.001657147 -0.000997599 -0.008414567 0.005643854 -0.000408182 0.004273658 -0.000412217 0.007297710 -0.000978390 -0.001313050 0.000250838 0.007589893 0.000267347 -0.004117388 0.006097115 -0.010394218 -0.007646265 -0.009800238 0.003312176 -0.000715311 -0.005476292 -0.008618209 -0.009880773 -0.008031310 -0.003159684 0.000325694 0.005462171 0.005809968 -0.001263001 -0.001874762 -0.007070950 -0.000487005 0.000997324 0.003236969 0.004120253 0.003922277 0.000178710 -0.005118317 -0.004068271 0.005876264 -0.002507979 -0.001684224 -0.006581816 0.003087675 -0.006477502 0.007604791 0.003326368 -0.007435250 -0.000771134 0.000865044 0.005377457 0.049146182 0.008794105 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -960.185577770212 -960.185627193253 -0.000049423041 -960.186084003821 -0.000456810568 -960.186084588395 -0.000000584574 -960.186084837215 -0.000000248820 -960.186085531425 -0.000000694210 -960.186085679562 -0.000000148136 -960.186085685746 -0.000000006184 -960.186085686286 -0.000000000541 -960.186085686355 -0.000000000069 -960.186085686401 -0.000000000046 -960.186085686 11 9.552884950239e+02 -5.967953388645e+03 2.186270994463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.786182 -18.725021 -14.020524 -13.986561 -9.996347 -9.969983 -9.934182 -9.929929 -9.919245 -9.918531 -9.915994 -9.912186 -9.909168 -9.908714 -9.907521 -9.903851 -9.903108 -9.902055 -9.892312 -9.891279 -9.890056 -9.889909 -0.961037 -0.936902 -0.845748 -0.836369 -0.777028 -0.755155 -0.702924 -0.692665 -0.685496 -0.683387 -0.654486 -0.626558 -0.620919 -0.580384 -0.567069 -0.554068 -0.549803 -0.536043 -0.522288 -0.513275 -0.491642 -0.467711 -0.446247 -0.437274 -0.431035 -0.426329 -0.418151 -0.412291 -0.409326 -0.399186 -0.393661 -0.386275 -0.381641 -0.379834 -0.371849 -0.366941 -0.358533 -0.351389 -0.347235 -0.344009 -0.337732 -0.329808 -0.323942 -0.323015 -0.319192 -0.314734 -0.304650 -0.300853 -0.294907 -0.287937 -0.278393 -0.267971 -0.264475 -0.261332 -0.258401 -0.228906 -0.211395 -0.197319 -0.188008 -0.161372 -0.053818 -0.033230 -0.002314 0.048889 0.054088 0.067829 0.077431 0.084538 0.087340 0.099121 0.102103 0.104951 0.108906 0.116513 0.119087 0.128021 0.129235 0.135713 0.137713 0.139139 0.144345 0.146921 0.153359 0.155016 0.162107 0.163329 0.169933 0.171552 0.176006 0.179298 0.184085 0.186450 0.192844 0.196671 0.201049 0.206060 0.210177 0.212575 0.214793 0.216909 0.220278 0.225019 0.228376 0.232985 0.244762 0.250537 0.255448 0.257060 0.260342 0.266064 0.270257 0.279456 0.285145 0.287827 0.296768 0.304068 0.309493 0.310334 0.318174 0.325323 0.332379 0.337586 0.345191 0.351748 0.353134 0.360053 0.363705 0.370013 0.371384 0.376200 0.385195 0.390317 0.393439 0.396071 0.405125 0.406659 0.416836 0.421008 0.430456 0.431175 0.436014 0.439584 0.449074 0.452895 0.470313 0.477819 0.485486 0.491759 0.500985 0.507106 0.507950 0.516341 0.521083 0.522822 0.544292 0.552933 0.576437 0.594969 0.606673 0.611888 0.616792 0.630018 0.641989 0.650928 0.663462 0.684480 0.699630 0.717086 0.733306 0.760757 0.785065 0.797019 0.799221 0.827377 0.836835 0.842017 0.854677 0.860976 0.873757 0.888633 0.891311 0.908426 0.924251 0.928987 0.931594 0.959127 0.963860 0.982205 0.985696 0.999587 1.012172 1.022129 1.032607 1.045526 1.052715 1.070797 1.074565 1.083985 1.086783 1.096263 1.109892 1.120551 1.128448 1.141747 1.148003 1.156876 1.170148 1.176987 1.189200 1.193670 1.211356 1.212897 1.228850 1.234322 1.255510 1.272269 1.287277 1.319931 1.373256 1.425479 1.435142 1.473313 1.479874 1.524153 1.551563 1.603355 1.749114 1.786589 22.311588 22.467117 22.507947 22.541558 22.548470 