Gaussian 09 GINC-KIMIK2079 CBGUSER 000255830 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.20209999999986 0 1 AuxInfo=1/0/N:12,13,21,19,20,17,18,11,10,9,7,15,16,8,5,6,14,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,17.3,20.1/rA:45OO1CCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3s6;s4;s5s8;s5;s8s10;s4;s4;s1s2s6;s1;s15;s16;s16;s17;s18;s19s20;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15277.inp" -scrdir="/scratch/" chk=000255830.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255830 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 15 16 16 17 17 18 18 19 19 20 20 21 14 15 14 4 5 6 7 8 12 13 9 10 22 7 14 23 24 25 9 11 26 27 28 11 29 30 31 32 33 34 35 36 37 38 16 39 40 17 18 19 41 20 42 21 43 21 44 45 1.3815 1.4602 1.2117 1.5606 1.5418 1.5388 1.5087 1.5778 1.5299 1.5348 1.5539 1.5551 1.0998 1.5227 1.4816 1.1026 1.0916 1.0877 1.5568 1.554 1.0943 1.0969 1.0961 1.5527 1.0992 1.0997 1.1006 1.0987 1.0967 1.0952 1.0957 1.0951 1.097 1.0952 1.5031 1.1075 1.1058 1.4028 1.402 1.3968 1.0943 1.398 1.0886 1.399 1.0887 1.3986 1.0884 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 4 5 5 3 3 3 8 8 12 3 3 3 9 9 10 3 3 7 7 14 3 3 6 6 24 4 4 4 9 9 11 5 5 5 8 8 27 5 5 5 11 11 29 8 8 8 10 10 31 4 4 4 33 33 34 4 4 4 36 36 37 1 1 2 1 1 1 16 16 39 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 5 6 7 6 7 8 12 13 12 13 13 9 10 22 10 22 22 14 23 14 23 23 24 25 24 25 25 9 11 26 11 26 26 8 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 2 6 6 16 39 40 39 40 40 17 18 18 19 41 41 20 42 42 21 43 43 21 44 44 20 45 45 117.9714 105.2471 121.1164 124.2604 121.0294 120.446 101.1356 112.3624 111.784 112.8395 109.4441 109.102 101.3828 107.1907 114.5571 101.8723 116.2182 114.072 120.3294 117.7968 119.4609 118.2145 112.3982 119.0042 120.9128 118.7674 118.5999 110.6881 101.4667 110.007 113.2995 101.0151 115.9869 113.7866 93.8464 113.8537 113.6358 114.3171 113.7448 107.27 103.3276 111.8999 110.9012 112.1554 111.7131 106.9325 103.4085 110.629 112.6892 111.4237 112.1977 106.5959 111.7816 111.5624 111.0491 107.3817 107.5087 107.3284 111.7736 111.7624 111.2 107.21 107.2188 107.4229 121.3163 108.1146 130.5643 109.53 109.1507 101.3584 112.4333 113.6219 110.1246 119.8141 120.3159 119.8699 119.9876 119.6127 120.397 119.927 120.2113 119.8611 120.1101 119.8373 120.0526 120.1456 119.8717 119.9826 119.9576 120.0335 120.0088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 15 15 14 14 14 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 5 5 4 4 5 5 3 3 3 12 12 12 13 13 13 3 3 3 8 8 8 13 13 13 3 3 3 8 8 8 12 12 12 3 3 3 10 10 10 22 22 22 3 3 3 9 9 9 22 22 22 14 14 23 23 3 3 7 7 23 23 4 4 4 11 11 11 26 26 26 4 4 4 9 9 9 26 26 26 5 5 5 29 29 29 30 30 30 1 1 39 39 40 40 15 15 18 18 15 15 17 17 16 16 41 41 16 16 42 42 17 17 43 43 18 18 44 44 1 1 1 1 1 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 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 14 14 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 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 2 6 16 39 40 8 12 13 8 12 13 8 12 13 9 10 22 9 10 22 9 10 22 14 23 14 23 24 25 24 25 9 11 26 9 11 26 9 11 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 8 27 28 8 27 28 8 27 28 11 29 30 11 29 30 11 29 30 24 25 24 25 1 2 1 2 1 2 5 27 28 5 27 28 5 27 28 10 31 32 10 31 32 10 31 32 8 31 32 8 31 32 8 31 32 17 18 17 18 17 18 19 41 19 41 20 42 20 42 21 43 21 43 21 44 21 44 20 45 20 45 19 45 19 45 2.7556 -177.9625 86.7416 -36.7493 -152.9332 1.8498 122.4302 -114.5116 143.9057 -95.5138 27.5444 -143.3493 -22.7689 100.2894 34.0534 -72.3236 160.0305 -108.0434 145.5796 17.9337 -179.1181 74.5049 -53.141 -137.4948 6.354 -1.3085 142.5402 142.0569 -1.3408 1.7528 -141.645 -37.1255 69.2146 -162.1653 -157.3676 -51.0275 77.5926 80.9472 -172.7127 -44.0925 -49.1804 71.0726 -169.242 64.3899 -175.3571 -55.6717 -173.7319 -53.4789 66.2066 -68.4947 51.6719 171.7146 -179.696 -59.5295 60.5133 56.3953 176.5619 -63.3954 -55.3013 63.4489 -173.3324 55.2103 173.9605 -62.8209 179.83 -61.4198 61.7988 72.2017 -48.6578 -167.967 -33.8287 -154.6881 86.0026 -159.8697 79.2708 -40.0384 -0.5644 138.7556 -143.6664 -4.3464 140.4134 -40.3941 -150.3184 28.874 -5.224 173.9684 56.9367 -61.4329 174.8778 -56.338 -174.7076 61.6031 -179.8425 61.7879 -61.9014 -69.5054 171.0905 51.8696 37.1379 -82.2662 158.5129 162.1414 42.7373 -76.4836 -2.0736 116.7824 -123.7794 118.6122 -122.5318 -3.0935 -121.3463 -2.4904 116.9479 -81.9505 98.1539 39.5844 -140.3111 165.5169 -14.3787 -179.4524 1.136 0.4436 -178.968 179.3658 -0.9199 -0.5297 179.1846 -0.0587 179.9421 179.3482 -0.651 0.2317 -179.8815 -179.4836 0.4032 -0.2404 179.8439 179.7588 -0.1569 0.1537 -179.9306 -179.733 0.1828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13661 LenP2D= 43500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 9.81D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00297 0.00348 0.00518 0.00698 0.00827 0.00993 0.01534 0.01568 0.01799 0.01914 0.02058 0.02088 0.02102 0.02104 0.02108 0.02111 0.02115 0.02126 0.02260 0.02368 0.02476 0.02852 0.03091 0.03299 0.03709 0.03809 0.03906 0.04204 0.04450 0.04494 0.04604 0.04987 0.05037 0.05297 0.05313 0.05404 0.05519 0.05569 0.05621 0.05811 0.06004 0.06332 0.06738 0.06752 0.06774 0.07278 0.07332 0.07471 0.08467 0.08629 0.09462 0.09581 0.10325 0.10708 0.11788 0.12277 0.13372 0.14015 0.15871 0.15892 0.15955 0.15979 0.16000 0.16000 0.16000 0.16001 0.16005 0.16013 0.16024 0.16218 0.16592 0.17734 0.17851 0.21760 0.21976 0.22015 0.22191 0.22794 0.23303 0.23661 0.23868 0.24756 0.24886 0.25349 0.25545 0.26218 0.27094 0.27447 0.27630 0.29042 0.29474 0.29815 0.30569 0.32330 0.32978 0.33267 0.33431 0.33599 0.33704 0.33719 0.33788 0.33848 0.33978 0.34021 0.34100 0.34139 0.34174 0.34187 0.34223 0.34298 0.34329 0.34365 0.34633 0.34803 0.34971 0.34980 0.35004 0.35071 0.35725 0.38761 0.41711 0.41805 0.45401 0.45822 0.45887 0.48570 0.50657 0.87468 RFO step: Lambda=-1.05174620D-07. 1 2 0.00066032 0.00000024 0.00000016 0.00000013 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 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 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1.95268 1.75299 2.03033 1.98353 1.64314 1.98080 1.97075 1.99822 1.96378 1.89902 1.79989 1.94657 1.92952 1.96671 1.94483 1.87701 1.79614 1.91114 1.97735 1.93765 1.97388 1.86813 1.96042 1.93342 1.93068 1.87404 1.88803 1.87402 1.94680 1.95886 1.91783 1.87842 1.87136 1.88737 2.14481 1.92155 2.21682 1.94448 1.88037 1.79687 1.94979 1.95277 1.93273 2.10139 2.10254 2.07926 2.10047 2.07707 2.10559 2.10431 2.08586 2.09301 2.09758 2.09159 2.09401 2.09411 2.09401 2.09506 2.09063 2.09712 2.09543 0.02242 -3.12266 1.60252 -0.54189 -2.58510 0.00935 2.11786 -2.01788 2.48042 -1.69426 0.45319 -2.53914 -0.43064 1.71681 0.60967 -1.24447 2.82062 -1.85398 2.57506 0.35697 -3.10305 1.32599 -0.89210 -2.41745 0.11490 -0.05060 2.48175 2.54082 -0.04141 0.07772 -2.50451 -0.62687 1.23164 -2.81286 -2.72457 -0.86606 1.37262 1.45382 -2.97086 -0.73218 -0.80313 1.29248 -2.91470 1.16797 -3.01959 -0.94359 -3.00027 -0.90465 1.17135 -1.18276 0.92680 3.02754 -3.11603 -1.00648 1.09427 1.00676 3.11631 -1.06613 -0.96685 1.10993 -3.00160 0.96825 3.04503 -1.06650 -3.13763 -1.06085 1.11081 1.27835 -0.83661 -2.92411 -0.56897 -2.68393 1.51175 -2.78633 1.38189 -0.70561 -0.03023 2.41245 -2.54716 -0.10448 2.37647 -0.76879 -2.71248 0.42545 -0.17131 2.96661 0.99047 -1.07208 3.03101 -1.01003 -3.07259 1.03050 3.12448 1.06192 -1.11818 -1.20151 3.01983 0.93598 0.67872 -1.38313 2.81620 2.85970 0.79785 -1.28601 -0.06793 1.97520 -2.20774 2.03329 -2.20677 -0.10652 -2.13802 -0.09489 2.00535 -1.51323 1.62918 0.59087 -2.54990 2.76904 -0.37173 3.13712 0.00748 -0.00528 -3.13492 -3.13829 0.00040 0.00411 -3.14039 0.00367 3.14104 3.13311 -0.01270 -0.00131 -3.13949 -3.13999 0.00502 -0.00081 3.13783 -3.13818 0.00046 -0.00037 -3.13901 3.13781 -0.00083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000014 0.002281 0.000660 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.437982e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 15 16 16 17 17 18 18 19 19 20 20 21 14 15 14 4 5 6 7 8 12 13 9 10 22 7 14 23 24 25 9 11 26 27 28 11 29 30 31 32 33 34 35 36 37 38 16 39 40 17 18 19 41 20 42 21 43 21 44 45 1.4047 1.508 1.2592 1.5827 1.5443 1.5679 1.513 1.582 1.5483 1.5521 1.5543 1.5628 1.0998 1.5446 1.482 1.092 1.0955 1.0944 1.5582 1.5572 1.1039 1.1031 1.1051 1.5737 1.1049 1.1052 1.106 1.1028 1.1034 1.1068 1.1066 1.1058 1.1036 1.1066 1.5133 1.1037 1.1014 1.4196 1.4179 1.4122 1.0958 1.413 1.0971 1.4152 1.0958 1.4144 1.0958 1.096 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 4 4 4 5 5 3 3 3 8 8 12 3 3 3 9 9 10 3 3 7 7 14 3 3 6 6 24 4 4 4 9 9 11 5 5 5 8 8 27 5 5 5 11 11 29 8 8 8 10 10 31 4 4 4 33 33 34 4 4 4 36 36 37 1 1 2 1 1 1 16 16 39 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 5 6 7 6 7 8 12 13 12 13 13 9 10 22 10 22 22 14 23 14 23 23 24 25 24 25 25 9 11 26 11 26 26 8 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 2 6 6 16 39 40 39 40 40 17 18 18 19 41 41 20 42 42 21 43 43 21 44 44 20 45 45 116.2578 105.531 120.2528 123.9165 121.1433 120.8995 100.2567 112.5386 113.2865 113.4005 109.149 108.1234 101.1425 107.6414 113.8264 101.7079 117.2561 113.783 121.161 116.3117 119.2636 117.6599 113.5688 117.4721 119.8279 115.8207 116.4547 115.024 102.3337 111.2005 111.8868 100.4363 116.3263 113.6458 94.144 113.4904 112.9246 114.4824 112.5242 108.7998 103.1244 111.5244 110.5594 112.6799 111.437 107.5446 102.9146 109.4996 113.2994 111.0212 113.0918 107.0293 112.3179 110.7811 110.6237 107.3751 108.1739 107.3733 111.5451 112.2313 109.8887 107.6236 107.2222 108.1353 122.8936 110.0934 127.0127 111.3843 107.7459 102.9565 111.7187 111.8971 110.7353 120.3855 120.4785 119.136 120.3483 119.0083 120.6399 120.5645 119.5128 119.9224 120.1796 119.8417 119.9783 119.9857 119.9787 120.0354 119.7853 120.1562 120.0583 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 15 15 14 14 14 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 5 5 4 4 5 5 3 3 3 12 12 12 13 13 13 3 3 3 8 8 8 13 13 13 3 3 3 8 8 8 12 12 12 3 3 3 10 10 10 22 22 22 3 3 3 9 9 9 22 22 22 14 14 23 23 3 3 7 7 23 23 4 4 4 11 11 11 26 26 26 4 4 4 9 9 9 26 26 26 5 5 5 29 29 29 30 30 30 1 1 39 39 40 40 15 15 18 18 15 15 17 17 16 16 41 41 16 16 42 42 17 17 43 43 18 18 44 1 1 1 1 1 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 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 14 14 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 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 2 6 16 39 40 8 12 13 8 12 13 8 12 13 9 10 22 9 10 22 9 10 22 14 23 14 23 24 25 24 25 9 11 26 9 11 26 9 11 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 8 27 28 8 27 28 8 27 28 11 29 30 11 29 30 11 29 30 24 25 24 25 1 2 1 2 1 2 5 27 28 5 27 28 5 27 28 10 31 32 10 31 32 10 31 32 8 31 32 8 31 32 8 31 32 17 18 17 18 17 18 19 41 19 41 20 42 20 42 21 43 21 43 21 44 21 44 20 45 20 45 19 45 19 1.2689 -178.9379 91.8221 -31.0372 -148.1072 0.5394 121.3416 -115.6153 142.1214 -97.0764 25.9668 -145.4712 -24.6689 98.3742 34.9326 -71.3076 161.6046 -106.2269 147.5329 20.4451 -177.7958 75.964 -51.1237 -138.5177 6.5957 -2.9063 142.2071 145.5819 -2.3781 4.464 -143.4959 -35.9224 70.5584 -161.1665 -156.1043 -49.6235 78.6517 83.2943 -170.2249 -41.9498 -46.0147 74.0546 -166.9944 66.9181 -173.0126 -54.0616 -171.9023 -51.833 67.118 -67.7789 53.0863 173.4477 -178.551 -57.6858 62.6757 57.6682 178.5334 -61.1052 -55.4025 63.5795 -171.9958 55.4683 174.4503 -61.125 -179.7785 -60.7965 63.6281 73.2576 -47.9113 -167.5163 -32.5851 -153.7541 86.641 -159.6293 79.2018 -40.4032 -1.7525 138.2119 -145.9627 -5.9983 136.2112 -44.0063 -155.3666 24.4159 -9.7774 170.0052 56.7562 -61.4154 173.6821 -57.8688 -176.0404 59.0571 179.0273 60.8557 -64.0468 -68.8237 173.0373 53.6464 38.8989 -79.2401 161.3691 163.8529 45.7139 -73.677 -3.9085 113.1561 -126.5181 116.4725 -126.4629 -6.1371 -122.525 -5.4603 114.8654 -86.6901 93.3433 33.8619 -146.1048 158.6708 -21.2958 179.7243 0.3973 -0.3086 -179.6356 -179.7898 0.0416 0.2431 -179.9255 0.2099 179.9619 179.5258 -0.7222 -0.0782 -179.8841 -179.9089 0.2851 -0.0414 179.7798 -179.7931 0.0281 -0.0243 -179.8458 179.7815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.20209999999986 AuxInfo=1/0/N:12,13,21,19,20,17,18,11,10,9,7,15,16,8,5,6,14,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,17.3,20.1/rA:45OO1CCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3s6;s4;s5s8;s5;s8s10;s4;s4;s1s2s6;s1;s15;s16;s16;s17;s18;s19s20;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262036 