22.573843 22.582925 22.591526 22.603664 22.627873 22.653292 22.666226 22.680118 22.685594 22.691365 22.696160 22.715150 22.779966 31.527595 31.542066 41.561150 41.592786 29.116426 29.117254 22.044761 22.049294 15.956355 15.956458 15.957979 15.958638 15.953530 15.957495 15.958277 15.954804 15.956014 15.957469 15.957220 15.958562 15.955726 15.954177 15.957778 15.958043 15.956968 15.956839 2.533131 2.451608 1.827838 1.941212 1.541163 1.411539 1.497266 1.434177 1.651299 1.594558 1.510173 1.619378 1.539109 1.556397 1.483482 1.430115 1.441228 1.466417 1.536972 1.346392 1.327841 1.331595 1.519055 1.294923 1.145627 1.282204 1.111489 1.264683 1.053215 1.204570 1.252457 1.213367 1.142216 1.230379 1.320502 1.175963 1.222569 1.254524 1.694923 1.468158 1.192057 1.193425 1.319660 1.451332 1.397193 1.471473 1.308271 1.100662 1.406664 1.269884 1.613270 1.612926 1.486049 1.494932 1.465216 1.270258 1.968417 2.166459 1.926074 1.656248 1.705266 1.559213 1.938687 1.939661 1.216656 1.128784 1.314424 1.055995 1.230979 1.645405 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6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 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 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13251 0.85919 0.96923 0.87647 1.28902 1.05215 1.03800 0.44673 0.36422 0.24858 1.13230 0.85941 0.94283 0.89542 1.17192 0.98440 1.27945 0.36602 0.18224 0.45447 1.15938 0.83092 0.83169 0.73410 0.99404 0.98842 1.03336 0.13899 0.15685 0.18163 1.15919 0.83105 0.82290 0.74267 0.97334 1.14512 0.98438 0.13669 0.47054 0.14474 1.17433 0.81398 0.71799 0.62255 0.86675 0.86106 0.88823 0.07968 0.01104 0.13030 1.17434 0.81408 0.71864 0.59720 0.86181 0.86962 0.87796 0.05020 0.02581 0.05984 1.17434 0.81406 0.72879 0.57788 0.76350 0.87441 0.95489 -0.02478 0.00058 0.16359 1.17430 0.81419 0.72153 0.65542 0.89983 0.85965 0.89536 0.16369 0.07953 0.17954 1.17428 0.81417 0.72236 0.63496 0.91377 0.86532 0.88607 0.22390 0.08960 0.13766 1.17434 0.81410 0.72721 0.66795 0.92316 0.89024 0.81397 0.22559 0.10396 0.10088 1.17430 0.81415 0.72316 0.63350 0.88565 0.85830 0.91344 0.12876 0.10130 0.19484 1.17428 0.81425 0.72145 0.63252 0.85299 0.90307 0.90294 0.06246 0.17592 0.18242 1.17435 0.81418 0.73065 0.63490 0.80157 0.88573 0.93755 0.08500 0.09425 0.22832 1.17429 0.81431 0.73554 0.68321 0.94193 0.80263 0.93172 0.22332 0.09885 0.21110 1.17450 0.81395 0.78565 0.27580 0.88347 0.77404 0.83920 0.09014 0.14640 0.05891 1.17428 0.81391 0.74314 0.46104 0.88885 0.89630 0.83681 -0.10485 -0.05247 0.21673 1.17448 0.81382 0.77231 0.36168 0.95096 0.77477 0.79319 -0.00885 0.01658 0.16691 1.17441 0.81400 0.75324 0.54840 0.94139 0.88717 0.77651 0.18379 0.05001 0.22762 1.17436 0.81406 0.75107 0.54958 0.92337 0.90565 0.79478 0.16580 0.05745 0.22897 1.17438 0.81417 0.75058 0.52446 0.90508 0.91423 0.79737 -0.02552 0.16933 0.23927 1.17443 0.81415 0.75714 0.52296 0.93266 0.89609 0.77174 0.07053 0.04861 0.21875 1.17436 0.81429 0.74923 0.69691 0.85328 0.79929 0.98066 0.13440 0.12617 0.20434 0.51565 0.29396 0.51716 0.28813 0.51013 0.20225 0.51413 0.28893 0.51409 0.29211 0.51377 0.28855 0.51477 0.26203 0.51026 0.30408 0.51628 0.27572 0.51336 0.30621 0.51346 0.25376 0.51460 0.28340 0.51462 0.27063 0.51657 0.26819 0.51018 0.31940 0.49550 0.20230 0.50889 0.30696 0.51311 0.26111 0.51321 0.26066 0.51614 0.24309 0.51117 0.23623 0.51575 0.25514 0.51576 0.25401 0.50593 0.21169 0.51308 0.27686 0.51410 0.25948 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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.276069 -0.268449 -0.049386 -0.410625 -0.165919 -0.049493 -0.027274 -0.443042 -0.462094 -0.441411 -0.427402 -0.422307 -0.386506 -0.616890 0.157950 0.126264 0.184153 -0.356530 -0.365078 -0.263338 -0.207062 -0.532928 0.190396 0.194711 0.287622 0.196940 0.193804 0.197680 0.223194 0.185664 0.207998 0.180433 0.232772 0.201997 0.214747 0.215232 0.170415 0.302202 0.184150 0.225784 0.226130 0.240763 0.252601 0.229114 0.230230 0.282380 0.210057 0.226419 0.00000 -1.17446259e+00 -2.05951161e-01 -1.51839708e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9852 -0.5235 -3.8594 4.9072 -127.6729 -122.0048 -138.2007 -1.5199 -5.2352 0.2191 1.6199 7.2880 -8.9079 -1.5199 -5.2352 0.2191 14.9521 -2.8997 8.9467 23.7769 -25.1622 -5.5507 -10.7207 -5.2327 5.1162 10.5144 -7723.4161 -2462.2469 -662.6690 -80.3418 -80.8448 99.7451 29.5845 33.3158 -18.5710 -1687.1241 -1493.4025 -530.1380 30.2203 -20.7261 32.3818 0 -960.1860857 5.954E-9 1.318E-5 1.2043323,5.4184513,-6.6227836,-1.1299993,-3.8922063,0.1628899 C01 [X(C18H26N2O2)] -1.1744626 -0.2059512 -1.5183971 @ -0.000005082 -0.000017386 -0.000030412 0.000014168 -0.000015129 -0.000003977 0.000000348 0.000015394 0.000023637 -0.000005793 -0.000027349 -0.000001387 -0.000012497 0.000020329 -0.000001002 0.000022902 -0.000003104 -0.000015750 0.000010083 0.000011067 -0.000008347 0.000001566 0.000013396 -0.000008162 -0.000006312 0.000012393 -0.000006258 0.000005422 -0.000010309 -0.000018659 0.000011784 -0.000005112 -0.000001909 0.000003640 0.000009024 -0.000016134 -0.000021496 0.000017493 -0.000002735 -0.000016595 0.000002936 -0.000002597 -0.000004641 0.000029459 0.000049301 0.000044474 -0.000007806 0.000000444 -0.000042681 -0.000011438 0.000015598 -0.000013701 -0.000023241 0.000009410 0.000012489 -0.000030738 0.000005091 -0.000012858 -0.000009772 0.000012448 0.000000275 -0.000013778 0.000018888 -0.000008118 -0.000012999 -0.000001742 0.000006831 -0.000005313 -0.000003667 0.000002312 0.000007984 -0.000004012 -0.000003934 0.000004765 -0.000003934 0.000009816 0.000010174 -0.000015499 0.000012194 0.000004006 -0.000010640 0.000000870 0.000017701 -0.000009648 -0.000000594 0.000009839 -0.000006722 -0.000004084 0.000005464 0.000006049 -0.000003346 0.000006519 0.000005614 0.000008364 -0.000001126 -0.000007799 0.000006935 0.000001024 -0.000008382 0.000013342 0.000006237 -0.000012210 0.000006379 0.000010754 -0.000013356 -0.000008863 0.000017270 -0.000003081 -0.000003167 0.000013392 -0.000002161 0.000000978 -0.000005640 -0.000002625 -0.000012245 0.000011246 0.000005850 -0.000013285 0.000013104 0.000005502 -0.000012786 0.000005248 0.000008940 -0.000004471 -0.000002954 0.000007656 -0.000000851 -0.000020132 0.000008420 -0.000007386 -0.000017080 0.000020560 -0.000005154 -0.000021241 0.000016295 0.000007826 -0.000004177 -0.000000532 0.000017852 -0.000007621 0.000002216 0.000009091 -0.000002771 0.000001418 276.2047999999998 AuxInfo=1/0/N:14,22,20,21,12,8,18,11,19,9,13,10,6,16,5,7,17,15,4,3,1,2/CRV:3.3,4.3,7.3,9.3,14.3,17.3,18.3,21.1/rA:48O1ONNCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s3s5;s7;s8s11;s3s9;s3;s1s4;s15;s2s16;s16;s17;s18;s19s20;s2;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s14;s14;s14;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000042657 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:14,22,20,21,12,8,18,11,19,9,13,10,6,16,5,7,17,15,4,3,1,2/CRV:3.3,4.3,7.3,9.3,14.3,17.3,18.3,21.1/rA:48O1ONNCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s3s5;s7;s8s11;s3s9;s3;s1s4;s15;s2s16;s16;s17;s18;s19s20;s2;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s14;s14;s14;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30542.inp" -scrdir="/scratch/" chk=000042657-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 