0.000000 3.660932 3.167170 0.000000 4.692324 4.631925 1.560642 0.000000 4.253208 3.104839 1.541825 2.465446 0.000000 2.318679 2.449104 1.538837 2.699219 2.681660 0.000000 3.685433 3.094974 1.508657 2.713406 2.647764 1.522742 0.000000 5.569252 5.131382 2.424108 1.577831 2.272179 3.808837 3.797139 0.000000 4.780774 4.138888 2.395330 2.426884 1.553919 3.504654 3.847349 1.556784 0.000000 5.703562 4.339633 2.492542 2.988780 1.555079 3.871429 3.242916 2.438189 2.413964 0.000000 6.439305 5.502856 2.950003 2.565583 2.437684 4.486752 3.970767 1.553989 2.400610 1.552686 0.000000 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AuxInfo=1/0/N:12,13,21,19,20,17,18,11,10,9,7,15,16,8,5,6,14,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,17.3,20.1/rA:45OO1CCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3s6;s4;s5s8;s5;s8s10;s4;s4;s1s2s6;s1;s15;s16;s16;s17;s18;s19s20;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340941 0.000000 3.715058 3.190819 0.000000 4.744346 4.691122 1.582701 0.000000 4.284478 3.158913 1.544263 2.489690 0.000000 2.366419 2.455361 1.567932 2.732006 2.710656 0.000000 3.766209 3.054503 1.513047 2.732519 2.659670 1.544633 0.000000 5.572931 5.190029 2.428842 1.581988 2.278963 3.825128 3.815390 0.000000 4.759425 4.211044 2.393364 2.446151 1.554273 3.510265 3.852385 1.558169 0.000000 5.762207 4.387604 2.507939 3.008210 1.562770 3.923406 3.282830 2.448866 2.417396 0.000000 6.491986 5.573102 2.986338 2.590255 2.456763 4.550105 4.039588 1.557227 2.394140 1.573710 0.000000 5.854014 5.731846 2.603982 1.548292 3.630227 3.626909 3.079147 2.616384 3.832872 3.613439 3.011966 0.000000 4.502147 5.184194 2.618401 1.552056 3.590420 3.051631 3.657206 2.553897 3.133853 4.436237 3.936753 2.510197 0.000000 1.404700 1.259210 2.656978 3.985693 3.134598 1.482012 2.611565 4.751765 3.961442 4.518042 5.421717 5.045595 4.206637 0.000000 1.507986 2.771578 5.009279 6.120395 5.268325 3.767156 5.046251 6.760626 5.714664 6.751854 7.619071 7.300495 5.888290 2.474165 0.000000 2.495645 3.447475 5.460257 6.422716 5.397060 4.525844 5.865874 6.752826 5.509440 6.913322 7.682995 7.787667 6.113003 3.297637 1.513297 0.000000 3.317821 3.327544 5.440047 6.473475 4.978494 4.837842 5.981461 6.505619 5.082352 6.384635 7.252085 7.900276 6.418678 3.588117 2.545325 1.419621 0.000000 3.377322 4.783239 6.380738 7.099150 6.400316 5.453061 6.908443 7.414438 6.235643 7.943776 8.519460 8.488945 6.504412 4.425425 2.545020 1.417889 2.446589 0.000000 4.564977 4.598118 6.333257 7.178890 5.672919 5.949568 7.088091 6.950830 5.457686 6.994991 7.719780 8.680706 7.057254 4.842271 3.843575 2.456736 1.412213 2.823575 0.000000 4.610743 5.742505 7.159998 7.750257 6.956740 6.462166 7.888383 7.810490 6.547774 8.444613 8.923410 9.222023 7.137688 5.493990 3.845523 2.458594 2.827720 1.413033 2.447810 0.000000 5.099117 5.668245 7.140335 7.788125 6.634504 6.679604 7.969518 7.594912 6.191098 8.014641 8.552293 9.312221 7.397000 5.669185 4.354214 2.840920 2.450815 2.448421 1.415189 1.414365 0.000000 3.933624 2.376037 2.228592 3.473996 1.099839 2.849545 2.950676 3.334880 2.278411 2.244591 3.441020 4.616680 4.408201 2.733020 4.666918 4.774729 4.210923 5.917528 4.980971 6.490629 6.085679 0.000000 2.430142 3.340605 2.273481 2.878767 3.588293 1.091994 2.268122 4.191128 4.080896 4.772880 5.135595 3.642964 2.686476 2.164025 3.936383 4.743361 5.314930 5.441247 6.395346 6.503001 6.925756 3.854043 0.000000 4.072279 2.743579 2.240274 3.632501 2.834927 2.249478 1.095526 4.447239 4.276639 3.277805 4.382226 3.968757 4.669505 2.763539 5.125526 5.977819 5.941099 7.165712 7.089014 8.145069 8.113226 2.804732 3.143755 0.000000 4.446817 4.046538 2.265873 2.963312 3.578339 2.256029 1.094374 4.264407 4.629061 3.963128 4.465284 2.778348 3.793771 3.481296 5.800241 6.723906 6.967277 7.685126 8.089963 8.718082 8.901313 4.007143 2.541168 1.847189 0.000000 6.289510 6.158485 3.416356 2.241255 3.333903 4.687589 4.797418 1.103885 2.274218 3.447560 2.241079 3.049470 2.688496 5.631668 7.472059 7.347575 7.139592 7.838826 7.438480 8.114408 7.924095 4.345931 4.872147 5.505980 5.136349 0.000000 4.148487 4.090078 2.685188 2.729368 2.235959 3.358485 4.125919 2.251544 1.103136 3.433408 3.420390 4.259290 2.855341 3.651817 5.055211 4.726672 4.446974 5.296511 4.783856 5.585047 5.349228 2.693064 3.746831 4.651881 4.905283 2.700691 0.000000 5.580408 4.825341 3.405650 3.456311 2.230464 4.524021 4.793922 2.228959 1.105061 2.678024 2.627447 4.729229 4.140592 4.786506 6.352766 5.948165 5.288054 6.652883 5.424531 6.764405 6.191704 2.701840 5.152262 5.065362 5.608683 2.691270 1.795485 0.000000 5.965700 4.468494 2.670073 3.325424 2.220380 3.951672 2.913916 3.199172 3.375414 1.104894 2.244603 3.543118 4.838513 4.635527 7.000954 7.376922 6.937816 8.486480 7.699763 9.122352 8.767333 2.738251 4.815299 2.735084 3.441927 4.209823 4.305558 3.764740 0.000000 6.356234 4.738712 3.472915 4.039851 2.208328 4.768505 4.198066 3.232621 2.887652 1.105170 2.229183 4.694702 5.393702 5.105894 7.163065 7.185650 6.451771 8.253972 6.931121 8.636252 8.033999 2.496159 5.688843 3.990368 4.952648 4.114937 3.910545 2.730614 1.782803 0.000000 7.287721 6.307048 3.973350 3.543632 3.166186 5.510620 5.089319 2.190402 2.777894 2.224490 1.105958 4.006530 4.723823 6.250958 8.314976 8.210707 7.639897 9.000700 7.927560 9.248537 8.743724 4.018749 6.109684 5.355240 5.563477 2.500010 3.809183 2.563466 3.016455 2.376378 0.000000 7.107166 6.234583 3.426906 2.830579 3.279903 4.965806 4.207956 2.236002 3.390352 2.248139 1.102819 2.639275 4.217579 6.017779 8.331355 8.532361 8.193630 9.374138 8.739554 9.857294 9.561943 4.275371 5.457458 4.591795 4.374782 2.721711 4.343169 3.718993 2.434710 2.962071 1.775877 0.000000 6.282139 5.760790 2.780589 2.216377 3.588005 3.939405 2.977290 2.953823 4.097749 3.175453 2.761477 1.103437 3.493164 5.279542 7.674729 8.215127 8.205942 9.054769 9.024091 9.804681 9.791847 4.525926 4.191554 3.630251 2.661072 3.560991 4.735128 4.882139 2.839367 4.217311 3.778644 2.160160 0.000000 5.697742 5.840448 2.977739 2.199562 4.293109 3.542102 3.042869 3.572409 