000042657 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000087 0.000020 0.038665 0.012524 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.121158e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1866.2077428081 272 632 272 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:14,22,20,21,12,8,18,11,19,9,13,10,6,16,5,7,17,15,4,3,1,2/CRV:3.3,4.3,7.3,9.3,14.3,17.3,18.3,21.1/rA:48O1ONNCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s3s5;s7;s8s11;s3s9;s3;s1s4;s15;s2s16;s16;s17;s18;s19s20;s2;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s14;s14;s14;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.328763 0.000000 4.752728 7.682955 0.000000 2.327079 4.271871 3.768545 0.000000 4.293743 6.720663 2.504037 2.484092 0.000000 5.331418 7.962615 2.941352 3.875415 1.561523 0.000000 2.865328 5.403218 3.130088 1.479727 1.553089 2.580383 0.000000 5.614992 7.986816 4.372103 4.335584 2.574476 1.550187 2.992491 0.000000 5.463589 8.487591 2.480579 4.547840 2.563293 1.551105 3.209692 2.579199 0.000000 4.671582 7.185757 1.478347 3.015555 1.548156 2.543296 2.580089 3.930895 2.923068 0.000000 3.413532 5.485440 4.503624 2.481895 2.569821 2.995746 1.552009 2.541830 3.804402 3.955586 0.000000 4.618242 6.930694 4.741703 3.860093 3.010377 2.571447 2.566512 1.546544 3.203666 4.433362 1.544346 0.000000 5.726939 8.793949 1.479790 4.797763 2.958172 2.553739 3.776783 3.942318 1.540792 2.443012 4.818385 4.567500 0.000000 5.483617 8.275460 1.474151 4.694283 3.824521 4.360860 4.392820 5.830777 3.810936 2.454841 5.858321 6.199624 2.461675 0.000000 1.274129 3.163776 4.528605 1.385455 3.759540 5.055960 2.514770 5.444355 5.475596 4.089201 3.271455 4.680123 5.650059 5.238876 0.000000 2.454854 2.540318 5.536249 2.437121 4.850541 6.290355 3.842826 6.737454 6.806694 4.954721 4.578163 6.062020 6.810788 5.979922 1.511004 0.000000 3.166522 1.396700 6.926169 3.671284 6.145179 7.534954 5.013792 7.805302 8.071524 6.366475 5.454413 6.962265 8.169035 7.361775 2.608166 1.429910 0.000000 3.534532 3.783620 5.346588 2.946891 4.966702 6.499691 4.354967 7.204558 7.018540 4.684965 5.381599 6.803508 6.745653 5.509755 2.504164 1.426940 2.446914 0.000000 4.492181 2.342336 7.900739 4.845149 7.251499 8.713824 6.264583 9.071961 9.272327 7.299659 6.792905 8.316336 9.231394 8.146634 3.884109 2.465703 1.422442 2.800398 0.000000 4.763218 4.233897 6.561971 4.323653 6.280728 7.830107 5.748227 8.552261 8.367355 5.891643 6.728403 8.175909 7.997996 6.527336 3.821133 2.482062 2.848363 1.406313 2.442820 0.000000 5.146092 3.660565 7.752376 5.111559 7.316004 8.848249 6.575473 9.405074 9.407177 7.107645 7.341471 8.850767 9.163519 7.793910 4.358410 2.856781 2.462250 2.432661 1.404136 1.416972 0.000000 2.931278 1.470148 7.382583 3.927847 6.173650 7.223360 4.744852 7.019335 7.764990 6.910619 4.478265 5.822016 8.304920 8.201673 3.006088 3.078352 2.510963 4.483261 3.719737 5.258300 4.940671 0.000000 4.824120 6.766054 3.437598 2.680986 1.114749 2.171984 2.166408 2.832047 3.497733 2.163790 2.824175 3.400769 3.904517 4.612533 4.064158 4.932533 6.164011 4.976388 7.187504 6.194880 7.208452 6.257136 0.000000 6.301738 8.811701 3.316604 4.628509 2.159801 1.112328 3.503817 2.170737 2.153907 2.771944 3.948110 3.509029 2.783098 4.564191 5.896422 7.006286 8.290571 7.043235 9.387858 8.300919 9.399558 8.139830 2.400735 0.000000 2.533549 5.577682 2.777913 2.079467 2.186405 2.892783 1.104921 3.431297 2.947933 2.787508 2.183582 2.861306 3.404303 3.984846 2.624099 4.069064 5.226432 4.613999 6.498728 6.016015 6.833700 4.935805 3.083755 3.902756 0.000000 6.514044 8.985705 4.957965 5.396869 3.529365 2.185788 4.000681 1.108223 2.756480 4.723396 3.507687 2.194011 4.212124 6.384054 6.456759 7.793840 8.854547 8.266411 10.141885 9.623571 10.488343 7.957082 3.838180 2.540547 4.266837 0.000000 6.074122 8.071659 5.019099 4.511461 2.862637 2.181569 3.398223 1.110041 3.518383 4.276882 2.811403 2.173258 4.726654 6.434972 5.714725 6.860671 7.878772 7.285431 9.085245 8.566609 9.394390 7.126349 2.668574 2.428956 4.100890 1.780871 0.000000 6.465569 9.489839 3.434443 5.599016 3.517619 2.184103 4.211119 2.826134 1.107920 3.908601 4.561345 3.633444 2.177416 4.626915 6.535035 7.889572 9.132328 8.120605 10.354025 9.468000 10.507953 8.687660 4.319459 2.459874 3.970500 2.549835 3.764204 0.000000 4.786213 7.923811 2.762786 4.321032 2.887702 2.200636 2.960415 2.821041 1.105175 3.371752 3.446285 2.873764 2.162139 4.074760 5.028137 6.452792 7.630475 6.842805 8.893652 8.223764 9.156763 7.138179 3.915075 3.085936 2.405299 3.050286 3.870901 1.782694 0.000000 5.762689 8.111105 2.157330 3.940276 2.182113 2.825143 3.526349 4.258162 3.334875 1.124567 4.745107 5.074334 2.727202 2.805605 5.092330 5.825018 7.233031 5.391245 8.073119 6.474986 7.756631 7.866817 2.410961 2.587932 3.851746 4.945346 4.445038 4.122160 4.053024 0.000000 4.291753 6.516999 2.104248 2.611981 2.190449 3.509692 2.760821 4.751658 3.928861 1.106570 4.237394 5.036396 3.387926 2.609138 3.531118 4.132988 5.559138 3.672535 6.373584 4.821953 6.077928 6.445424 2.548738 3.790215 3.008953 5.645368 5.000516 4.961169 4.201180 1.796450 0.000000 4.037790 5.501059 5.129022 2.688312 2.849297 3.395754 2.178567 2.816590 4.521365 4.289435 1.110831 2.180507 5.496383 6.450584 3.607629 4.659815 5.455345 5.405778 6.711263 6.663856 7.236531 4.535294 2.649578 4.136329 3.088876 3.829347 2.630240 5.236224 4.361979 4.917670 4.484611 0.000000 2.875533 4.786218 5.141276 2.717027 3.513484 3.999505 2.173236 3.508817 4.575031 4.745375 1.105789 2.195305 5.547027 6.411317 3.021560 4.329332 4.986282 5.371060 6.383254 6.682657 7.113107 3.633855 3.821136 5.004753 2.473107 4.360034 3.825709 5.330739 3.993880 5.642847 4.878745 1.786806 0.000000 5.286346 7.249758 5.847238 4.659677 4.013379 3.525958 3.522086 2.187840 4.192863 5.488654 2.184624 1.106892 5.619539 7.306365 5.389440 6.711729 7.456385 7.564668 8.820445 8.902752 9.465049 6.009448 4.222985 4.334465 3.864963 2.536528 2.484930 4.450557 3.858266 6.077648 6.059816 2.495830 2.542965 0.000000 4.505901 7.149167 4.584933 4.213100 3.428471 2.872895 2.857078 2.191899 2.926591 4.628100 2.180793 1.107577 4.294879 5.997916 4.833537 6.309365 7.213371 7.081963 8.597057 8.480029 9.155448 6.040433 4.089638 3.896478 2.708454 2.517112 3.095074 3.298509 2.277529 5.366295 5.265609 3.093931 2.500917 1.773952 0.000000 6.095073 9.298711 2.109491 5.538423 3.958560 3.513471 4.538807 4.754606 2.184851 3.390347 5.550619 5.221793 1.106223 2.633287 6.204528 7.384846 8.707647 7.345379 9.768364 8.575775 9.716411 8.820107 4.960414 3.799893 3.939661 4.886792 5.642580 2.537814 2.460678 3.725891 4.200663 6.344602 6.147671 6.245325 4.736925 0.000000 6.680181 9.617559 2.157758 5.479331 3.379659 2.851289 4.516444 4.285555 2.187828 2.734450 5.521659 5.209972 1.124663 2.802929 6.460257 7.523161 8.917202 7.313258 9.914468 8.499052 9.738132 9.164059 4.105718 2.618509 4.341597 4.457956 4.911176 2.478794 3.089991 2.534901 3.723865 6.047643 6.365556 6.214743 5.083211 1.796360 0.000000 3.223190 4.504667 4.173137 1.022995 2.652221 4.144802 2.162760 4.626261 5.050053 3.108022 3.011240 4.379014 5.230321 5.010497 