4.621878 4.470648 4.073538 1.106756 2.689743 5.022980 7.191130 7.846889 8.139625 8.512515 9.029838 9.369616 9.610397 5.161207 3.313068 4.017595 2.427767 3.985766 4.875177 5.607666 4.260042 5.573303 5.095886 3.699776 1.780974 0.000000 6.743324 6.730279 3.554606 2.197413 4.392440 4.618989 4.179358 2.828719 4.275566 4.233827 3.240685 1.106561 2.814401 6.019975 8.188186 8.568415 8.667819 9.162851 9.335151 9.798827 9.880987 5.446506 4.537513 5.055562 3.861856 2.863219 4.699107 5.054737 4.282747 5.242681 4.040957 2.720631 1.789897 1.783470 0.000000 4.269100 5.247224 2.952396 2.211855 4.221574 2.906885 3.567997 3.535617 4.054551 5.117589 4.781808 2.748957 1.105828 4.133009 5.721959 6.169750 6.685139 6.535195 7.466661 7.334961 7.768537 4.928334 2.198049 4.643321 3.491226 3.752368 3.720253 5.113659 5.333965 6.130427 5.666561 4.935483 3.741873 2.460186 3.174478 0.000000 3.980793 4.845550 2.847577 2.218795 3.525331 3.062592 4.026563 2.799583 2.840713 4.639778 4.295754 3.496143 1.103641 3.876978 5.230094 5.251067 5.553241 5.543096 6.094266 6.087479 6.346695 4.171055 2.759222 4.938294 4.397849 2.922304 2.200250 3.783498 5.201839 5.466435 4.958358 4.813057 4.381651 3.725202 3.832334 1.783223 0.000000 5.551281 6.262074 3.567344 2.191334 4.389744 4.148701 4.622956 2.806867 3.684032 5.015502 4.182730 2.752639 1.106580 5.305985 6.905372 7.030019 7.314538 7.293863 7.823022 7.805964 8.059223 5.296235 3.744578 5.638139 4.641767 2.503555 3.464530 4.545664 5.464941 5.944804 4.828937 4.342172 3.804872 3.008666 2.600561 1.781008 1.789639 0.000000 2.122929 2.378308 5.177428 6.480930 5.316616 3.984813 5.010926 7.088790 6.006824 6.688833 7.746079 7.589362 6.489908 2.550116 1.103723 2.178172 2.726572 3.405735 4.109793 4.590526 4.872650 4.558389 4.369129 4.854512 5.810653 7.909051 5.514489 6.588220 6.833319 7.010127 8.444465 8.444259 7.813051 7.503166 8.549370 6.344529 5.924216 7.552938 0.000000 2.057124 3.723852 5.764952 6.775936 6.208994 4.383960 5.689037 7.556178 6.616544 7.694900 8.494970 7.871576 6.369910 3.268354 1.101356 2.178577 3.443275 2.682747 4.616628 4.082658 4.873839 5.684085 4.316707 5.841092 6.302334 8.213650 5.895375 7.313519 7.894543 8.174223 9.235254 9.149720 8.313967 7.629136 8.742630 6.044191 5.739148 7.352415 1.814375 0.000000 3.353200 2.611751 5.037485 6.246988 4.455864 4.524216 5.449049 6.266593 4.842484 5.756679 6.805084 7.600289 6.447325 3.221343 2.738573 2.173705 1.095839 3.435545 2.184630 3.923495 3.447639 3.538226 5.192550 5.238981 6.483384 7.027834 4.424539 5.031571 6.223742 5.752749 7.214640 7.724302 7.765573 7.874434 8.434752 6.729498 5.709550 7.399674 2.530027 3.770872 0.000000 3.469296 5.277149 6.725631 7.364644 6.975906 5.641345 7.143918 7.864080 6.834047 8.537833 9.050281 8.663814 6.608901 4.730331 2.748216 2.178681 3.440482 1.097104 3.920678 2.178739 3.442153 6.578210 5.432058 7.487286 7.801511 8.252536 5.860812 7.369656 9.013939 8.956445 9.609959 9.829478 9.299596 8.556621 9.327157 6.474937 5.702601 7.373833 3.720589 2.452007 4.339808 0.000000 5.365741 4.975341 6.646911 7.503027 5.751455 6.472481 7.450744 7.074715 5.529157 6.909194 7.672979 8.997293 7.552223 5.407217 4.719861 3.447811 2.176038 3.919349 1.095779 3.441199 2.180185 5.014709 7.041663 7.356622 8.498478 7.568868 5.019527 5.290152 7.658160 6.674632 7.753696 8.731551 9.248455 9.453884 9.628552 8.070355 6.629459 8.284558 4.818878 5.574412 2.516003 5.016452 0.000000 5.434075 6.765026 7.999316 8.452275 7.866083 7.292799 8.763108 8.519930 7.335949 9.353479 9.718729 9.907400 7.684984 6.418343 4.721927 3.449680 3.923536 2.178285 3.441758 1.095823 2.180093 7.476910 7.214008 9.093115 9.537504 8.715506 6.320687 7.549559 10.057209 9.575855 10.021017 10.637530 10.565560 10.023468 10.414444 7.852428 6.618119 8.255689 5.535570 4.776478 5.019306 2.507861 4.347966 0.000000 6.160273 6.652745 7.967669 8.513411 7.354727 7.632510 8.892220 8.165975 6.763197 8.655201 9.106442 10.055656 8.108322 6.683251 5.450178 3.936884 3.444038 3.441799 2.182249 2.180456 1.095964 6.845126 7.881570 9.042161 9.833161 8.398232 5.946965 6.619094 9.479521 8.594237 9.180499 10.146997 10.543959 10.420022 10.550902 8.560547 7.036834 8.676590 5.948505 5.949795 4.354824 4.347625 2.513286 2.511809 0.000000 0.5562627 0.1736380 0.1621154 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= 252 253 253 253 253 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13559 LenP2D= 43003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.09D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 251 252 252 252 252 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -887.209021769060 -887.270420547664 -0.061398778604 -887.528253940695 -0.257833393031 -886.372709571862 1.155544368833 -887.509277097100 -1.136567525238 -887.643425322129 -0.134148225029 -887.644200023132 -0.000774701002 -887.644571397116 -0.000371373984 -887.644624676452 -0.000053279336 -887.644771808957 -0.000147132506 -887.644775706391 -0.000003897434 -887.644774263906 0.000001442485 -887.644776678168 -0.000002414262 -887.644776726924 -0.000000048755 -887.644776730127 -0.000000003203 -887.644776730248 -0.000000000121 -887.644776730315 -0.000000000067 -887.644776730326 -0.000000000011 -887.644776730 18 8.839922123031e+02 -5.507219515107e+03 2.014994786169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67808782e-01 3.04520628e-01 -5.21535745e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 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 0.007634211 -0.003339392 -0.023405471 -0.003147279 0.003494377 0.069331958 0.001608386 0.004279305 0.008383366 0.001919547 0.003494106 -0.002380091 -0.004303853 0.001018490 0.003185533 -0.008281775 -0.004847458 -0.008869052 0.010755710 -0.004722795 0.007295974 -0.003057556 -0.002915360 0.004966449 0.002786431 -0.002479370 -0.000349677 -0.002727205 -0.002608414 0.004369214 0.003798567 0.004523588 -0.003293313 0.004015217 -0.000476190 0.000992380 -0.003718189 0.002271299 -0.002122160 0.013253728 -0.005317742 -0.055182777 -0.009132449 -0.009819235 0.000188343 -0.001356129 -0.012432223 -0.000083439 0.005500226 -0.001135523 0.010747794 -0.001590689 -0.002497132 -0.004595853 0.002411389 0.005783268 0.007310492 -0.005822097 0.003476032 -0.008315891 -0.004711391 0.009478766 0.000484253 0.001085907 -0.001095997 0.000004076 0.001485370 0.001273845 0.007081281 -0.004807810 0.001869466 0.004067131 0.001734913 -0.000307613 -0.007239275 0.001659782 0.003067714 -0.005009031 -0.002900537 -0.001524962 -0.002898561 0.002043375 0.004055621 0.004912616 0.000692968 -0.003914728 0.000604418 -0.001292287 0.002115923 0.002826698 -0.000552416 0.003567328 0.000528959 0.002698412 0.000740391 -0.000793450 0.002295224 -0.002226903 0.002814575 -0.001133364 -0.005983477 -0.003906020 0.003266820 0.004829685 -0.004348902 -0.000067588 -0.005884154 -0.003446798 -0.004203458 0.001019944 0.000323255 0.004468087 0.004613300 -0.004042633 -0.000561515 0.001475116 -0.000796245 -0.004993946 0.002750637 0.003811531 -0.000920109 -0.000965095 0.000158248 -0.000764003 -0.003986219 -0.003728037 0.000637776 0.002856505 0.003833227 -0.003210301 0.001762900 -0.003639721 -0.002496100 0.004662372 0.000224625 0.069331958 0.008995626 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -887.656005601260 -887.656056002191 -0.000050400932 -887.656055857985 0.000000144206 -887.656056112172 -0.000000254186 -887.656056172858 -0.000000060686 -887.656056180914 -0.000000008056 -887.656056181246 -0.000000000332 -887.656056181292 -0.000000000046 -887.656056181293 -0.000000000001 -887.656056181 9 8.830618719235e+02 -5.454892618358e+03 1.989439982800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.796313 -18.750498 -10.020092 -9.952110 -9.918532 -9.916505 -9.914520 -9.913771 -9.909271 -9.908904 -9.908584 -9.907294 -9.904096 -9.900895 -9.894507 -9.891914 -9.883823 -9.883602 -9.882127 -9.880666 -9.879498 -0.993919 -0.917995 -0.810046 -0.778986 -0.761696 -0.705296 -0.701213 -0.675409 -0.645045 -0.638005 -0.621573 -0.608980 -0.583202 -0.559854 -0.548121 -0.529892 -0.510247 -0.500010 -0.485675 -0.463125 -0.455927 -0.448147 -0.436040 -0.420815 -0.417929 -0.415704 -0.395594 -0.393082 -0.388158 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15.960058 15.956278 15.955120 15.955995 15.955916 15.954715 15.955721 15.958281 15.957248 15.957945 15.957699 15.956578 15.955985 15.955933 2.474845 2.798642 1.362056 1.500327 1.395467 1.581191 1.386540 1.607444 1.664529 1.357473 1.473393 1.384217 1.622641 1.392129 1.430389 1.516290 1.379170 1.265517 1.515006 1.121544 1.317022 1.222143 1.149413 1.133112 1.312890 1.376944 1.232659 1.854794 1.309378 1.131046 1.204871 1.094306 1.240727 1.440798 1.164584 1.168266 1.111634 1.147548 1.143841 1.326567 1.274004 1.594383 1.200589 1.237229 1.746168 1.369008 1.320912 1.304484 1.377728 1.367517 1.597193 2.049215 1.458211 1.288959 1.618547 2.007760 1.620859 2.072825 1.450487 2.038990 1.117306 1.112042 1.269683 1.321312 1.215985 1.302000 1.447858 1.376682 1.207603 1.175960 1.338176 1.144069 1.179444 1.215500 1.138056 1.102347 1.088063 1.201243 1.274894 1.293433 1.319205 1.268229 1.268482 1.299335 1.202616 1.301604 1.352664 1.262284 1.422228 1.376080 1.327985 1.512587 1.358085 1.052560 1.338745 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2.813991 2.870961 2.888784 2.963881 2.959159 3.159078 2.961228 2.996991 5.085800 5.396631 57.409382 57.416997 57.415052 57.409824 57.406893 57.414398 57.404516 57.398850 57.401038 57.403953 57.387560 57.400320 57.396656 57.395522 57.379369 57.383182 57.378348 57.394055 57.381384 105.848181 105.839350 8.830618719235D+02 PT5526.100S 2018-02-12T23:34:08.000+01:00 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 O O 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 -0.251491 -0.243213 0.364803 0.320504 -0.250596 -0.381552 -0.606612 -0.207798 -0.564480 -0.494819 -0.483037 -0.807434 -0.786797 0.262395 -0.502687 0.479496 -0.356118 -0.416736 -0.244136 -0.228638 -0.239421 0.289200 0.259275 0.256801 0.235453 0.242403 0.240209 0.224442 0.217522 0.233112 0.223674 0.217142 0.230431 0.207825 0.225686 0.206743 0.234929 0.222779 0.234734 0.222472 0.280167 0.238971 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22.52149 22.55192 22.56532 22.59352 22.59736 22.63314 22.64497 22.65393 22.65805 22.67418 22.68090 22.69481 22.69995 22.71424 22.73200 22.77503 41.52688 41.58335 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 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0.24495 1.17426 0.81421 0.72496 0.71752 0.91436 0.91468 0.87493 0.22710 0.23470 0.17233 1.17465 0.81386 0.80708 0.24345 0.87126 0.72322 0.84106 0.04370 0.15819 0.04985 1.17440 0.81407 0.74206 0.71500 0.70585 0.92592 0.96363 0.06310 0.14072 0.23629 1.17440 0.81403 0.75880 0.36855 0.82537 0.86804 0.89353 0.08819 -0.09604 -0.16418 1.17441 0.81402 0.75497 0.56358 0.82266 0.88385 0.89993 0.20313 0.07748 0.16997 1.17441 0.81406 0.75476 0.54532 0.81748 0.89140 0.89671 0.16994 0.14146 0.18484 1.17442 0.81414 0.75590 0.52148 0.81246 0.88956 0.90157 0.13576 0.09302 0.13287 1.17442 0.81416 0.75575 0.52093 0.82396 0.88193 0.89806 0.20503 0.04685 0.10517 1.17443 0.81417 0.75674 0.53110 0.81680 0.89960 0.88225 0.17754 0.16245 0.01910 0.51518 0.19766 0.51307 0.22947 0.50925 0.22851 0.51368 0.25221 0.51907 0.24718 0.51590 0.24173 0.51482 0.26537 0.51574 0.26793 0.51629 0.25644 0.51586 0.26690 0.51782 0.26369 0.51340 0.25587 0.51149 0.28488 0.51072 0.26768 0.51283 0.28390 0.51263 0.25286 0.51127 0.27263 0.50801 0.25238 0.51514 0.26316 0.51181 0.21970 0.51583 0.25115 0.51588 0.25651 0.51604 0.25736 0.51589 0.25512 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 O O 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 -0.265064 -0.281608 0.352327 0.305893 -0.246670 -0.374479 -0.596223 -0.199011 -0.561403 -0.486371 -0.474921 -0.791439 -0.769047 0.273676 -0.481028 0.469312 -0.364013 -0.390391 -0.231183 -0.226256 -0.234175 0.287161 0.257462 0.262243 0.234110 0.233751 0.242366 0.219808 0.216329 0.227272 0.217238 0.218492 0.230724 0.203632 0.221597 0.203267 0.234510 0.216105 0.239612 0.221693 0.268489 0.233021 0.227602 0.226591 0.228997 0.00000 1.27874563e-01 3.99725178e-01 -5.40240765e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3250 1.0160 -1.3732 1.7388 -116.5631 -121.8046 -125.5246 -2.4121 1.9138 4.4435 4.7344 -0.5071 -4.2272 -2.4121 1.9138 4.4435 -43.8223 -16.6340 -1.6581 -29.1945 3.8704 -26.9524 -19.0353 2.9283 0.5715 -6.0637 -7199.0520 -1596.8494 -1149.2207 -245.7792 209.6301 -133.8914 -35.3622 74.0746 -31.3847 -1328.6220 -1325.4486 -452.7146 -15.0725 13.2972 -49.2028 0 -887.6560562 3.682E-9 2.466E-5 3.5198783,-0.3770475,-3.1428308,-1.7933682,1.4228787,3.3036326 C01 [X(C19H24O2)] 0.1278746 0.3997252 -0.5402408 @ -0.000082542 -0.000045003 -0.000042492 -0.000040861 -0.000017757 0.000095632 -0.000036884 0.000000200 0.000021779 0.000048724 0.000004694 0.000021600 -0.000010605 0.000007600 -0.000008804 0.000093507 0.000007297 0.000007253 -0.000064180 0.000041383 0.000009446 -0.000035683 -0.000013188 0.000025537 -0.000009574 -0.000000668 -0.000025715 0.000009478 -0.000038260 -0.000004154 0.000039982 0.000008829 0.000000081 0.000010944 0.000003112 -0.000000709 -0.000029717 0.000010707 -0.000019253 0.000072223 0.000008412 -0.000079840 0.000052300 0.000049740 -0.000028541 0.000006107 -0.000003889 0.000067800 -0.000034922 0.000021902 -0.000004499 -0.000002444 0.000020622 0.000009743 -0.000009303 -0.000018563 -0.000023812 0.000002215 0.000009137 0.000001712 0.000004841 -0.000007085 0.000009931 0.000001596 -0.000015839 -0.000001305 -0.000040331 -0.000013317 -0.000015854 0.000020481 -0.000025396 -0.000011861 -0.000001994 -0.000005621 -0.000007543 0.000005767 -0.000002650 -0.000006719 0.000008832 -0.000001594 0.000018172 0.000020142 -0.000011887 0.000016350 -0.000008517 0.000008088 0.000000510 -0.000003303 0.000005666 0.000005154 -0.000006982 -0.000013558 0.000005173 -0.000007436 -0.000011451 -0.000006718 -0.000000935 -0.000001071 -0.000006073 -0.000006025 0.000001595 -0.000004060 -0.000007555 -0.000000101 -0.000001258 0.000003153 0.000005106 0.000001784 0.000007888 -0.000000165 -0.000000734 0.000008308 0.000002069 0.000006267 0.000006128 0.000006391 -0.000003852 -0.000007885 0.000009590 -0.000018222 0.000006375 0.000003380 -0.000013738 0.000002148 0.000009273 -0.000006177 0.000005897 -0.000002101 0.000002787 0.000003170 0.000002194 0.000007644 0.000007473 0.000002178 0.000007578 260.20209999999986 AuxInfo=1/0/N:12,13,21,19,20,17,18,11,10,9,7,15,16,8,5,6,14,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,17.3,20.1/rA:45OO1CCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3s6;s4;s5s8;s5;s8s10;s4;s4;s1s2s6;s1;s15;s16;s16;s17;s18;s19s20;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000255830 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:12,13,21,19,20,17,18,11,10,9,7,15,16,8,5,6,14,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,17.3,20.1/rA:45OO1CCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3s6;s4;s5s8;s5;s8s10;s4;s4;s1s2s6;s1;s15;s16;s16;s17;s18;s19s20;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15994.inp" -scrdir="/scratch/" chk=000255830-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000255830 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000560 0.000103 0.069955 0.025843 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.746316e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1694.7347050941 258 600 258 77 77 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 45 45 45 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 0 260.20209999999986 AuxInfo=1/0/N:12,13,21,19,20,17,18,11,10,9,7,15,16,8,5,6,14,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,17.3,20.1/rA:45OO1CCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3s6;s4;s5s8;s5;s8s10;s4;s4;s1s2s6;s1;s15;s16;s16;s17;s18;s19s20;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340941 0.000000 3.715057 3.190819 0.000000 4.744345 4.691122 1.582701 0.000000 4.284478 3.158913 1.544263 2.489690 0.000000 2.366420 2.455362 1.567931 2.732006 2.710656 0.000000 3.766209 3.054503 1.513046 2.732519 2.659670 1.544633 0.000000 5.572930 5.190029 2.428842 1.581987 2.278963 3.825127 3.815389 0.000000 4.759424 4.211045 2.393365 2.446150 1.554273 3.510265 3.852385 1.558169 0.000000 5.762207 4.387604 2.507940 3.008210 1.562770 3.923406 3.282830 2.448866 2.417396 0.000000 6.491985 5.573103 2.986339 2.590255 2.456763 4.550105 4.039588 1.557228 2.394140 1.573710 0.000000 5.854014 5.731847 2.603982 1.548293 3.630227 3.626909 3.079147 2.616384 3.832872 3.613439 3.011966 0.000000 4.502147 5.184194 2.618401 1.552055 3.590419 3.051630 3.657205 2.553896 3.133853 4.436237 3.936753 2.510196 0.000000 1.404699 1.259211 2.656978 3.985692 3.134598 1.482012 2.611565 4.751765 3.961443 4.518042 5.421717 5.045595 4.206636 0.000000 1.507986 2.771578 5.009278 6.120395 5.268325 3.767157 5.046250 6.760626 5.714664 6.751854 7.619071 7.300495 5.888290 2.474165 0.000000 2.495645 3.447475 5.460257 6.422716 5.397060 4.525845 5.865874 6.752826 5.509440 6.913322 7.682995 7.787667 6.113003 3.297637 1.513297 0.000000 3.317821 3.327545 5.440047 6.473475 4.978494 4.837843 5.981461 6.505619 5.082352 6.384635 7.252084 7.900277 6.418678 3.588117 2.545326 1.419621 0.000000 3.377322 4.783239 6.380738 7.099150 6.400316 5.453062 6.908443 7.414438 6.235643 7.943776 8.519460 8.488945 6.504412 4.425425 2.545020 1.417889 2.446589 0.000000 4.564976 4.598118 6.333257 7.178890 5.672920 5.949568 7.088091 6.950830 5.457686 6.994991 7.719780 8.680706 7.057254 4.842271 3.843574 2.456735 1.412213 2.823574 0.000000 4.610743 5.742505 7.159998 7.750257 6.956740 6.462166 7.888383 7.810490 6.547773 8.444613 8.923410 9.222023 7.137688 5.493989 3.845524 2.458594 2.827720 1.413032 2.447809 0.000000 5.099117 5.668245 7.140335 7.788125 6.634505 6.679604 7.969518 7.594912 6.191098 8.014641 8.552293 9.312221 7.397000 5.669185 4.354214 2.840920 2.450814 2.448421 1.415188 1.414365 0.000000 3.933624 2.376037 2.228592 3.473996 1.099839 2.849545 2.950675 3.334879 2.278412 2.244591 3.441020 4.616680 4.408201 2.733020 4.666918 4.774729 4.210923 5.917528 4.980971 6.490629 6.085679 0.000000 2.430142 3.340605 2.273480 2.878766 3.588293 1.091993 2.268122 4.191127 4.080896 4.772880 5.135595 3.642965 2.686476 2.164024 3.936382 4.743361 5.314930 5.441247 6.395346 6.503001 6.925756 3.854042 0.000000 4.072278 2.743579 2.240274 3.632500 2.834927 2.249477 1.095525 4.447239 4.276640 3.277805 4.382226 3.968757 4.669504 2.763538 5.125526 5.977819 5.941099 7.165711 7.089014 8.145068 8.113226 2.804732 3.143755 0.000000 4.446817 4.046538 2.265872 2.963313 3.578339 2.256028 