2.076448 2.551325 3.756344 2.746092 4.748283 3.998914 4.853638 4.317601 2.440097 4.700439 2.970878 5.723545 4.575693 6.075458 5.012349 3.811752 2.570649 2.847661 3.396380 5.115411 4.913082 6.079628 5.739612 0.000000 6.477257 9.134415 2.177369 5.421985 4.266949 4.698375 5.124692 6.237283 4.262615 2.795838 6.562445 6.834734 2.814069 1.120520 6.103939 6.744928 8.148814 6.118675 8.851596 7.033038 8.372487 9.094407 4.892436 4.633714 4.876328 6.732933 6.741742 4.941133 4.759981 2.683800 3.014172 7.042947 7.228474 7.929613 6.725812 3.061031 2.692918 5.570173 0.000000 5.817615 8.769150 2.118553 5.415341 4.612255 4.943571 5.015196 6.351139 4.068819 3.405574 6.411576 6.626511 2.690429 1.104673 5.796234 6.605625 7.929034 6.232622 8.736482 7.238005 8.440790 8.668464 5.511525 5.221524 4.396552 6.788426 7.083688 4.761568 4.179653 3.809158 3.620276 7.130773 6.869176 7.723470 6.246201 2.383496 3.149729 5.869076 1.799562 0.000000 5.062252 7.605581 2.119828 4.365310 4.078030 4.942015 4.417889 6.345570 4.590400 2.695291 5.956017 6.553432 3.410908 1.104902 4.725734 5.245257 6.595632 4.638855 7.263877 5.557866 6.828262 7.705047 4.762411 5.224671 4.054614 7.030728 6.872859 5.513724 4.723852 3.175207 2.371215 6.491036 6.403093 7.647913 6.409646 3.633996 3.814504 4.631478 1.800830 1.786741 0.000000 3.691762 4.693640 4.417409 2.686168 4.255586 5.782034 3.916383 6.666479 6.254945 3.739534 5.158556 6.458033 5.842349 4.512225 2.656618 2.171407 3.435268 1.096666 3.896326 2.167221 3.426496 5.180188 4.325062 6.241592 4.159122 7.697288 6.788247 7.350874 6.193979 4.392270 2.675689 5.244542 5.340163 7.320691 6.717757 6.465266 6.338095 2.463263 5.056088 5.308046 3.657968 0.000000 5.219567 2.477249 8.930448 5.771890 8.215243 9.643989 7.152121 9.898765 10.210353 8.344503 7.532256 9.049563 10.235810 9.200601 4.756465 3.439960 2.156394 3.894233 1.094293 3.445219 2.185022 3.922460 8.134026 10.349256 7.376612 10.958967 9.891970 11.278380 9.778725 9.132229 7.442216 7.422336 7.018941 9.463675 9.326838 10.754969 10.947692 5.700045 9.928590 9.756418 8.320892 4.990175 0.000000 5.639039 5.327864 6.734290 4.995781 6.657193 8.200633 6.349164 9.057802 8.720318 6.056916 7.448360 8.838614 8.188943 6.505529 4.675684 3.469116 3.943007 2.174877 3.438357 1.094695 2.188333 6.337103 6.539826 8.553764 6.619275 10.112427 9.053345 9.807456 8.683688 6.491772 4.953750 7.368911 7.517446 9.621613 9.151106 8.763427 8.578219 4.581667 6.864452 7.246165 5.498309 2.498246 4.359022 0.000000 6.214912 4.508228 8.707294 6.183641 8.333645 9.877932 7.650429 10.458602 10.444243 8.057186 8.419311 9.932254 10.139969 8.646522 5.452912 3.952222 3.449512 3.430660 2.166231 2.186119 1.095523 5.864753 8.185222 10.386347 7.912998 11.546237 10.415301 11.546377 10.218384 8.643045 6.999219 8.276105 8.193507 10.536637 10.249314 10.682838 10.675433 5.872426 9.165411 9.287462 7.640547 4.338607 2.517412 2.529855 0.000000 2.227555 2.126711 6.865345 3.775390 5.899603 6.845324 4.381875 6.685709 7.188471 6.598490 4.180809 5.407938 7.726268 7.687164 2.750066 3.217065 2.950879 4.634344 4.256983 5.559727 5.396247 1.101638 6.175761 7.835684 4.343410 7.562551 6.960691 8.092676 6.455662 7.628841 6.215819 4.506161 3.239204 5.667332 5.437219 8.135807 8.662080 4.402278 8.650820 8.039468 7.249124 5.195237 4.560649 6.612347 6.369309 0.000000 3.012654 2.133727 6.951404 3.318681 5.444139 6.496593 4.112680 6.232025 7.216176 6.309387 3.730119 5.134772 7.826965 7.874709 2.757172 2.969616 2.747413 4.292686 3.994371 5.179395 5.051947 1.107626 5.393110 7.353208 4.526102 7.206661 6.220961 8.124524 6.701412 7.191969 5.899024 3.594787 