1.094373 4.264407 4.629061 3.963128 4.465284 2.778349 3.793770 3.481295 5.800241 6.723906 6.967277 7.685126 8.089963 8.718082 8.901312 4.007143 2.541168 1.847189 0.000000 6.289509 6.158485 3.416356 2.241255 3.333902 4.687589 4.797417 1.103884 2.274217 3.447560 2.241079 3.049470 2.688496 5.631668 7.472059 7.347575 7.139591 7.838826 7.438480 8.114408 7.924095 4.345930 4.872146 5.505980 5.136349 0.000000 4.148486 4.090078 2.685188 2.729368 2.235960 3.358485 4.125919 2.251545 1.103136 3.433408 3.420391 4.259291 2.855341 3.651816 5.055210 4.726671 4.446973 5.296511 4.783856 5.585046 5.349228 2.693064 3.746830 4.651880 4.905282 2.700691 0.000000 5.580408 4.825342 3.405651 3.456310 2.230465 4.524021 4.793922 2.228959 1.105061 2.678024 2.627447 4.729228 4.140592 4.786506 6.352766 5.948165 5.288054 6.652884 5.424532 6.764406 6.191705 2.701840 5.152261 5.065362 5.608683 2.691269 1.795486 0.000000 5.965700 4.468494 2.670073 3.325424 2.220380 3.951671 2.913916 3.199173 3.375415 1.104895 2.244604 3.543118 4.838512 4.635527 7.000954 7.376922 6.937816 8.486480 7.699763 9.122351 8.767333 2.738251 4.815298 2.735084 3.441926 4.209823 4.305558 3.764740 0.000000 6.356233 4.738712 3.472915 4.039851 2.208328 4.768505 4.198065 3.232621 2.887652 1.105170 2.229182 4.694702 5.393702 5.105894 7.163065 7.185650 6.451770 8.253971 6.931121 8.636251 8.033999 2.496159 5.688842 3.990368 4.952648 4.114936 3.910545 2.730614 1.782803 0.000000 7.287720 6.307048 3.973350 3.543632 3.166186 5.510620 5.089318 2.190402 2.777894 2.224490 1.105958 4.006530 4.723823 6.250958 8.314976 8.210706 7.639896 9.000700 7.927560 9.248536 8.743723 4.018748 6.109683 5.355240 5.563476 2.500010 3.809183 2.563466 3.016455 2.376378 0.000000 7.107165 6.234583 3.426906 2.830579 3.279903 4.965806 4.207956 2.236002 3.390353 2.248139 1.102819 2.639275 4.217578 6.017779 8.331355 8.532361 8.193631 9.374138 8.739554 9.857294 9.561944 4.275371 5.457457 4.591795 4.374781 2.721711 4.343170 3.718992 2.434710 2.962071 1.775878 0.000000 6.282139 5.760791 2.780589 2.216377 3.588005 3.939406 2.977291 2.953823 4.097750 3.175454 2.761478 1.103437 3.493164 5.279542 7.674729 8.215128 8.205942 9.054770 9.024092 9.804682 9.791848 4.525926 4.191554 3.630252 2.661072 3.560991 4.735129 4.882139 2.839368 4.217312 3.778644 2.160160 0.000000 5.697742 5.840449 2.977739 2.199563 4.293109 3.542102 3.042869 3.572409 4.621879 4.470649 4.073539 1.106757 2.689742 5.022980 7.191130 7.846889 8.139626 8.512516 9.029839 9.369616 9.610397 5.161207 3.313068 4.017595 2.427768 3.985767 4.875178 5.607666 4.260043 5.573303 5.095887 3.699777 1.780974 0.000000 6.743323 6.730279 3.554606 2.197413 4.392440 4.618989 4.179358 2.828719 4.275566 4.233828 3.240686 1.106561 2.814401 6.019975 8.188186 8.568415 8.667819 9.162851 9.335150 9.798827 9.880987 5.446506 4.537513 5.055562 3.861857 2.863218 4.699107 5.054737 4.282748 5.242681 4.040957 2.720631 1.789897 1.783470 0.000000 4.269100 5.247225 2.952396 2.211855 4.221574 2.906885 3.567997 3.535616 4.054551 5.117589 4.781808 2.748957 1.105828 4.133009 5.721959 6.169750 6.685140 6.535195 7.466661 7.334961 7.768537 4.928334 2.198049 4.643321 3.491226 3.752368 3.720253 5.113659 5.333965 6.130427 5.666561 4.935483 3.741873 2.460186 3.174477 0.000000 3.980793 4.845551 2.847577 2.218795 3.525331 3.062592 4.026563 2.799582 2.840712 4.639778 4.295755 3.496143 1.103641 3.876978 5.230095 5.251068 5.553241 5.543097 6.094266 6.087479 6.346695 4.171055 2.759221 4.938293 4.397849 2.922304 2.200250 3.783498 5.201839 5.466435 4.958357 4.813057 4.381652 3.725202 3.832333 1.783223 0.000000 5.551281 6.262075 3.567344 2.191335 4.389744 4.148702 4.622956 2.806867 3.684032 5.015503 4.182730 2.752639 1.106580 5.305985 6.905372 7.030020 7.314538 7.293864 7.823022 7.805965 8.059224 5.296235 3.744579 5.638139 4.641768 2.503556 3.464531 4.545664 5.464941 5.944804 4.828937 4.342172 3.804872 3.008666 2.600561 1.781009 1.789639 0.000000 2.122930 2.378308 5.177428 6.480930 5.316617 3.984814 5.010926 7.088790 6.006825 6.688833 7.746080 7.589363 6.489909 2.550116 1.103724 2.178172 2.726572 3.405736 4.109794 4.590527 4.872651 4.558390 4.369129 4.854512 5.810653 7.909052 5.514489 6.588221 6.833319 7.010127 8.444465 8.444259 7.813052 7.503167 8.549370 6.344530 5.924217 7.552939 0.000000 2.057124 3.723852 5.764952 6.775935 6.208994 4.383960 5.689037 7.556178 6.616544 7.694900 8.494970 7.871576 6.369909 3.268354 1.101356 2.178577 3.443276 2.682747 4.616628 4.082658 4.873838 5.684085 4.316707 5.841091 6.302334 8.213649 5.895374 7.313519 7.894543 8.174223 9.235254 9.149720 8.313968 7.629136 8.742630 6.044191 5.739148 7.352415 1.814375 0.000000 3.353200 2.611751 5.037485 6.246987 4.455864 4.524217 5.449049 6.266593 4.842484 5.756679 6.805084 7.600289 6.447325 3.221343 2.738574 2.173706 1.095840 3.435545 2.184630 3.923494 3.447639 3.538226 5.192549 5.238980 6.483384 7.027833 4.424538 5.031571 6.223742 5.752748 7.214640 7.724301 7.765573 7.874434 8.434751 6.729498 5.709550 7.399674 2.530028 3.770873 0.000000 3.469295 5.277149 6.725630 7.364643 6.975905 5.641345 7.143918 7.864080 6.834047 8.537833 9.050281 8.663814 6.608901 4.730330 2.748216 2.178681 3.440481 1.097104 3.920677 2.178739 3.442153 6.578210 5.432058 7.487285 7.801510 8.252536 5.860811 7.369656 9.013938 8.956444 9.609958 9.829478 9.299597 8.556621 9.327156 6.474937 5.702601 7.373833 3.720589 2.452006 4.339808 0.000000 5.365741 4.975340 6.646911 7.503026 5.751455 6.472481 7.450743 7.074715 5.529156 6.909193 7.672978 8.997292 7.552223 5.407217 4.719861 3.447811 2.176037 3.919349 1.095779 3.441199 2.180185 5.014708 7.041662 7.356621 8.498477 7.568867 5.019526 5.290152 7.658159 6.674632 7.753696 8.731551 9.248455 9.453884 9.628552 8.070355 6.629459 8.284558 4.818879 5.574412 2.516003 5.016452 0.000000 5.434075 6.765026 7.999316 8.452275 7.866083 7.292799 8.763108 8.519930 7.335949 9.353479 9.718729 9.907400 7.684984 6.418343 4.721927 3.449680 3.923536 2.178284 3.441757 1.095823 2.180093 7.476910 7.214008 9.093115 9.537504 8.715506 6.320687 7.549560 10.057209 9.575855 10.021017 10.637530 10.565561 10.023468 10.414444 7.852428 6.618119 8.255690 5.535570 4.776478 5.019306 2.507861 4.347966 0.000000 6.160273 6.652745 