3.032727 5.304416 5.528013 8.454075 8.607081 3.572029 8.691794 8.444764 7.443979 4.874606 4.354411 6.208377 6.017983 1.803658 0.000000 3.941194 2.045077 8.420868 4.962314 7.118115 8.081256 5.686304 7.720146 8.645219 7.945263 5.207849 6.445795 9.280917 9.277263 4.101374 4.116344 3.337952 5.493251 4.330285 6.147252 5.651134 1.100928 7.157715 9.005368 5.887786 8.608427 7.782102 9.515673 7.984398 8.887929 7.514893 5.195600 4.292979 6.464574 6.673063 9.785856 10.147446 5.311407 10.175914 9.723137 8.798492 6.241040 4.270835 7.235296 6.474321 1.819171 1.806553 0.000000 C18H26N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:14,22,20,21,12,8,18,11,19,9,13,10,6,16,5,7,17,15,4,3,1,2/CRV:3.3,4.3,7.3,9.3,14.3,17.3,18.3,21.1/rA:48O1ONNCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s3s5;s7;s8s11;s3s9;s3;s1s4;s15;s2s16;s16;s17;s18;s19s20;s2;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s14;s14;s14;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4763208 0.1606366 0.1316947 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= 17020 NPrTT= 85618 LenC2= 14930 LenP2D= 46716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.91D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 265 266 266 266 266 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -959.758076332721 -959.888625876107 -0.130549543386 -959.963785489008 -0.075159612901 -959.141928007952 0.821857481056 -960.116725818131 -0.974797810179 -960.159715974531 -0.042990156400 -960.184988464692 -0.025272490161 -960.185462760236 -0.000474295544 -960.185568649976 -0.000105889741 -960.185580753616 -0.000012103640 -960.186065047476 -0.000484293860 -960.186065375576 -0.000000328100 -960.186065945613 -0.000000570038 -960.186066703836 -0.000000758223 -960.186066821033 -0.000000117197 -960.186066829785 -0.000000008752 -960.186066830971 -0.000000001186 -960.186066830988 -0.000000000017 -960.186066830993 -0.000000000005 -960.186066831 19 9.552885938212e+02 -5.967953378516e+03 2.186270975056e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680146. IVT= 244318 IEndB= 244318 NGot= 939524096 MDV= 250017023 LenX= 250017023 LenY= 249942598 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449831. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 3.39D+02 9.34D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 8.84D+01 2.48D+00. 144 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 4.45D-01 6.31D-02. 144 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 1.24D-04 8.14D-04. 76 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.72D-08 1.28D-05. 4 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 2.00D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 7.82D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 658 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.146 -12.002 223.726 2.729 -16.662 152.611 400.441 -6.784 382.124 -1.148 -63.406 303.473 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5569.500S 2017-05-12T11:58:49.000+02:00 -18.78618 -18.72502 -14.02052 -13.98656 -9.99635 -9.96998 -9.93418 -9.92993 -9.91924 -9.91853 -9.91599 -9.91219 -9.90917 -9.90871 -9.90752 -9.90385 -9.90311 -9.90206 -9.89231 -9.89128 -9.89005 -9.88991 -0.96104 -0.93690 -0.84575 -0.83637 -0.77703 -0.75515 -0.70292 -0.69266 -0.68550 -0.68339 -0.65449 -0.62656 -0.62092 -0.58038 -0.56707 -0.55407 -0.54980 -0.53604 -0.52229 -0.51328 -0.49164 -0.46771 -0.44625 -0.43727 -0.43103 -0.42633 -0.41815 -0.41229 -0.40933 -0.39919 -0.39366 -0.38627 -0.38164 -0.37983 -0.37185 -0.36694 -0.35853 -0.35139 -0.34723 -0.34401 -0.33773 -0.32981 -0.32394 -0.32302 -0.31919 -0.31473 -0.30465 -0.30085 -0.29491 -0.28794 -0.27839 -0.26797 -0.26447 -0.26133 -0.25840 -0.22891 -0.21139 -0.19732 -0.18801 -0.16137 -0.05382 -0.03323 -0.00231 0.04889 0.05409 0.06783 0.07743 0.08454 0.08734 0.09912 0.10211 0.10495 0.10891 0.11651 0.11909 0.12802 0.12924 0.13571 0.13771 0.13914 0.14435 0.14692 0.15336 0.15502 0.16211 0.16333 0.16993 0.17155 0.17601 0.17930 0.18409 0.18645 0.19284 0.19667 0.20105 0.20606 0.21018 0.21258 0.21479 0.21691 0.22028 0.22502 0.22838 0.23299 0.24476 0.25054 0.25545 0.25706 0.26034 0.26607 0.27026 0.27946 0.28514 0.28783 0.29677 0.30407 0.30949 0.31034 0.31817 0.32532 0.33238 0.33759 0.34519 0.35175 0.35313 0.36005 0.36370 0.37001 0.37138 0.37620 0.38520 0.39032 0.39343 0.39607 0.40513 0.40666 0.41683 0.42101 0.43046 0.43118 0.43602 0.43958 0.44907 0.45290 0.47032 0.47782 0.48549 0.49177 0.50098 0.50711 0.50795 0.51634 0.52108 0.52282 0.54429 0.55293 0.57644 0.59497 0.60667 0.61189 0.61679 0.63002 0.64199 0.65093 0.66347 0.68449 0.69964 0.71709 0.73331 0.76076 0.78507 0.79702 0.79922 0.82738 0.83684 0.84202 0.85468 0.86098 0.87376 0.88864 0.89132 0.90843 0.92425 0.92899 0.93160 0.95913 0.96386 0.98221 0.98570 0.99959 1.01217 1.02213 1.03261 1.04553 1.05272 1.07080 1.07457 1.08398 1.08678 1.09627 1.10989 1.12055 1.12845 1.14175 1.14800 1.15688 1.17015 1.17699 1.18920 1.19367 1.21136 1.21290 1.22885 1.23432 1.25551 1.27227 1.28728 1.31993 1.37326 1.42548 1.43514 1.47331 1.47988 1.52415 1.55156 1.60336 1.74912 1.78659 22.31159 22.46712 22.50795 22.54156 22.54847 22.57384 22.58293 22.59153 22.60367 22.62787 22.65329 22.66623 22.68012 22.68559 22.69137 22.69616 22.71515 22.77997 31.52760 31.54207 41.56115 41.59279 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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.276076 -0.268445 -0.049383 -0.410625 -0.165930 -0.049467 -0.027233 -0.443048 -0.462135 -0.441393 -0.427406 -0.422277 -0.386492 -0.616888 0.157987 0.126223 0.184138 -0.356506 -0.365073 -0.263337 -0.207059 -0.532933 0.190385 0.194716 0.287612 0.196939 0.193795 0.197685 0.223199 0.185656 0.207990 0.180422 0.232765 0.201993 0.214735 0.215225 0.170413 0.302198 0.184152 0.225785 0.226130 0.240763 0.252600 0.229116 0.230230 0.282377 0.210058 0.226421 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 O O N N C C C C C C C C C C C C C C C C C C -0.276076 -0.268445 -0.049383 -0.108426 0.024455 0.145249 0.260378 -0.052315 -0.041250 -0.047747 -0.014219 -0.005550 -0.000854 0.019178 0.157987 0.126223 0.184138 -0.115743 -0.112473 -0.034221 0.023171 0.185923 0.00000 1.16206885e+00 2.18216490e-01 -1.52617326e+00 2.58146427e+02 -1.20024662e+01 2.23725772e+02 2.72892149e+00 -1.66624395e+01 1.52611479e+02 -18.6155 -6.2009 -0.0010 -0.0006 -0.0004 4.6056 13.0786 26.0229 44.6878 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0848 25.2058 44.5536 51.4873 73.8726 98.6443 104.2925 138.4014 167.5454 171.6705 184.8522 208.8128 219.5550 225.2599 247.4264 258.5215 285.5792 297.4445 318.0282 338.1216 355.7999 373.6629 379.4483 394.1318 416.6914 439.8529 470.4192 474.2355 506.2811 530.5789 538.1028 563.1205 574.1465 625.9296 640.6637 656.3515 703.5298 734.3975 753.1600 760.3731 766.7246 794.1881 827.1713 833.4305 862.5400 865.7658 868.8653 900.6481 918.1682 943.3031 948.7274 978.6503 981.0458 996.3334 1014.0326 1015.8059 1033.8530 1041.5237 1057.0209 1061.0084 1081.3277 1085.8069 1098.7373 1103.7380 1116.8121 1117.6880 1132.5264 1140.3258 1144.3947 1152.4695 1160.0091 1167.9622 1186.5386 1198.0251 1211.7060 1225.6830 1230.8231 1255.9395 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