7.967669 8.513411 7.354727 7.632510 8.892220 8.165975 6.763196 8.655201 9.106442 10.055656 8.108323 6.683251 5.450178 3.936883 3.444038 3.441799 2.182249 2.180456 1.095964 6.845126 7.881570 9.042161 9.833160 8.398232 5.946965 6.619094 9.479521 8.594237 9.180499 10.146997 10.543959 10.420023 10.550901 8.560547 7.036835 8.676590 5.948506 5.949795 4.354824 4.347625 2.513287 2.511809 0.000000 C19H24O2 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 0 260.20209999999986 AuxInfo=1/0/N:12,13,21,19,20,17,18,11,10,9,7,15,16,8,5,6,14,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,17.3,20.1/rA:45OO1CCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3s6;s4;s5s8;s5;s8s10;s4;s4;s1s2s6;s1;s15;s16;s16;s17;s18;s19s20;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5562627 0.1736380 0.1621154 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= 15225 NPrTT= 76758 LenC2= 13559 LenP2D= 43003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.09D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 249 250 251 252 253 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -887.235283012495 -887.249595456776 -0.014312444281 -887.486055676849 -0.236460220074 -886.524124638028 0.961931038822 -887.562530862363 -1.038406224335 -887.652090478591 -0.089559616228 -887.655506011912 -0.003415533321 -887.655783314067 -0.000277302155 -887.655839375046 -0.000056060980 -887.656036594369 -0.000197219322 -887.656038789537 -0.000002195168 -887.656038631379 0.000000158157 -887.656041278420 -0.000002647041 -887.656041608904 -0.000000330484 -887.656041613040 -0.000000004136 -887.656041613143 -0.000000000103 -887.656041613156 -0.000000000013 -887.656041613206 -0.000000000050 -887.656041613 18 8.830619703512e+02 -5.454892551148e+03 1.989439834090e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221860 IEndB= 221860 NGot= 402653184 MDV= 402514787 LenX= 402514787 LenY= 402447782 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652472 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 2.64D+02 6.51D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 9.88D+01 2.29D+00. 135 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 2.54D-01 5.33D-02. 135 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.08D-04 7.18D-04. 74 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 1.11D-08 6.58D-06. 4 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 9.24D-13 5.63D-08. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.04D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.21D-15 Solved reduced A of dimension 621 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.194 10.948 193.726 17.691 -6.587 179.286 325.968 25.048 352.198 46.587 -22.807 353.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6962.100S 2018-02-13T00:03:41.000+01:00 -18.79631 -18.75050 -10.02009 -9.95211 -9.91854 -9.91651 -9.91452 -9.91377 -9.90928 -9.90890 -9.90858 -9.90730 -9.90411 -9.90090 -9.89451 -9.89191 -9.88382 -9.88360 -9.88212 -9.88065 -9.87950 -0.99392 -0.91800 -0.81005 -0.77900 -0.76170 -0.70530 -0.70121 -0.67541 -0.64505 -0.63800 -0.62157 -0.60898 -0.58320 -0.55985 -0.54812 -0.52989 -0.51025 -0.50001 -0.48568 -0.46314 -0.45593 -0.44814 -0.43604 -0.42081 -0.41793 -0.41571 -0.39560 -0.39308 -0.38816 -0.38584 -0.37498 -0.37046 -0.36277 -0.35726 -0.34741 -0.34416 -0.33613 -0.32713 -0.32381 -0.31188 -0.31118 -0.30406 -0.30150 -0.29487 -0.29194 -0.28992 -0.28270 -0.27342 -0.26585 -0.26121 -0.24894 -0.24765 -0.23106 -0.22768 -0.22693 -0.21726 -0.04936 -0.04077 -0.03890 0.05917 0.07686 0.08031 0.08150 0.09280 0.09822 0.10072 0.10221 0.10458 0.10689 0.11282 0.12312 0.12747 0.13555 0.13704 0.13771 0.13941 0.14557 0.15024 0.15091 0.15517 0.15970 0.16408 0.16631 0.16961 0.17453 0.18229 0.18527 0.18661 0.19147 0.20685 0.20814 0.21419 0.21819 0.22541 0.22729 0.23260 0.23944 0.23994 0.25172 0.25871 0.26127 0.26480 0.26723 0.27458 0.27839 0.28708 0.29323 0.29539 0.30191 0.30695 0.30954 0.31955 0.32614 0.33350 0.33993 0.34612 0.35032 0.35689 0.35768 0.36642 0.37157 0.37766 0.38136 0.38591 0.38917 0.39353 0.39967 0.40154 0.41341 0.41515 0.42079 0.42227 0.43658 0.44286 0.44675 0.45026 0.45372 0.45651 0.46963 0.47544 0.48151 0.49467 0.49737 0.49912 0.51334 0.52525 0.52766 0.53734 0.54383 0.55892 0.56696 0.58328 0.59117 0.60436 0.61439 0.62402 0.63927 0.64943 0.66299 0.67664 0.69902 0.70192 0.72785 0.73864 0.77412 0.79146 0.80262 0.83317 0.84736 0.85687 0.86847 0.88409 0.90865 0.91151 0.93074 0.93523 0.94964 0.96322 0.97121 0.98317 0.99171 1.00198 1.01586 1.02388 1.04258 1.05658 1.06849 1.08739 1.10325 1.10617 1.11170 1.11491 1.13692 1.14441 1.15192 1.17530 1.18571 1.19304 1.20495 1.21242 1.23189 1.23951 1.25775 1.26328 1.27929 1.30965 1.33597 1.35621 1.36005 1.43342 1.44229 1.45901 1.50059 1.53231 1.72377 1.79217 22.30224 22.38747 22.49629 22.52149 22.55191 22.56532 22.59353 22.59736 22.63314 22.64497 22.65393 22.65805 22.67417 22.68090 22.69481 22.69995 22.71424 22.73200 22.77503 41.52688 41.58335 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 O O 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 -0.265147 -0.281680 0.352255 0.306335 -0.246465 -0.374268 -0.596584 -0.199602 -0.561277 -0.486448 -0.474536 -0.791564 -0.769171 0.273837 -0.480805 0.469374 -0.364398 -0.390268 -0.231144 -0.226273 -0.234194 0.287131 0.257416 0.262300 0.234124 0.233822 0.242362 0.219777 0.216347 0.227271 0.217222 0.218392 0.230709 0.203612 0.221621 0.203288 0.234522 0.216115 0.239549 0.221652 0.268646 0.232967 0.227586 0.226582 0.229009 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 O O C C C C C C C C C C C C C C C C C C C -0.265147 -0.281680 0.352255 0.306335 0.040666 -0.116853 -0.100160 0.034220 -0.099139 -0.042830 -0.038922 -0.135621 -0.115246 0.273837 -0.019605 0.469374 -0.095752 -0.157302 -0.003558 0.000309 -0.005185 0.00000 -1.57667984e-01 2.65811373e-01 6.10318674e-01 2.21193638e+02 1.09479399e+01 1.93726308e+02 1.76914490e+01 -6.58677233e+00 1.79285740e+02 -11.0419 -7.2809 -0.0007 -0.0003 0.0003 5.5666 14.3165 24.4773 32.1683 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7548 24.4140 32.0000 58.5042 75.2912 89.5267 126.6924 172.9260 195.1108 215.4026 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